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	hartrees
Energy at 0K	-207.640496
Energy at 298.15K
HF Energy	-206.871440
Nuclear repulsion energy	104.212106

Atom	x (Å)	y (Å)	z (Å)
C1	1.373	1.051	0.000
N2	0.000	0.600	0.000
C3	-0.573	-0.455	0.000
O4	-1.246	-1.413	0.000
H5	1.381	2.138	0.000
H6	1.894	0.697	0.888
H7	1.894	0.697	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4453	2.4606	3.5963	1.0865	1.0894	1.0894
N2	1.4453		1.2000	2.3676	2.0671	2.0947	2.0947
C3	2.4606	1.2000		1.1714	3.2464	2.8641	2.8641
O4	3.5963	2.3676	1.1714		4.4173	3.8865	3.8865
H5	1.0865	2.0671	3.2464	4.4173		1.7690	1.7690
H6	1.0894	2.0947	2.8641	3.8865	1.7690		1.7767
H7	1.0894	2.0947	2.8641	3.8865	1.7690	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.724	N2	C1	H5	108.635
N2	C1	H6	110.676	N2	C1	H7	110.676
N2	C3	O4	173.448	H5	C1	H6	108.774
H5	C1	H7	108.774	H6	C1	H7	109.257

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)