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	hartrees
Energy at 0K	-169.757827
Energy at 298.15K	-169.761441
HF Energy	-169.757827
Nuclear repulsion energy	69.208218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3047	15.60
2	A'	2952	2929	1.80
3	A'	1564	1552	63.49
4	A'	1424	1413	22.34
5	A'	1321	1311	18.89
6	A'	1106	1098	17.13
7	A'	754	748	37.40
8	A'	542	538	0.23
9	A"	3033	3010	6.12
10	A"	1424	1413	8.59
11	A"	919	912	0.93
12	A"	166	165	2.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.962	-0.583	0.000
N2	0.000	0.585	0.000
O3	1.177	0.235	0.000
H4	-0.431	-1.547	0.000
H5	-1.606	-0.466	0.888
H6	-1.606	-0.466	-0.888

	C1	N2	O3	H4	H5	H6
C1		1.5139	2.2902	1.1003	1.1032	1.1032
N2	1.5139		1.2281	2.1760	2.1150	2.1150
O3	2.2902	1.2281		2.4008	3.0043	3.0043
H4	1.1003	2.1760	2.4008		1.8272	1.8272
H5	1.1032	2.1150	3.0043	1.8272		1.7755
H6	1.1032	2.1150	3.0043	1.8272	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	112.874	N2	C1	H4	111.716
N2	C1	H5	106.777	N2	C1	H6	106.777
H4	C1	H5	112.037	H4	C1	H6	112.037
H5	C1	H6	107.158

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: BLYP/6-31G**

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	-0.184
2	N	0.039
3	O	-0.234
4	H	0.115
5	H	0.132
6	H	0.132

	x	y	z	Total
	-1.864	-1.265	0.000	2.252
CHELPG
AIM
ESP

	x	y	z
x	4.408	0.424	0.000
y	0.424	2.991	0.000
z	0.000	0.000	2.477

<r²>	42.366
(<r²>)^1/2	6.509

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)