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	hartrees
Energy at 0K	-169.829106
Energy at 298.15K	-169.832733
HF Energy	-169.829106
Nuclear repulsion energy	69.651172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3038	13.71
2	A'	2941	2931	1.93
3	A'	1535	1530	79.16
4	A'	1412	1407	32.18
5	A'	1316	1312	31.78
6	A'	1103	1099	22.58
7	A'	759	757	43.52
8	A'	549	547	0.12
9	A"	3013	3003	2.18
10	A"	1408	1403	11.15
11	A"	927	924	2.24
12	A"	163	162	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-0.584	0.000
N2	0.000	0.573	0.000
O3	1.172	0.244	0.000
H4	-0.436	-1.547	0.000
H5	-1.597	-0.458	0.884
H6	-1.597	-0.458	-0.884

	C1	N2	O3	H4	H5	H6
C1		1.5020	2.2850	1.0958	1.0985	1.0985
N2	1.5020		1.2173	2.1649	2.0965	2.0965
O3	2.2850	1.2173		2.4073	2.9906	2.9906
H4	1.0958	2.1649	2.4073		1.8218	1.8218
H5	1.0985	2.0965	2.9906	1.8218		1.7680
H6	1.0985	2.0965	2.9906	1.8218	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.938	N2	C1	H4	111.941
N2	C1	H5	106.417	N2	C1	H6	106.417
H4	C1	H5	112.247	H4	C1	H6	112.247
H5	C1	H6	107.172

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: BLYP/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	-0.424
2	N	-0.005
3	O	-0.314
4	H	0.274
5	H	0.234
6	H	0.234

	x	y	z	Total
	-1.973	-1.357	0.000	2.395
CHELPG
AIM
ESP

	x	y	z
x	5.711	0.517	0.000
y	0.517	4.532	0.000
z	0.000	0.000	3.488

<r²>	42.571
(<r²>)^1/2	6.525

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)