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	hartrees
Energy at 0K	-205.028098
Energy at 298.15K
HF Energy	-205.028098
Nuclear repulsion energy	100.065872

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'	3392	3099	0.05	36.18	0.71	0.83
2	A'	3210	2932	7.83	56.72	0.01	0.02
3	A'	2270	2074	154.96	0.79	0.64	0.78
4	A'	1605	1467	7.96	14.34	0.75	0.86
5	A'	1518	1387	17.60	10.16	0.70	0.82
6	A'	1364	1246	32.00	4.55	0.23	0.38
7	A'	1157	1057	10.40	3.25	0.57	0.72
8	A'	877	801	5.21	11.02	0.17	0.30
9	A'	569	520	9.02	1.07	0.73	0.84
10	A'	215	197	9.38	1.04	0.59	0.74
11	A"	3364	3074	1.38	30.63	0.75	0.86
12	A"	1613	1473	6.09	18.61	0.75	0.86
13	A"	1118	1021	0.03	2.50	0.75	0.86
14	A"	431	393	8.14	0.26	0.75	0.86
15	A"	109	99	1.74	0.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.920	0.000
N2	0.000	0.710	0.000
C3	-0.563	-0.438	0.000
O4	-1.395	-1.355	0.000
H5	1.670	2.016	0.000
H6	1.964	0.481	0.907
H7	1.964	0.481	-0.907

	C1	N2	C3	O4	H5	H6	H7
C1		1.5052	2.4625	3.6747	1.1103	1.1132	1.1132
N2	1.5052		1.2795	2.4925	2.1199	2.1752	2.1752
C3	2.4625	1.2795		1.2378	3.3185	2.8380	2.8380
O4	3.6747	2.4925	1.2378		4.5563	3.9339	3.9339
H5	1.1103	2.1199	3.3185	4.5563		1.8067	1.8067
H6	1.1132	2.1752	2.8380	3.9339	1.8067		1.8136
H7	1.1132	2.1752	2.8380	3.9339	1.8067	1.8136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	124.133	N2	C1	H5	107.328
N2	C1	H6	111.473	N2	C1	H7	111.473
N2	C3	O4	163.898	H5	C1	H6	108.692
H5	C1	H7	108.692	H6	C1	H7	109.094

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/STO-3G

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	-0.150
2	N	-0.234
3	C	0.196
4	O	-0.118
5	H	0.106
6	H	0.100
7	H	0.100

	x	y	z	Total
	1.861	0.186	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	3.087	1.714	0.000
y	1.714	3.235	0.000
z	0.000	0.000	1.213

<r²>	85.067
(<r²>)^1/2	9.223

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)