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	hartrees
Energy at 0K	-207.633972
Energy at 298.15K
HF Energy	-206.872238
Nuclear repulsion energy	104.488532

Atom	x (Å)	y (Å)	z (Å)
C1	1.372	1.048	0.000
N2	0.000	0.596	0.000
C3	-0.574	-0.454	0.000
O4	-1.244	-1.407	0.000
H5	1.382	2.132	0.000
H6	1.893	0.694	0.887
H7	1.893	0.694	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4440	2.4572	3.5874	1.0850	1.0879	1.0879
N2	1.4440		1.1965	2.3586	2.0661	2.0926	2.0926
C3	2.4572	1.1965		1.1659	3.2421	2.8614	2.8614
O4	3.5874	2.3586	1.1659		4.4075	3.8786	3.8786
H5	1.0850	2.0661	3.2421	4.4075		1.7657	1.7657
H6	1.0879	2.0926	2.8614	3.8786	1.7657		1.7739
H7	1.0879	2.0926	2.8614	3.8786	1.7657	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.863	N2	C1	H5	108.733
N2	C1	H6	110.703	N2	C1	H7	110.703
N2	C3	O4	173.540	H5	C1	H6	108.705
H5	C1	H7	108.705	H6	C1	H7	109.240

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3/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: MP3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)