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	hartrees
Energy at 0K	-169.512763
Energy at 298.15K	-169.516435
HF Energy	-169.392761
Nuclear repulsion energy	68.770477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3188	10.42
2	A'	3069	3069	1.75
3	A'	1523	1523	14.11
4	A'	1452	1452	2.87
5	A'	1389	1389	47.86
6	A'	1160	1160	20.02
7	A'	838	838	17.00
8	A'	557	557	2.04
9	A"	3168	3168	4.28
10	A"	1517	1517	14.99
11	A"	1018	1018	1.47
12	A"	157	157	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.983	-0.553	0.000
N2	0.000	0.583	0.000
O3	1.199	0.201	0.000
H4	-0.471	-1.518	0.000
H5	-1.612	-0.430	0.886
H6	-1.612	-0.430	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.5022	2.3083	1.0925	1.0937	1.0937
N2	1.5022		1.2582	2.1536	2.1001	2.1001
O3	2.3083	1.2582		2.3970	3.0142	3.0142
H4	1.0925	2.1536	2.3970		1.8086	1.8086
H5	1.0937	2.1001	3.0142	1.8086		1.7719
H6	1.0937	2.1001	3.0142	1.8086	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.191	N2	C1	H4	111.217
N2	C1	H5	106.948	N2	C1	H6	106.948
H4	C1	H5	111.641	H4	C1	H6	111.641
H5	C1	H6	108.201

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B2PLYP/6-31G

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	-0.332
2	N	0.053
3	O	-0.272
4	H	0.171
5	H	0.190
6	H	0.190

	x	y	z	Total
	-2.294	-1.549	0.000	2.768
CHELPG
AIM
ESP

	x	y	z
x	4.203	0.229	0.000
y	0.229	2.581	0.000
z	0.000	0.000	2.252

<r²>	42.911
(<r²>)^1/2	6.551

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)