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	hartrees
Energy at 0K	-207.684712
Energy at 298.15K
HF Energy	-206.882186
Nuclear repulsion energy	104.019679

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'	3199	3034	8.01	64.24	0.68	0.81
2	A'	3090	2931	41.70	187.02	0.01	0.02
3	A'	2372	2249	946.34	1.04	0.06	0.11
4	A'	1523	1445	5.39	4.53	0.50	0.67
5	A'	1483	1406	12.16	14.37	0.35	0.52
6	A'	1464	1388	34.23	22.88	0.22	0.36
7	A'	1168	1108	20.04	0.92	0.62	0.77
8	A'	890	845	24.75	16.32	0.15	0.26
9	A'	637	605	25.28	0.36	0.75	0.86
10	A'	178	169	19.10	1.94	0.67	0.80
11	A"	3176	3012	11.42	59.81	0.75	0.86
12	A"	1529	1450	6.89	8.19	0.75	0.86
13	A"	1146	1087	0.09	0.50	0.75	0.86
14	A"	587	557	16.37	0.40	0.75	0.86
15	A"	56	53	1.82	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	1.086	0.000
N2	0.000	0.595	0.000
C3	-0.559	-0.472	0.000
O4	-1.231	-1.440	0.000
H5	1.327	2.170	0.000
H6	1.883	0.749	0.886
H7	1.883	0.749	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4380	2.4659	3.6125	1.0835	1.0865	1.0865
N2	1.4380		1.2051	2.3782	2.0592	2.0867	2.0867
C3	2.4659	1.2051		1.1777	3.2463	2.8709	2.8709
O4	3.6125	2.3782	1.1777		4.4240	3.9081	3.9081
H5	1.0835	2.0592	3.2463	4.4240		1.7637	1.7637
H6	1.0865	2.0867	2.8709	3.9081	1.7637		1.7711
H7	1.0865	2.0867	2.8709	3.9081	1.7637	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.621	N2	C1	H5	108.686
N2	C1	H6	110.727	N2	C1	H7	110.727
N2	C3	O4	172.880	H5	C1	H6	108.731
H5	C1	H7	108.731	H6	C1	H7	109.189

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/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: MP2/cc-pVQZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)