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	hartrees
Energy at 0K	-169.806786
Energy at 298.15K	-169.810484
HF Energy	-169.806786
Nuclear repulsion energy	70.340505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3031	11.66
2	A'	3024	2918	1.93
3	A'	1680	1621	68.56
4	A'	1452	1401	19.84
5	A'	1367	1320	17.55
6	A'	1151	1110	16.10
7	A'	835	806	25.34
8	A'	574	554	1.40
9	A"	3108	2999	4.01
10	A"	1453	1402	8.40
11	A"	964	930	1.30
12	A"	172	166	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.576	0.000
N2	0.000	0.572	0.000
O3	1.156	0.239	0.000
H4	-0.414	-1.532	0.000
H5	-1.585	-0.464	0.882
H6	-1.585	-0.464	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4873	2.2536	1.0931	1.0955	1.0955
N2	1.4873		1.2035	2.1446	2.0889	2.0889
O3	2.2536	1.2035		2.3665	2.9641	2.9641
H4	1.0931	2.1446	2.3665		1.8136	1.8136
H5	1.0955	2.0889	2.9641	1.8136		1.7640
H6	1.0955	2.0889	2.9641	1.8136	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.337	N2	C1	H4	111.512
N2	C1	H5	106.976	N2	C1	H6	106.976
H4	C1	H5	111.920	H4	C1	H6	111.920
H5	C1	H6	107.235

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.292
2	N	0.058
3	O	-0.203
4	H	0.133
5	H	0.152
6	H	0.152

	x	y	z	Total
	-1.858	-1.289	0.000	2.262
CHELPG
AIM
ESP

	x	y	z
x	4.301	0.380	0.000
y	0.380	3.064	0.000
z	0.000	0.000	2.626

<r²>	41.343
(<r²>)^1/2	6.430

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)