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	hartrees
Energy at 0K	-168.838925
Energy at 298.15K	-168.842516
HF Energy	-168.838925
Nuclear repulsion energy	68.413658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3058	8.37
2	A'	3052	2945	0.45
3	A'	1525	1471	13.61
4	A'	1408	1359	5.32
5	A'	1348	1301	48.42
6	A'	1122	1083	19.11
7	A'	747	721	26.26
8	A'	541	522	1.08
9	A"	3130	3020	4.70
10	A"	1518	1465	13.89
11	A"	969	935	0.31
12	A"	141	136	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.982	-0.570	0.000
N2	0.000	0.607	0.000
O3	1.193	0.200	0.000
H4	-0.430	-1.511	0.000
H5	-1.611	-0.459	0.888
H6	-1.611	-0.459	-0.888

	C1	N2	O3	H4	H5	H6
C1		1.5328	2.3073	1.0908	1.0945	1.0945
N2	1.5328		1.2605	2.1607	2.1263	2.1263
O3	2.3073	1.2605		2.3578	3.0146	3.0146
H4	1.0908	2.1607	2.3578		1.8147	1.8147
H5	1.0945	2.1263	3.0146	1.8147		1.7769
H6	1.0945	2.1263	3.0146	1.8147	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.005	N2	C1	H4	109.735
N2	C1	H5	106.870	N2	C1	H6	106.870
H4	C1	H5	112.276	H4	C1	H6	112.276
H5	C1	H6	108.531

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/3-21G

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	-0.465
2	N	0.044
3	O	-0.262
4	H	0.217
5	H	0.233
6	H	0.233

	x	y	z	Total
	-2.022	-1.370	0.000	2.443
CHELPG
AIM
ESP

	x	y	z
x	3.969	0.256	0.000
y	0.256	2.401	0.000
z	0.000	0.000	2.083

<r²>	42.778
(<r²>)^1/2	6.540

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)