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	hartrees
Energy at 0K	-169.766838
Energy at 298.15K	-169.770507
HF Energy	-169.766838
Nuclear repulsion energy	68.647781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3044	18.92
2	A'	3038	2920	3.65
3	A'	1517	1459	14.80
4	A'	1464	1407	47.08
5	A'	1394	1340	41.90
6	A'	1143	1099	22.14
7	A'	841	808	18.66
8	A'	542	521	2.77
9	A"	3141	3019	9.76
10	A"	1471	1414	23.79
11	A"	985	946	0.58
12	A"	170	163	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.982	-0.559	0.000
N2	0.000	0.582	0.000
O3	1.201	0.211	0.000
H4	-0.481	-1.534	0.000
H5	-1.618	-0.434	0.886
H6	-1.618	-0.434	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.5056	2.3148	1.0960	1.0975	1.0975
N2	1.5056		1.2570	2.1699	2.1056	2.1056
O3	2.3148	1.2570		2.4233	3.0242	3.0242
H4	1.0960	2.1699	2.4233		1.8133	1.8133
H5	1.0975	2.1056	3.0242	1.8133		1.7711
H6	1.0975	2.1056	3.0242	1.8133	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.535	N2	C1	H4	112.078
N2	C1	H5	106.931	N2	C1	H6	106.931
H4	C1	H5	111.518	H4	C1	H6	111.518
H5	C1	H6	107.584

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/LANL2DZ

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	-0.578
2	N	0.076
3	O	-0.209
4	H	0.232
5	H	0.240
6	H	0.240

	x	y	z	Total
	-2.557	-1.711	0.000	3.077
CHELPG
AIM
ESP

	x	y	z
x	4.316	0.219	0.000
y	0.219	2.576	0.000
z	0.000	0.000	2.268

<r²>	42.967
(<r²>)^1/2	6.555

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)