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	hartrees
Energy at 0K	-207.845687
Energy at 298.15K
HF Energy	-206.883154
Nuclear repulsion energy	104.235051

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	1.069	0.000
N2	0.000	0.596	0.000
C3	-0.565	-0.464	0.000
O4	-1.237	-1.425	0.000
H5	1.351	2.153	0.000
H6	1.888	0.724	0.886
H7	1.888	0.724	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4398	2.4604	3.6007	1.0842	1.0870	1.0870
N2	1.4398		1.2009	2.3698	2.0611	2.0892	2.0892
C3	2.4604	1.2009		1.1732	3.2428	2.8656	2.8656
O4	3.6007	2.3698	1.1732		4.4158	3.8950	3.8950
H5	1.0842	2.0611	3.2428	4.4158		1.7645	1.7645
H6	1.0870	2.0892	2.8656	3.8950	1.7645		1.7716
H7	1.0870	2.0892	2.8656	3.8950	1.7645	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.221	N2	C1	H5	108.667
N2	C1	H6	110.770	N2	C1	H7	110.770
N2	C3	O4	173.091	H5	C1	H6	108.716
H5	C1	H7	108.716	H6	C1	H7	109.149

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/cc-pVQZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)