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	hartrees
Energy at 0K	-207.633442
Energy at 298.15K
HF Energy	-206.871854
Nuclear repulsion energy	104.342830

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	1.053	0.000
N2	0.000	0.597	0.000
C3	-0.573	-0.455	0.000
O4	-1.243	-1.413	0.000
H5	1.376	2.139	0.000
H6	1.893	0.700	0.888
H7	1.893	0.700	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4442	2.4599	3.5931	1.0863	1.0891	1.0891
N2	1.4442		1.1980	2.3631	2.0669	2.0935	2.0935
C3	2.4599	1.1980		1.1688	3.2449	2.8644	2.8644
O4	3.5931	2.3631	1.1688		4.4132	3.8846	3.8846
H5	1.0863	2.0669	3.2449	4.4132		1.7682	1.7682
H6	1.0891	2.0935	2.8644	3.8846	1.7682		1.7760
H7	1.0891	2.0935	2.8644	3.8846	1.7682	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.979	N2	C1	H5	108.709
N2	C1	H6	110.676	N2	C1	H7	110.676
N2	C3	O4	173.561	H5	C1	H6	108.744
H5	C1	H7	108.744	H6	C1	H7	109.244

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCD/daug-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: CCD/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)