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	hartrees
Energy at 0K	-207.827802
Energy at 298.15K
HF Energy	-207.827802
Nuclear repulsion energy	104.481533

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'	3139	3139	11.47	71.33	0.64	0.78
2	A'	3046	3046	45.01	203.27	0.02	0.03
3	A'	2413	2413	1153.49	2.24	0.02	0.04
4	A'	1539	1539	2.24	18.93	0.15	0.26
5	A'	1486	1486	11.76	11.98	0.51	0.67
6	A'	1456	1456	28.94	9.74	0.27	0.42
7	A'	1155	1155	17.41	0.59	0.74	0.85
8	A'	900	900	27.21	8.29	0.10	0.19
9	A'	653	653	30.27	0.56	0.52	0.68
10	A'	165	165	17.85	2.20	0.64	0.78
11	A"	3112	3112	15.56	70.47	0.75	0.86
12	A"	1502	1502	8.15	7.39	0.75	0.86
13	A"	1131	1131	0.01	0.25	0.75	0.86
14	A"	611	611	22.73	0.50	0.75	0.86
15	A"	39	39	1.97	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	1.139	0.000
N2	0.000	0.568	0.000
C3	-0.547	-0.493	0.000
O4	-1.191	-1.468	0.000
H5	1.226	2.224	0.000
H6	1.868	0.838	0.888
H7	1.868	0.838	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4282	2.4720	3.6123	1.0887	1.0918	1.0918
N2	1.4282		1.1939	2.3588	2.0608	2.0862	2.0862
C3	2.4720	1.1939		1.1683	3.2450	2.8977	2.8977
O4	3.6123	2.3588	1.1683		4.4133	3.9329	3.9329
H5	1.0887	2.0608	3.2450	4.4133		1.7676	1.7676
H6	1.0918	2.0862	2.8977	3.9329	1.7676		1.7758
H7	1.0918	2.0862	2.8977	3.9329	1.7676	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.877	N2	C1	H5	109.191
N2	C1	H6	111.053	N2	C1	H7	111.053
N2	C3	O4	173.852	H5	C1	H6	108.318
H5	C1	H7	108.318	H6	C1	H7	108.825

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	0.103
2	N	-1.037
3	C	1.248
4	O	-0.676
5	H	0.117
6	H	0.123
7	H	0.123

	x	y	z	Total
	2.468	1.655	0.000	2.972
CHELPG
AIM
ESP

	x	y	z
x	5.449	1.897	0.000
y	1.897	6.281	0.000
z	0.000	0.000	3.794

<r²>	83.199
(<r²>)^1/2	9.121

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)