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	hartrees
Energy at 0K	-169.737276
Energy at 298.15K	-169.740993
HF Energy	-169.737276
Nuclear repulsion energy	70.815424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3043	9.73
2	A'	3051	2922	1.56
3	A'	1735	1661	71.55
4	A'	1452	1391	20.30
5	A'	1367	1310	20.02
6	A'	1159	1110	15.56
7	A'	867	830	22.46
8	A'	576	552	2.01
9	A"	3147	3014	2.59
10	A"	1453	1391	9.33
11	A"	964	923	1.10
12	A"	176	168	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.938	-0.570	0.000
N2	0.000	0.569	0.000
O3	1.148	0.235	0.000
H4	-0.408	-1.522	0.000
H5	-1.576	-0.458	0.879
H6	-1.576	-0.458	-0.879

	C1	N2	O3	H4	H5	H6
C1		1.4746	2.2354	1.0903	1.0924	1.0924
N2	1.4746		1.1957	2.1303	2.0764	2.0764
O3	2.2354	1.1957		2.3469	2.9454	2.9454
H4	1.0903	2.1303	2.3469		1.8088	1.8088
H5	1.0924	2.0764	2.9454	1.8088		1.7584
H6	1.0924	2.0764	2.9454	1.8088	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.266	N2	C1	H4	111.438
N2	C1	H5	107.030	N2	C1	H6	107.030
H4	C1	H5	111.931	H4	C1	H6	111.931
H5	C1	H6	107.184

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B1B95/6-31G(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	-0.309
2	N	0.061
3	O	-0.223
4	H	0.145
5	H	0.163
6	H	0.163

	x	y	z	Total
	-1.874	-1.301	0.000	2.282
CHELPG
AIM
ESP

	x	y	z
x	4.248	0.354	0.000
y	0.354	3.034	0.000
z	0.000	0.000	2.618

<r²>	40.841
(<r²>)^1/2	6.391

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)