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	hartrees
Energy at 0K	-169.823224
Energy at 298.15K	-169.826843
HF Energy	-169.823224
Nuclear repulsion energy	69.518739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3043	15.62
2	A'	2942	2935	2.18
3	A'	1537	1533	78.18
4	A'	1412	1409	29.86
5	A'	1322	1319	33.61
6	A'	1104	1102	22.97
7	A'	750	748	45.08
8	A'	546	545	0.20
9	A"	3018	3011	3.94
10	A"	1411	1407	12.57
11	A"	928	926	2.56
12	A"	162	162	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-0.587	0.000
N2	0.000	0.576	0.000
O3	1.173	0.245	0.000
H4	-0.436	-1.552	0.000
H5	-1.600	-0.462	0.885
H6	-1.600	-0.462	-0.885

	C1	N2	O3	H4	H5	H6
C1		1.5068	2.2878	1.0977	1.1000	1.1000
N2	1.5068		1.2189	2.1726	2.1026	2.1026
O3	2.2878	1.2189		2.4123	2.9954	2.9954
H4	1.0977	2.1726	2.4123		1.8236	1.8236
H5	1.1000	2.1026	2.9954	1.8236		1.7695
H6	1.1000	2.1026	2.9954	1.8236	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.726	N2	C1	H4	112.102
N2	C1	H5	106.482	N2	C1	H6	106.482
H4	C1	H5	112.147	H4	C1	H6	112.147
H5	C1	H6	107.087

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: BLYP/TZVP

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	-0.303
2	N	0.025
3	O	-0.134
4	H	0.123
5	H	0.144
6	H	0.144

	x	y	z	Total
	-2.017	-1.409	0.000	2.460
CHELPG
AIM
ESP

	x	y	z
x	5.026	0.468	0.000
y	0.468	3.604	0.000
z	0.000	0.000	2.903

<r²>	42.607
(<r²>)^1/2	6.527

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)