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	hartrees
Energy at 0K	-207.534917
Energy at 298.15K
HF Energy	-206.873146
Nuclear repulsion energy	104.958139

Atom	x (Å)	y (Å)	z (Å)
C1	1.340	1.089	0.000
N2	0.000	0.576	0.000
C3	-0.564	-0.469	0.000
O4	-1.213	-1.431	0.000
H5	1.300	2.168	0.000
H6	1.874	0.762	0.882
H7	1.874	0.762	-0.882

	C1	N2	C3	O4	H5	H6	H7
C1		1.4353	2.4606	3.5880	1.0791	1.0820	1.0820
N2	1.4353		1.1872	2.3453	2.0549	2.0799	2.0799
C3	2.4606	1.1872		1.1609	3.2286	2.8702	2.8702
O4	3.5880	2.3453	1.1609		4.3893	3.8884	3.8884
H5	1.0791	2.0549	3.2286	4.3893		1.7566	1.7566
H6	1.0820	2.0799	2.8702	3.8884	1.7566		1.7642
H7	1.0820	2.0799	2.8702	3.8884	1.7566	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.329	N2	C1	H5	108.793
N2	C1	H6	110.645	N2	C1	H7	110.645
N2	C3	O4	174.377	H5	C1	H6	108.746
H5	C1	H7	108.746	H6	C1	H7	109.219

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)