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	hartrees
Energy at 0K	-168.645318
Energy at 298.15K	-168.648933
HF Energy	-168.645318
Nuclear repulsion energy	68.806779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3066	6.22
2	A'	3066	2945	0.15
3	A'	1524	1464	13.90
4	A'	1430	1373	13.71
5	A'	1369	1314	51.99
6	A'	1135	1090	18.62
7	A'	785	754	25.24
8	A'	551	530	1.81
9	A"	3154	3030	2.31
10	A"	1513	1453	17.17
11	A"	975	936	0.10
12	A"	140	134	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.975	-0.562	0.000
N2	0.000	0.601	0.000
O3	1.187	0.196	0.000
H4	-0.429	-1.507	0.000
H5	-1.606	-0.448	0.888
H6	-1.606	-0.448	-0.888

	C1	N2	O3	H4	H5	H6
C1		1.5175	2.2906	1.0916	1.0952	1.0952
N2	1.5175		1.2539	2.1512	2.1143	2.1143
O3	2.2906	1.2539		2.3472	3.0006	3.0006
H4	1.0916	2.1512	2.3472		1.8151	1.8151
H5	1.0952	2.1143	3.0006	1.8151		1.7754
H6	1.0952	2.1143	3.0006	1.8151	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.121	N2	C1	H4	110.001
N2	C1	H5	106.928	N2	C1	H6	106.928
H4	C1	H5	112.201	H4	C1	H6	112.201
H5	C1	H6	108.307

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBE1PBE/3-21G

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	-0.534
2	N	0.041
3	O	-0.269
4	H	0.243
5	H	0.260
6	H	0.260

	x	y	z	Total
	-2.097	-1.422	0.000	2.533
CHELPG
AIM
ESP

	x	y	z
x	3.936	0.227	0.000
y	0.227	2.379	0.000
z	0.000	0.000	2.078

<r²>	42.396
(<r²>)^1/2	6.511

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)