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	hartrees
Energy at 0K	-207.470808
Energy at 298.15K
HF Energy	-206.816634
Nuclear repulsion energy	102.993359

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'	3195	3195	9.84	62.52	0.68	0.81
2	A'	3081	3081	49.06	206.21	0.01	0.02
3	A'	2333	2333	948.35	1.02	0.37	0.55
4	A'	1501	1501	5.63	4.04	0.43	0.60
5	A'	1459	1459	14.73	11.64	0.33	0.50
6	A'	1438	1438	34.45	25.01	0.19	0.32
7	A'	1154	1154	22.19	0.72	0.72	0.84
8	A'	886	886	24.04	20.12	0.12	0.22
9	A'	632	632	23.64	0.63	0.49	0.66
10	A'	186	186	19.38	2.31	0.63	0.78
11	A"	3171	3171	14.37	60.39	0.75	0.86
12	A"	1506	1506	6.29	6.71	0.75	0.86
13	A"	1134	1134	0.19	0.31	0.75	0.86
14	A"	575	575	14.05	0.42	0.75	0.86
15	A"	76	76	1.73	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.384	1.058	0.000
N2	0.000	0.619	0.000
C3	-0.569	-0.463	0.000
O4	-1.262	-1.431	0.000
H5	1.396	2.153	0.000
H6	1.906	0.697	0.896
H7	1.906	0.697	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4517	2.4754	3.6323	1.0952	1.0983	1.0983
N2	1.4517		1.2225	2.4067	2.0748	2.1077	2.1077
C3	2.4754	1.2225		1.1899	3.2725	2.8768	2.8768
O4	3.6323	2.4067	1.1899		4.4623	3.9202	3.9202
H5	1.0952	2.0748	3.2725	4.4623		1.7841	1.7841
H6	1.0983	2.1077	2.8768	3.9202	1.7841		1.7923
H7	1.0983	2.1077	2.8768	3.9202	1.7841	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.359	N2	C1	H5	108.288
N2	C1	H6	110.726	N2	C1	H7	110.726
N2	C3	O4	172.121	H5	C1	H6	108.845
H5	C1	H7	108.845	H6	C1	H7	109.363

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/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=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)