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	hartrees
Energy at 0K	-169.648426
Energy at 298.15K	-169.652054
HF Energy	-169.648426
Nuclear repulsion energy	69.890931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3036	16.91
2	A'	2949	2918	3.34
3	A'	1602	1585	82.10
4	A'	1414	1400	30.54
5	A'	1314	1300	38.94
6	A'	1114	1102	21.45
7	A'	785	777	40.53
8	A'	557	552	0.26
9	A"	3039	3008	4.28
10	A"	1407	1393	14.15
11	A"	927	917	1.85
12	A"	158	157	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.579	0.000
N2	0.000	0.574	0.000
O3	1.165	0.239	0.000
H4	-0.424	-1.545	0.000
H5	-1.596	-0.456	0.886
H6	-1.596	-0.456	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.4947	2.2684	1.1004	1.1025	1.1025
N2	1.4947		1.2125	2.1613	2.0959	2.0959
O3	2.2684	1.2125		2.3888	2.9814	2.9814
H4	1.1004	2.1613	2.3888		1.8284	1.8284
H5	1.1025	2.0959	2.9814	1.8284		1.7718
H6	1.1025	2.0959	2.9814	1.8284	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.432	N2	C1	H4	111.883
N2	C1	H5	106.627	N2	C1	H6	106.627
H4	C1	H5	112.193	H4	C1	H6	112.193
H5	C1	H6	106.937

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBE/6-311G*

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	-0.556
2	N	0.038
3	O	-0.173
4	H	0.212
5	H	0.240
6	H	0.240

	x	y	z	Total
	-1.880	-1.242	0.000	2.253
CHELPG
AIM
ESP

	x	y	z
x	4.649	0.454	0.000
y	0.454	3.331	0.000
z	0.000	0.000	2.598

<r²>	42.010
(<r²>)^1/2	6.482

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)