Accuracy
t-butyl methyl ether
777 t-Butyl methyl ether
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Geometry predicted using PM7
ΔHf: -67.8 kcal/mol, REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
PM7
t-Butyl methyl ether
H=-67.8 HR=G3-99
C -0.00173384 +1 -0.00477366 +1 -0.02088782 +1
C 0.24310613 +1 1.50808478 +1 -0.05836886 +1
C -1.50018301 +1 -0.32297356 +1 -0.05594607 +1
C 0.74001481 +1 -0.70860001 +1 -1.16944402 +1
O 0.61964669 +1 -0.59506096 +1 1.11396082 +1
C 0.16481379 +1 -0.17929919 +1 2.38247131 +1
H -0.30933154 +1 2.03329971 +1 0.72615685 +1
H 1.30735889 +1 1.73080652 +1 0.08160459 +1
H -0.06672027 +1 1.93155832 +1 -1.01896598 +1
H -1.67397497 +1 -1.38660377 +1 0.14731881 +1
H -2.05964291 +1 0.25200791 +1 0.68809757 +1
H -1.92759710 +1 -0.09532092 +1 -1.03711417 +1
H 1.81832211 +1 -0.51717265 +1 -1.10973167 +1
H 0.60603014 +1 -1.79544538 +1 -1.11023167 +1
H 0.38307864 +1 -0.36825072 +1 -2.14380853 +1
H 0.33311397 +1 0.89003649 +1 2.53603714 +1
H -0.88801092 +1 -0.43469122 +1 2.53082907 +1
H 0.79689055 +1 -0.76289470 +1 3.06543476 +1