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	hartrees
Energy at 0K	-169.620180
Energy at 298.15K	-169.623826
HF Energy	-169.620180
Nuclear repulsion energy	69.709978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3049	11.74
2	A'	2958	2924	1.52
3	A'	1596	1578	94.47
4	A'	1401	1385	31.14
5	A'	1309	1295	41.11
6	A'	1111	1098	20.77
7	A'	808	798	42.17
8	A'	554	548	0.53
9	A"	3052	3017	0.70
10	A"	1396	1380	16.32
11	A"	919	908	1.65
12	A"	169	167	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.956	-0.571	0.000
N2	0.000	0.573	0.000
O3	1.172	0.230	0.000
H4	-0.440	-1.545	0.000
H5	-1.601	-0.440	0.887
H6	-1.601	-0.440	-0.887

	C1	N2	O3	H4	H5	H6
C1		1.4902	2.2739	1.1021	1.1044	1.1044
N2	1.4902		1.2213	2.1626	2.0916	2.0916
O3	2.2739	1.2213		2.3981	2.9879	2.9879
H4	1.1021	2.1626	2.3981		1.8317	1.8317
H5	1.1044	2.0916	2.9879	1.8317		1.7731
H6	1.1044	2.0916	2.9879	1.8317	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.618	N2	C1	H4	112.211
N2	C1	H5	106.488	N2	C1	H6	106.488
H4	C1	H5	112.226	H4	C1	H6	112.226
H5	C1	H6	106.785

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBE/6-31+G**

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	-0.483
2	N	-0.046
3	O	-0.057
4	H	0.190
5	H	0.197
6	H	0.197

	x	y	z	Total
	-2.083	-1.426	0.000	2.524
CHELPG
AIM
ESP

	x	y	z
x	5.348	0.441	0.000
y	0.441	3.995	0.000
z	0.000	0.000	3.041

<r²>	42.337
(<r²>)^1/2	6.507

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)