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	hartrees
Energy at 0K	-169.741205
Energy at 298.15K	-169.744901
HF Energy	-169.741205
Nuclear repulsion energy	70.457467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3048	9.45
2	A'	3027	2922	2.21
3	A'	1712	1652	80.20
4	A'	1419	1369	22.96
5	A'	1336	1290	23.71
6	A'	1140	1100	18.87
7	A'	854	824	26.10
8	A'	572	552	1.66
9	A"	3132	3023	1.87
10	A"	1419	1370	12.03
11	A"	947	913	1.32
12	A"	170	164	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.571	0.000
N2	0.000	0.569	0.000
O3	1.154	0.235	0.000
H4	-0.413	-1.537	0.000
H5	-1.586	-0.453	0.886
H6	-1.586	-0.453	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.4789	2.2453	1.1006	1.1021	1.1021
N2	1.4789		1.2015	2.1466	2.0847	2.0847
O3	2.2453	1.2015		2.3661	2.9612	2.9612
H4	1.1006	2.1466	2.3661		1.8264	1.8264
H5	1.1021	2.0847	2.9612	1.8264		1.7714
H6	1.1021	2.0847	2.9612	1.8264	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.385	N2	C1	H4	111.811
N2	C1	H5	106.838	N2	C1	H6	106.838
H4	C1	H5	112.028	H4	C1	H6	112.028
H5	C1	H6	106.955

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3PW91/cc-pVDZ

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	-0.007
2	N	-0.016
3	O	-0.168
4	H	0.047
5	H	0.072
6	H	0.072

	x	y	z	Total
	-1.927	-1.240	0.000	2.292
CHELPG
AIM
ESP

	x	y	z
x	4.287	0.362	0.000
y	0.362	2.964	0.000
z	0.000	0.000	2.425

<r²>	41.238
(<r²>)^1/2	6.422

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)