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	hartrees
Energy at 0K	-207.709957
Energy at 298.15K
HF Energy	-206.871993
Nuclear repulsion energy	104.499070

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	1.155	0.000
N2	0.000	0.560	0.000
C3	-0.544	-0.499	0.000
O4	-1.185	-1.476	0.000
H5	1.197	2.234	0.000
H6	1.860	0.858	0.886
H7	1.860	0.858	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4333	2.4796	3.6214	1.0843	1.0869	1.0869
N2	1.4333		1.1904	2.3557	2.0576	2.0813	2.0813
C3	2.4796	1.1904		1.1687	3.2399	2.8985	2.8985
O4	3.6214	2.3557	1.1687		4.4085	3.9369	3.9369
H5	1.0843	2.0576	3.2399	4.4085		1.7654	1.7654
H6	1.0869	2.0813	2.8985	3.9369	1.7654		1.7715
H7	1.0869	2.0813	2.8985	3.9369	1.7654	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.681	N2	C1	H5	108.844
N2	C1	H6	110.600	N2	C1	H7	110.600
N2	C3	O4	173.915	H5	C1	H6	108.799
H5	C1	H7	108.799	H6	C1	H7	109.156

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)