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	hartrees
Energy at 0K	-169.823669
Energy at 298.15K	-169.827371
HF Energy	-169.823669
Nuclear repulsion energy	70.249727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3045	11.45
2	A'	3018	2929	1.82
3	A'	1665	1615	87.73
4	A'	1423	1381	24.93
5	A'	1349	1309	26.92
6	A'	1146	1112	18.42
7	A'	855	829	26.50
8	A'	574	557	1.73
9	A"	3106	3014	2.32
10	A"	1422	1380	12.31
11	A"	960	932	2.14
12	A"	168	163	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.572	0.000
N2	0.000	0.568	0.000
O3	1.161	0.236	0.000
H4	-0.422	-1.536	0.000
H5	-1.588	-0.447	0.886
H6	-1.588	-0.447	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.4824	2.2584	1.0980	1.1002	1.1002
N2	1.4824		1.2071	2.1455	2.0825	2.0825
O3	2.2584	1.2071		2.3762	2.9679	2.9679
H4	1.0980	2.1455	2.3762		1.8249	1.8249
H5	1.1002	2.0825	2.9679	1.8249		1.7720
H6	1.1002	2.0825	2.9679	1.8249	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.821	N2	C1	H4	111.634
N2	C1	H5	106.542	N2	C1	H6	106.542
H4	C1	H5	112.234	H4	C1	H6	112.234
H5	C1	H6	107.284

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/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	1.094
2	N	-0.028
3	O	-0.432
4	H	-0.241
5	H	-0.196
6	H	-0.196

	x	y	z	Total
	-2.057	-1.396	0.000	2.486
CHELPG
AIM
ESP

	x	y	z
x	5.308	0.396	0.000
y	0.396	4.105	0.000
z	0.000	0.000	3.287

<r²>	41.874
(<r²>)^1/2	6.471

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)