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	hartrees
Energy at 0K	-169.669907
Energy at 298.15K	-169.673608
HF Energy	-169.481397
Nuclear repulsion energy	70.273051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3038	8.97
2	A'	3061	2923	1.84
3	A'	1618	1545	45.64
4	A'	1470	1404	21.44
5	A'	1387	1324	17.24
6	A'	1162	1110	14.90
7	A'	859	821	20.12
8	A'	577	551	1.68
9	A"	3154	3012	3.36
10	A"	1474	1407	8.50
11	A"	979	935	1.54
12	A"	164	157	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.567	0.000
N2	0.000	0.575	0.000
O3	1.160	0.226	0.000
H4	-0.418	-1.520	0.000
H5	-1.584	-0.454	0.882
H6	-1.584	-0.454	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4847	2.2523	1.0907	1.0927	1.0927
N2	1.4847		1.2109	2.1364	2.0847	2.0847
O3	2.2523	1.2109		2.3531	2.9611	2.9611
H4	1.0907	2.1364	2.3531		1.8093	1.8093
H5	1.0927	2.0847	2.9611	1.8093		1.7631
H6	1.0927	2.0847	2.9611	1.8093	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	112.956	N2	C1	H4	111.179
N2	C1	H5	106.988	N2	C1	H6	106.988
H4	C1	H5	111.921	H4	C1	H6	111.921
H5	C1	H6	107.564

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B2PLYP/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	-0.314
2	N	0.069
3	O	-0.217
4	H	0.143
5	H	0.160
6	H	0.160

	x	y	z	Total
	-1.842	-1.294	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	4.225	0.339	0.000
y	0.339	3.004	0.000
z	0.000	0.000	2.607

<r²>	41.346
(<r²>)^1/2	6.430

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)