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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SHIFT=80 PULAY Cyclopentadienyl molybdenum nitrosyl dicarbonyl <Mo-C(Cp)> <Mo-C(C=O)><> <><><> <Mo-N> GR=PW91D Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 C 2.42824000 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 C 2.00717900 +1 130.8703587 +1 0.0000000 +0 1 2 0 0.0000 C 2.03934398 +1 90.8748187 +1 -87.6685840 +1 1 2 3 0.0000 N 1.84927900 +1 138.4596937 +1 -179.7751653 +1 1 2 3 0.0000 O 1.16419436 +1 179.8101785 +1 -123.8325912 +1 3 1 2 0.0000 O 1.16395000 +1 179.8442313 +1 -9.4836062 +1 4 1 2 0.0000 O 1.21642881 +1 178.8192587 +1 136.2262400 +1 5 1 2 0.0000 C 1.42421838 +1 75.8778190 +1 -131.3589728 +1 2 1 3 0.0000 C 1.43946401 +1 108.0866747 +1 65.7656308 +1 9 2 1 0.0000 C 1.42399290 +1 108.1044406 +1 -0.1115049 +1 10 9 2 0.0000 C 1.44175494 +1 71.5804726 +1 -16.3156502 +1 2 1 3 0.0000 H 1.07857722 +1 123.9338855 +1 104.4266840 +1 2 1 3 0.0000 H 1.07751282 +1 126.2668937 +1 -119.7454656 +1 9 2 1 0.0000 H 1.07737838 +1 125.3980286 +1 174.5191784 +1 10 9 2 0.0000 H 1.07844775 +1 126.0581918 +1 172.3023978 +1 11 10 9 0.0000 H 1.07593616 +1 125.6966412 +1 122.9183543 +1 12 2 1 0.0000