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	hartrees
Energy at 0K	-207.837744
Energy at 298.15K
HF Energy	-207.837744
Nuclear repulsion energy	104.464931

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'	3142	3142	12.44	76.17	0.64	0.78
2	A'	3048	3048	44.04	199.66	0.01	0.02
3	A'	2414	2414	1107.32	2.62	0.01	0.02
4	A'	1539	1539	2.54	16.62	0.16	0.27
5	A'	1485	1485	10.42	14.95	0.58	0.73
6	A'	1456	1456	30.05	12.56	0.31	0.48
7	A'	1154	1154	16.96	1.29	0.67	0.80
8	A'	901	901	27.65	7.64	0.15	0.26
9	A'	651	651	30.05	0.44	0.74	0.85
10	A'	166	166	17.67	2.07	0.66	0.80
11	A"	3115	3115	16.71	71.76	0.75	0.86
12	A"	1501	1501	7.34	11.17	0.75	0.86
13	A"	1129	1129	0.00	0.91	0.75	0.86
14	A"	609	609	23.37	0.57	0.75	0.86
15	A"	37	37	2.03	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	1.140	0.000
N2	0.000	0.567	0.000
C3	-0.547	-0.494	0.000
O4	-1.190	-1.470	0.000
H5	1.223	2.226	0.000
H6	1.868	0.840	0.888
H7	1.868	0.840	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4277	2.4720	3.6130	1.0889	1.0920	1.0920
N2	1.4277		1.1940	2.3595	2.0605	2.0862	2.0862
C3	2.4720	1.1940		1.1689	3.2449	2.8984	2.8984
O4	3.6130	2.3595	1.1689		4.4138	3.9343	3.9343
H5	1.0889	2.0605	3.2449	4.4138		1.7678	1.7678
H6	1.0920	2.0862	2.8984	3.9343	1.7678		1.7758
H7	1.0920	2.0862	2.8984	3.9343	1.7678	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.925	N2	C1	H5	109.187
N2	C1	H6	111.080	N2	C1	H7	111.080
N2	C3	O4	173.866	H5	C1	H6	108.308
H5	C1	H7	108.308	H6	C1	H7	108.795

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.133
2	N	-0.197
3	C	0.247
4	O	-0.246
5	H	0.112
6	H	0.108
7	H	0.108

	x	y	z	Total
	2.449	1.633	0.000	2.944
CHELPG
AIM
ESP

	x	y	z
x	5.094	1.888	0.000
y	1.888	6.005	0.000
z	0.000	0.000	3.499

<r²>	83.143
(<r²>)^1/2	9.118

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)