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	hartrees
Energy at 0K	-207.643530
Energy at 298.15K
HF Energy	-206.871076
Nuclear repulsion energy	104.129898

Atom	x (Å)	y (Å)	z (Å)
C1	1.381	1.038	0.000
N2	0.000	0.606	0.000
C3	-0.576	-0.448	0.000
O4	-1.253	-1.407	0.000
H5	1.403	2.124	0.000
H6	1.897	0.676	0.889
H7	1.897	0.676	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4466	2.4575	3.5937	1.0866	1.0896	1.0896
N2	1.4466		1.2019	2.3715	2.0673	2.0960	2.0960
C3	2.4575	1.2019		1.1734	3.2462	2.8587	2.8587
O4	3.5937	2.3715	1.1734		4.4189	3.8798	3.8798
H5	1.0866	2.0673	3.2462	4.4189		1.7694	1.7694
H6	1.0896	2.0960	2.8587	3.8798	1.7694		1.7772
H7	1.0896	2.0960	2.8587	3.8798	1.7694	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.015	N2	C1	H5	108.555
N2	C1	H6	110.688	N2	C1	H7	110.688
N2	C3	O4	173.438	H5	C1	H6	108.792
H5	C1	H7	108.792	H6	C1	H7	109.279

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)