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	hartrees
Energy at 0K	-169.843961
Energy at 298.15K	-169.847653
HF Energy	-169.843961
Nuclear repulsion energy	70.396959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3022	13.39
2	A'	3016	2916	2.71
3	A'	1673	1618	82.61
4	A'	1452	1404	26.00
5	A'	1369	1324	27.73
6	A'	1151	1113	20.16
7	A'	832	804	26.72
8	A'	577	558	1.27
9	A"	3099	2996	4.79
10	A"	1451	1403	13.22
11	A"	970	938	2.75
12	A"	163	158	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.578	0.000
N2	0.000	0.570	0.000
O3	1.156	0.242	0.000
H4	-0.414	-1.532	0.000
H5	-1.582	-0.462	0.882
H6	-1.582	-0.462	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4870	2.2550	1.0921	1.0940	1.0940
N2	1.4870		1.2016	2.1427	2.0847	2.0847
O3	2.2550	1.2016		2.3686	2.9611	2.9611
H4	1.0921	2.1427	2.3686		1.8131	1.8131
H5	1.0940	2.0847	2.9611	1.8131		1.7637
H6	1.0940	2.0847	2.9611	1.8131	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.590	N2	C1	H4	111.444
N2	C1	H5	106.754	N2	C1	H6	106.754
H4	C1	H5	112.066	H4	C1	H6	112.066
H5	C1	H6	107.433

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/6-311G**

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	-0.209
2	N	0.021
3	O	-0.192
4	H	0.114
5	H	0.133
6	H	0.133

	x	y	z	Total
	-1.964	-1.305	0.000	2.357
CHELPG
AIM
ESP

	x	y	z
x	4.458	0.369	0.000
y	0.369	3.152	0.000
z	0.000	0.000	2.555

<r²>	41.582
(<r²>)^1/2	6.448

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)