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	hartrees
Energy at 0K	-207.459046
Energy at 298.15K
HF Energy	-206.816316
Nuclear repulsion energy	102.912083

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	3190	10.00	62.55	0.68	0.81
2	A'	3077	3077	48.97	205.66	0.01	0.02
3	A'	2326	2326	943.50	1.05	0.42	0.60
4	A'	1498	1498	5.77	3.97	0.46	0.63
5	A'	1456	1456	15.21	10.32	0.34	0.51
6	A'	1434	1434	34.51	25.84	0.19	0.32
7	A'	1152	1152	22.33	0.74	0.72	0.84
8	A'	884	884	24.22	20.39	0.12	0.22
9	A'	632	632	23.54	0.64	0.49	0.65
10	A'	187	187	19.21	2.31	0.63	0.77
11	A"	3166	3166	14.59	60.30	0.75	0.86
12	A"	1504	1504	6.18	6.72	0.75	0.86
13	A"	1131	1131	0.20	0.32	0.75	0.86
14	A"	572	572	13.96	0.42	0.75	0.86
15	A"	75	75	1.71	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.390	1.050	0.000
N2	0.000	0.622	0.000
C3	-0.571	-0.460	0.000
O4	-1.267	-1.426	0.000
H5	1.411	2.146	0.000
H6	1.909	0.684	0.897
H7	1.909	0.684	-0.897

	C1	N2	C3	O4	H5	H6	H7
C1		1.4541	2.4752	3.6321	1.0961	1.0992	1.0992
N2	1.4541		1.2239	2.4088	2.0767	2.1102	2.1102
C3	2.4752	1.2239		1.1907	3.2744	2.8751	2.8751
O4	3.6321	2.4088	1.1907		4.4648	3.9177	3.9177
H5	1.0961	2.0767	3.2744	4.4648		1.7860	1.7860
H6	1.0992	2.1102	2.8751	3.9177	1.7860		1.7942
H7	1.0992	2.1102	2.8751	3.9177	1.7860	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.937	N2	C1	H5	108.222
N2	C1	H6	110.707	N2	C1	H7	110.707
N2	C3	O4	172.049	H5	C1	H6	108.881
H5	C1	H7	108.881	H6	C1	H7	109.396

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)