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	hartrees
Energy at 0K	-169.663939
Energy at 298.15K	-169.667636
HF Energy	-169.663939
Nuclear repulsion energy	69.364374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3048	11.45
2	A'	3055	2925	1.14
3	A'	1562	1496	26.19
4	A'	1485	1423	39.90
5	A'	1410	1350	40.87
6	A'	1162	1113	20.16
7	A'	841	806	24.54
8	A'	561	538	1.92
9	A"	3156	3022	2.45
10	A"	1490	1427	18.79
11	A"	1000	958	0.51
12	A"	171	164	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.969	-0.561	0.000
N2	0.000	0.575	0.000
O3	1.185	0.218	0.000
H4	-0.459	-1.528	0.000
H5	-1.604	-0.439	0.883
H6	-1.604	-0.439	-0.883

	C1	N2	O3	H4	H5	H6
C1		1.4930	2.2900	1.0930	1.0950	1.0950
N2	1.4930		1.2374	2.1529	2.0929	2.0929
O3	2.2900	1.2374		2.3985	2.9980	2.9980
H4	1.0930	2.1529	2.3985		1.8104	1.8104
H5	1.0950	2.0929	2.9980	1.8104		1.7668
H6	1.0950	2.0929	2.9980	1.8104	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.680	N2	C1	H4	111.784
N2	C1	H5	106.931	N2	C1	H6	106.931
H4	C1	H5	111.672	H4	C1	H6	111.672
H5	C1	H6	107.567

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3PW91/6-31G

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	-0.399
2	N	0.055
3	O	-0.278
4	H	0.193
5	H	0.214
6	H	0.214

	x	y	z	Total
	-2.356	-1.588	0.000	2.841
CHELPG
AIM
ESP

	x	y	z
x	4.259	0.275	0.000
y	0.275	2.638	0.000
z	0.000	0.000	2.255

<r²>	42.340
(<r²>)^1/2	6.507

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)