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	hartrees
Energy at 0K	-169.765361
Energy at 298.15K	-169.768978
HF Energy	-169.765361
Nuclear repulsion energy	69.416674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3043	14.62
2	A'	2943	2927	2.05
3	A'	1564	1556	64.21
4	A'	1410	1402	21.31
5	A'	1312	1305	17.96
6	A'	1101	1095	17.73
7	A'	751	747	38.41
8	A'	543	540	0.12
9	A"	3023	3006	4.90
10	A"	1410	1403	7.14
11	A"	917	912	1.02
12	A"	168	167	2.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.958	-0.587	0.000
N2	0.000	0.583	0.000
O3	1.172	0.241	0.000
H4	-0.424	-1.549	0.000
H5	-1.603	-0.470	0.887
H6	-1.603	-0.470	-0.887

	C1	N2	O3	H4	H5	H6
C1		1.5116	2.2850	1.1001	1.1030	1.1030
N2	1.5116		1.2206	2.1735	2.1127	2.1127
O3	2.2850	1.2206		2.3986	2.9986	2.9986
H4	1.1001	2.1735	2.3986		1.8274	1.8274
H5	1.1030	2.1127	2.9986	1.8274		1.7743
H6	1.1030	2.1127	2.9986	1.8274	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.075	N2	C1	H4	111.685
N2	C1	H5	106.766	N2	C1	H6	106.766
H4	C1	H5	112.095	H4	C1	H6	112.095
H5	C1	H6	107.086

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: BLYP/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	-0.261
2	N	0.042
3	O	-0.172
4	H	0.116
5	H	0.138
6	H	0.138

	x	y	z	Total
	-1.769	-1.235	0.000	2.158
CHELPG
AIM
ESP

	x	y	z
x	4.497	0.468	0.000
y	0.468	3.212	0.000
z	0.000	0.000	2.680

<r²>	42.188
(<r²>)^1/2	6.495

All results from a given calculation for CH3NO (nitrosomethane)

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

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)