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	hartrees
Energy at 0K	-208.071418
Energy at 298.15K
HF Energy	-208.071418
Nuclear repulsion energy	104.151225

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'	3115	3011	15.66	80.17	0.62	0.77
2	A'	3029	2928	45.82	192.38	0.02	0.03
3	A'	2377	2297	1048.26	2.16	0.01	0.01
4	A'	1516	1465	0.36	6.24	0.14	0.25
5	A'	1485	1436	13.17	15.98	0.54	0.70
6	A'	1457	1409	35.22	21.56	0.27	0.43
7	A'	1157	1119	17.35	1.34	0.68	0.81
8	A'	874	844	29.87	7.39	0.17	0.29
9	A'	644	622	29.69	0.41	0.74	0.85
10	A'	171	166	16.69	1.84	0.64	0.78
11	A"	3085	2982	21.09	75.91	0.75	0.86
12	A"	1508	1458	6.14	11.62	0.75	0.86
13	A"	1133	1095	0.03	1.01	0.75	0.86
14	A"	597	577	22.88	0.59	0.75	0.86
15	A"	38	37	1.91	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.331	1.122	0.000
N2	0.000	0.574	0.000
C3	-0.556	-0.485	0.000
O4	-1.211	-1.458	0.000
H5	1.268	2.207	0.000
H6	1.883	0.809	0.887
H7	1.883	0.809	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4392	2.4783	3.6213	1.0874	1.0908	1.0908
N2	1.4392		1.1964	2.3655	2.0671	2.0946	2.0946
C3	2.4783	1.1964		1.1727	3.2517	2.8996	2.8996
O4	3.6213	2.3655	1.1727		4.4243	3.9362	3.9362
H5	1.0874	2.0671	3.2517	4.4243		1.7669	1.7669
H6	1.0908	2.0946	2.8996	3.9362	1.7669		1.7747
H7	1.0908	2.0946	2.8996	3.9362	1.7669	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.031	N2	C1	H5	109.005
N2	C1	H6	111.021	N2	C1	H7	111.021
N2	C3	O4	173.738	H5	C1	H6	108.422
H5	C1	H7	108.422	H6	C1	H7	108.877

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYPultrafine/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.136
2	N	-0.165
3	C	0.231
4	O	-0.246
5	H	0.110
6	H	0.103
7	H	0.103

	x	y	z	Total
	2.473	1.593	0.000	2.942
CHELPG
AIM
ESP

	x	y	z
x	5.077	1.876	0.000
y	1.876	5.826	0.000
z	0.000	0.000	3.416

<r²>	83.516
(<r²>)^1/2	9.139

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)