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	hartrees
Energy at 0K	-169.764417
Energy at 298.15K	-169.768050
HF Energy	-169.764417
Nuclear repulsion energy	70.575499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3031	10.34
2	A'	3039	2909	2.31
3	A'	1727	1653	85.37
4	A'	1431	1370	21.92
5	A'	1359	1301	27.48
6	A'	1164	1114	16.36
7	A'	895	857	19.98
8	A'	586	561	2.54
9	A"	3140	3006	2.70
10	A"	1430	1369	13.47
11	A"	962	921	2.02
12	A"	113	108	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.568	0.000
N2	0.000	0.566	0.000
O3	1.154	0.234	0.000
H4	-0.417	-1.531	0.000
H5	-1.581	-0.445	0.886
H6	-1.581	-0.445	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.4743	2.2448	1.0975	1.0989	1.0989
N2	1.4743		1.2010	2.1380	2.0750	2.0750
O3	2.2448	1.2010		2.3630	2.9543	2.9543
H4	1.0975	2.1380	2.3630		1.8224	1.8224
H5	1.0989	2.0750	2.9543	1.8224		1.7715
H6	1.0989	2.0750	2.9543	1.8224	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.702	N2	C1	H4	111.634
N2	C1	H5	106.581	N2	C1	H6	106.581
H4	C1	H5	112.138	H4	C1	H6	112.138
H5	C1	H6	107.414

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.779
2	N	-0.043
3	O	-0.423
4	H	-0.143
5	H	-0.085
6	H	-0.085

	x	y	z	Total
	-2.078	-1.427	0.000	2.521
CHELPG
AIM
ESP

	x	y	z
x	5.113	0.325	0.000
y	0.325	3.933	0.000
z	0.000	0.000	3.231

<r²>	41.416
(<r²>)^1/2	6.435

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)