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	hartrees
Energy at 0K	-169.789359
Energy at 298.15K	-169.793015
HF Energy	-169.789359
Nuclear repulsion energy	70.919556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3016	5.97
2	A'	3042	2907	0.94
3	A'	1750	1672	86.89
4	A'	1459	1394	24.23
5	A'	1377	1316	18.93
6	A'	1165	1113	16.41
7	A'	883	844	16.99
8	A'	593	567	2.92
9	A"	3129	2990	0.83
10	A"	1455	1391	12.01
11	A"	970	927	2.08
12	A"	123	117	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.575	0.000
N2	0.000	0.565	0.000
O3	1.146	0.242	0.000
H4	-0.404	-1.524	0.000
H5	-1.571	-0.461	0.880
H6	-1.571	-0.461	-0.880

	C1	N2	O3	H4	H5	H6
C1		1.4758	2.2377	1.0885	1.0902	1.0902
N2	1.4758		1.1908	2.1280	2.0724	2.0724
O3	2.2377	1.1908		2.3500	2.9410	2.9410
H4	1.0885	2.1280	2.3500		1.8068	1.8068
H5	1.0902	2.0724	2.9410	1.8068		1.7599
H6	1.0902	2.0724	2.9410	1.8068	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.669	N2	C1	H4	111.272
N2	C1	H5	106.764	N2	C1	H6	106.764
H4	C1	H5	112.047	H4	C1	H6	112.047
H5	C1	H6	107.634

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: M06-2X/aug-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	-0.724
2	N	-0.021
3	O	-0.299
4	H	0.385
5	H	0.330
6	H	0.330

	x	y	z	Total
	-2.014	-1.407	0.000	2.456
CHELPG
AIM
ESP

	x	y	z
x	4.984	0.345	0.000
y	0.345	3.857	0.000
z	0.000	0.000	3.200

<r²>	41.220
(<r²>)^1/2	6.420

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)