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	hartrees
Energy at 0K	-168.844777
Energy at 298.15K	-168.848460
HF Energy	-168.844777
Nuclear repulsion energy	69.453266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3042	11.70
2	A'	2971	2911	1.65
3	A'	1515	1484	27.93
4	A'	1415	1386	40.64
5	A'	1334	1307	65.35
6	A'	1122	1099	21.50
7	A'	845	828	35.95
8	A'	550	539	1.67
9	A"	3076	3014	0.00
10	A"	1415	1387	23.42
11	A"	950	931	0.04
12	A"	183	179	5.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.966	-0.542	0.000
N2	0.000	0.572	0.000
O3	1.186	0.200	0.000
H4	-0.463	-1.524	0.000
H5	-1.614	-0.410	0.885
H6	-1.614	-0.410	-0.885

	C1	N2	O3	H4	H5	H6
C1		1.4744	2.2761	1.1032	1.1051	1.1051
N2	1.4744		1.2429	2.1465	2.0861	2.0861
O3	2.2761	1.2429		2.3857	2.9989	2.9989
H4	1.1032	2.1465	2.3857		1.8300	1.8300
H5	1.1051	2.0861	2.9989	1.8300		1.7710
H6	1.1051	2.0861	2.9989	1.8300	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.507	N2	C1	H4	111.966
N2	C1	H5	107.076	N2	C1	H6	107.076
H4	C1	H5	111.936	H4	C1	H6	111.936
H5	C1	H6	106.507

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: LSDA/6-31G

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	-0.439
2	N	0.048
3	O	-0.257
4	H	0.195
5	H	0.227
6	H	0.227

	x	y	z	Total
	-2.412	-1.575	0.000	2.881
CHELPG
AIM
ESP

	x	y	z
x	4.395	0.320	0.000
y	0.320	2.766	0.000
z	0.000	0.000	2.321

<r²>	42.133
(<r²>)^1/2	6.491

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)