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	hartrees
Energy at 0K	-169.646434
Energy at 298.15K	-169.650138
HF Energy	-169.479381
Nuclear repulsion energy	70.084340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3039	9.75
2	A'	3070	2924	2.23
3	A'	1601	1525	56.74
4	A'	1480	1410	30.07
5	A'	1402	1335	26.30
6	A'	1170	1115	17.04
7	A'	879	837	19.65
8	A'	579	552	1.82
9	A"	3166	3015	2.73
10	A"	1481	1410	13.93
11	A"	989	942	3.47
12	A"	161	153	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-0.559	0.000
N2	0.000	0.572	0.000
O3	1.168	0.218	0.000
H4	-0.437	-1.519	0.000
H5	-1.588	-0.436	0.882
H6	-1.588	-0.436	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4805	2.2610	1.0908	1.0924	1.0924
N2	1.4805		1.2203	2.1358	2.0771	2.0771
O3	2.2610	1.2203		2.3646	2.9663	2.9663
H4	1.0908	2.1358	2.3646		1.8099	1.8099
H5	1.0924	2.0771	2.9663	1.8099		1.7643
H6	1.0924	2.0771	2.9663	1.8099	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.331	N2	C1	H4	111.426
N2	C1	H5	106.696	N2	C1	H6	106.696
H4	C1	H5	111.998	H4	C1	H6	111.998
H5	C1	H6	107.711

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B2PLYP/6-31+G**

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	-0.378
2	N	-0.029
3	O	-0.107
4	H	0.169
5	H	0.172
6	H	0.172

	x	y	z	Total
	-2.118	-1.453	0.000	2.569
CHELPG
AIM
ESP

	x	y	z
x	4.868	0.266	0.000
y	0.266	3.537	0.000
z	0.000	0.000	2.873

<r²>	41.944
(<r²>)^1/2	6.476

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)