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PM7 Hydrogen isocyanate H=-24.3 HR=JANAF86 I=11.6 IR=LLNBS82 H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 N 0.98341004 +1 0.0000000 +0 0.0000000 +0 1 0 0 C 1.21914772 +1 137.8811896 +1 0.0000000 +0 2 1 0 O 1.17343330 +1 166.6805536 +1 -179.9996572 +1 3 2 1