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	hartrees
Energy at 0K	-167.961836
Energy at 298.15K	-167.965405
HF Energy	-167.961836
Nuclear repulsion energy	68.744602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3052	6.77
2	A'	2970	2921	0.79
3	A'	1453	1429	15.51
4	A'	1368	1345	18.53
5	A'	1287	1266	65.74
6	A'	1086	1068	19.75
7	A'	753	741	42.07
8	A'	534	525	1.08
9	A"	3063	3012	0.09
10	A"	1440	1416	20.46
11	A"	919	904	0.03
12	A"	145	143	4.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.975	-0.547	0.000
N2	0.000	0.601	0.000
O3	1.189	0.180	0.000
H4	-0.428	-1.503	0.000
H5	-1.617	-0.428	0.891
H6	-1.617	-0.428	-0.891

	C1	N2	O3	H4	H5	H6
C1		1.5062	2.2830	1.1012	1.1050	1.1050
N2	1.5062		1.2611	2.1469	2.1136	2.1136
O3	2.2830	1.2611		2.3342	3.0064	3.0064
H4	1.1012	2.1469	2.3342		1.8342	1.8342
H5	1.1050	2.1136	3.0064	1.8342		1.7825
H6	1.1050	2.1136	3.0064	1.8342	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.865	N2	C1	H4	109.880
N2	C1	H5	107.084	N2	C1	H6	107.084
H4	C1	H5	112.486	H4	C1	H6	112.486
H5	C1	H6	107.532

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: LSDA/3-21G

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	-0.554
2	N	0.035
3	O	-0.244
4	H	0.238
5	H	0.262
6	H	0.262

	x	y	z	Total
	-2.066	-1.368	0.000	2.478
CHELPG
AIM
ESP

	x	y	z
x	4.051	0.273	0.000
y	0.273	2.483	0.000
z	0.000	0.000	2.138

<r²>	42.281
(<r²>)^1/2	6.502

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)