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	hartrees
Energy at 0K	-169.681296
Energy at 298.15K	-169.685010
HF Energy	-169.681296
Nuclear repulsion energy	69.581730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3031	10.37
2	A'	3074	2910	1.04
3	A'	1587	1503	30.58
4	A'	1497	1417	38.18
5	A'	1423	1347	39.39
6	A'	1174	1111	19.61
7	A'	862	816	21.58
8	A'	568	537	2.31
9	A"	3177	3007	2.04
10	A"	1499	1419	19.36
11	A"	1010	956	0.56
12	A"	172	163	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.965	-0.559	0.000
N2	0.000	0.573	0.000
O3	1.181	0.218	0.000
H4	-0.456	-1.524	0.000
H5	-1.600	-0.438	0.882
H6	-1.600	-0.438	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4874	2.2825	1.0913	1.0931	1.0931
N2	1.4874		1.2333	2.1460	2.0876	2.0876
O3	2.2825	1.2333		2.3906	2.9899	2.9899
H4	1.0913	2.1460	2.3906		1.8070	1.8070
H5	1.0931	2.0876	2.9899	1.8070		1.7639
H6	1.0931	2.0876	2.9899	1.8070	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.734	N2	C1	H4	111.730
N2	C1	H5	107.003	N2	C1	H6	107.003
H4	C1	H5	111.627	H4	C1	H6	111.627
H5	C1	H6	107.579

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: mPW1PW91/6-31G

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	-0.407
2	N	0.058
3	O	-0.283
4	H	0.196
5	H	0.218
6	H	0.218

	x	y	z	Total
	-2.373	-1.598	0.000	2.861
CHELPG
AIM
ESP

	x	y	z
x	4.218	0.255	0.000
y	0.255	2.601	0.000
z	0.000	0.000	2.238

<r²>	42.150
(<r²>)^1/2	6.492

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)