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	hartrees
Energy at 0K	-207.108664
Energy at 298.15K
HF Energy	-206.671596
Nuclear repulsion energy	101.501727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3190	3031	12.92	81.28	0.66	0.79
2	A'	3075	2922	42.04	147.66	0.01	0.02
3	A'	2309	2194	688.77	2.58	0.25	0.40
4	A'	1571	1493	7.47	21.18	0.75	0.86
5	A'	1529	1453	30.47	18.89	0.55	0.71
6	A'	1415	1345	11.10	31.95	0.28	0.43
7	A'	1191	1131	18.47	4.71	0.62	0.76
8	A'	826	785	27.84	19.08	0.24	0.38
9	A'	545	518	22.02	1.41	0.23	0.37
10	A'	202	192	17.98	2.21	0.75	0.86
11	A"	3157	2999	19.97	66.33	0.75	0.86
12	A"	1575	1496	7.22	25.55	0.75	0.86
13	A"	1179	1121	0.20	3.60	0.75	0.86
14	A"	465	442	18.41	0.50	0.75	0.86
15	A"	94	89	4.81	2.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.278	1.269	0.000
N2	0.000	0.561	0.000
C3	-0.503	-0.556	0.000
O4	-1.180	-1.573	0.000
H5	1.070	2.342	0.000
H6	1.860	1.016	0.895
H7	1.860	1.016	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4614	2.5503	3.7577	1.0929	1.0970	1.0970
N2	1.4614		1.2248	2.4383	2.0780	2.1140	2.1140
C3	2.5503	1.2248		1.2217	3.2975	2.9763	2.9763
O4	3.7577	2.4383	1.2217		4.5156	4.0924	4.0924
H5	1.0929	2.0780	3.2975	4.5156		1.7841	1.7841
H6	1.0970	2.1140	2.9763	4.0924	1.7841		1.7895
H7	1.0970	2.1140	2.9763	4.0924	1.7841	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	143.248	N2	C1	H5	108.021
N2	C1	H6	110.634	N2	C1	H7	110.634
N2	C3	O4	170.610	H5	C1	H6	109.111
H5	C1	H7	109.111	H6	C1	H7	109.293

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)