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	hartrees
Energy at 0K	-169.749199
Energy at 298.15K	-169.752820
HF Energy	-169.749199
Nuclear repulsion energy	70.651086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3169	10.13
2	A'	3046	3046	2.25
3	A'	1740	1740	70.28
4	A'	1456	1456	18.49
5	A'	1376	1376	21.20
6	A'	1166	1166	15.19
7	A'	876	876	20.38
8	A'	585	585	2.08
9	A"	3144	3144	3.62
10	A"	1457	1457	10.20
11	A"	966	966	1.22
12	A"	111	111	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.573	0.000
N2	0.000	0.569	0.000
O3	1.151	0.238	0.000
H4	-0.410	-1.529	0.000
H5	-1.578	-0.461	0.882
H6	-1.578	-0.461	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4790	2.2419	1.0929	1.0945	1.0945
N2	1.4790		1.1975	2.1378	2.0809	2.0809
O3	2.2419	1.1975		2.3570	2.9516	2.9516
H4	1.0929	2.1378	2.3570		1.8115	1.8115
H5	1.0945	2.0809	2.9516	1.8115		1.7641
H6	1.0945	2.0809	2.9516	1.8115	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.360	N2	C1	H4	111.565
N2	C1	H5	106.971	N2	C1	H6	106.971
H4	C1	H5	111.823	H4	C1	H6	111.823
H5	C1	H6	107.397

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.339
2	N	0.057
3	O	-0.217
4	H	0.154
5	H	0.173
6	H	0.173

	x	y	z	Total
	-1.901	-1.337	0.000	2.324
CHELPG
AIM
ESP

	x	y	z
x	4.250	0.333	0.000
y	0.333	3.034	0.000
z	0.000	0.000	2.637

<r²>	41.013
(<r²>)^1/2	6.404

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)