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	hartrees
Energy at 0K	-207.691613
Energy at 298.15K
HF Energy	-206.882751
Nuclear repulsion energy	103.957510

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	1.088	0.000
N2	0.000	0.595	0.000
C3	-0.559	-0.473	0.000
O4	-1.231	-1.441	0.000
H5	1.325	2.172	0.000
H6	1.883	0.751	0.886
H7	1.883	0.751	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4393	2.4681	3.6156	1.0839	1.0868	1.0868
N2	1.4393		1.2056	2.3795	2.0598	2.0869	2.0869
C3	2.4681	1.2056		1.1785	3.2476	2.8719	2.8719
O4	3.6156	2.3795	1.1785		4.4261	3.9100	3.9100
H5	1.0839	2.0598	3.2476	4.4261		1.7651	1.7651
H6	1.0868	2.0869	2.8719	3.9100	1.7651		1.7725
H7	1.0868	2.0869	2.8719	3.9100	1.7651	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.686	N2	C1	H5	108.628
N2	C1	H6	110.631	N2	C1	H7	110.631
N2	C3	O4	172.886	H5	C1	H6	108.816
H5	C1	H7	108.816	H6	C1	H7	109.276

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/aug-cc-pVQZ

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: MP2/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)