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	hartrees
Energy at 0K	-207.623752
Energy at 298.15K
HF Energy	-206.875139
Nuclear repulsion energy	103.869340

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'	3198	3043	8.98	66.97	0.67	0.80
2	A'	3091	2941	42.66	179.08	0.01	0.01
3	A'	2368	2253	924.98	0.95	0.08	0.15
4	A'	1523	1449	5.08	5.26	0.57	0.73
5	A'	1483	1411	15.87	9.55	0.46	0.63
6	A'	1464	1393	32.58	27.83	0.23	0.38
7	A'	1169	1113	20.13	1.53	0.63	0.77
8	A'	891	848	25.31	16.56	0.16	0.28
9	A'	639	608	24.87	0.44	0.73	0.85
10	A'	179	171	19.15	2.07	0.69	0.82
11	A"	3173	3019	12.78	60.24	0.75	0.86
12	A"	1528	1454	6.54	10.26	0.75	0.86
13	A"	1147	1091	0.11	0.98	0.75	0.86
14	A"	587	559	16.88	0.41	0.75	0.86
15	A"	61	58	1.85	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	1.076	0.000
N2	0.000	0.601	0.000
C3	-0.562	-0.469	0.000
O4	-1.239	-1.435	0.000
H5	1.348	2.161	0.000
H6	1.888	0.733	0.886
H7	1.888	0.733	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4403	2.4654	3.6135	1.0846	1.0876	1.0876
N2	1.4403		1.2080	2.3830	2.0618	2.0899	2.0899
C3	2.4654	1.2080		1.1798	3.2499	2.8689	2.8689
O4	3.6135	2.3830	1.1798		4.4296	3.9066	3.9066
H5	1.0846	2.0618	3.2499	4.4296		1.7653	1.7653
H6	1.0876	2.0899	2.8689	3.9066	1.7653		1.7725
H7	1.0876	2.0899	2.8689	3.9066	1.7653	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.985	N2	C1	H5	108.672
N2	C1	H6	110.760	N2	C1	H7	110.760
N2	C3	O4	172.694	H5	C1	H6	108.721
H5	C1	H7	108.721	H6	C1	H7	109.157

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)