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	hartrees
Energy at 0K	-207.408858
Energy at 298.15K
HF Energy	-206.788350
Nuclear repulsion energy	103.611170

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	1.093	0.000
N2	0.000	0.594	0.000
C3	-0.562	-0.473	0.000
O4	-1.235	-1.446	0.000
H5	1.323	2.184	0.000
H6	1.894	0.756	0.893
H7	1.894	0.756	-0.893

	C1	N2	C3	O4	H5	H6	H7
C1		1.4453	2.4765	3.6274	1.0920	1.0951	1.0951
N2	1.4453		1.2060	2.3840	2.0689	2.1002	2.1002
C3	2.4765	1.2060		1.1824	3.2582	2.8881	2.8881
O4	3.6274	2.3840	1.1824		4.4406	3.9287	3.9287
H5	1.0920	2.0689	3.2582	4.4406		1.7783	1.7783
H6	1.0951	2.1002	2.8881	3.9287	1.7783		1.7855
H7	1.0951	2.1002	2.8881	3.9287	1.7783	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.973	N2	C1	H5	108.450
N2	C1	H6	110.773	N2	C1	H7	110.773
N2	C3	O4	173.096	H5	C1	H6	108.792
H5	C1	H7	108.792	H6	C1	H7	109.211

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)