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	hartrees
Energy at 0K	-169.804598
Energy at 298.15K	-169.808188
HF Energy	-169.804598
Nuclear repulsion energy	70.853746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3024	10.14
2	A'	3047	2915	2.32
3	A'	1716	1641	84.74
4	A'	1459	1396	22.67
5	A'	1377	1317	27.13
6	A'	1169	1118	17.46
7	A'	882	843	21.57
8	A'	589	563	2.13
9	A"	3139	3003	2.27
10	A"	1453	1390	13.29
11	A"	967	925	2.10
12	A"	88	84	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.939	-0.572	0.000
N2	0.000	0.563	0.000
O3	1.150	0.241	0.000
H4	-0.417	-1.528	0.000
H5	-1.574	-0.455	0.879
H6	-1.574	-0.455	-0.879

	C1	N2	O3	H4	H5	H6
C1		1.4727	2.2410	1.0894	1.0908	1.0908
N2	1.4727		1.1938	2.1322	2.0701	2.0701
O3	2.2410	1.1938		2.3631	2.9451	2.9451
H4	1.0894	2.1322	2.3631		1.8063	1.8063
H5	1.0908	2.0701	2.9451	1.8063		1.7582
H6	1.0908	2.0701	2.9451	1.8063	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.958	N2	C1	H4	111.783
N2	C1	H5	106.768	N2	C1	H6	106.768
H4	C1	H5	111.896	H4	C1	H6	111.896
H5	C1	H6	107.409

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: wB97X-D/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	-0.559
2	N	-0.001
3	O	-0.348
4	H	0.344
5	H	0.282
6	H	0.282

	x	y	z	Total
	-2.015	-1.408	0.000	2.458
CHELPG
AIM
ESP

	x	y	z
x	5.082	0.326	0.000
y	0.326	3.972	0.000
z	0.000	0.000	3.260

<r²>	41.201
(<r²>)^1/2	6.419

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)