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	hartrees
Energy at 0K	-167.544783
Energy at 298.15K	-167.548308
HF Energy	-167.544783
Nuclear repulsion energy	67.321381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3105	1.04
2	A'	3327	2924	4.51
3	A'	1681	1478	6.38
4	A'	1639	1440	15.26
5	A'	1486	1306	6.51
6	A'	1164	1023	18.48
7	A'	891	783	16.47
8	A'	533	468	0.22
9	A"	3520	3094	0.41
10	A"	1640	1441	6.73
11	A"	997	877	0.01
12	A"	146	129	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.991	-0.598	0.000
N2	0.000	0.628	0.000
O3	1.206	0.220	0.000
H4	-0.451	-1.556	0.000
H5	-1.625	-0.507	0.895
H6	-1.625	-0.507	-0.895

	C1	N2	O3	H4	H5	H6
C1		1.5768	2.3450	1.1001	1.1005	1.1005
N2	1.5768		1.2731	2.2303	2.1745	2.1745
O3	2.3450	1.2731		2.4295	3.0567	3.0567
H4	1.1001	2.2303	2.4295		1.8114	1.8114
H5	1.1005	2.1745	3.0567	1.8114		1.7907
H6	1.1005	2.1745	3.0567	1.8114	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.287	N2	C1	H4	111.616
N2	C1	H5	107.289	N2	C1	H6	107.289
H4	C1	H5	110.800	H4	C1	H6	110.800
H5	C1	H6	108.899

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: mPW1PW91/STO-3G

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	-0.201
2	N	-0.020
3	O	-0.068
4	H	0.092
5	H	0.099
6	H	0.099

	x	y	z	Total
	-1.007	-1.200	0.000	1.567
CHELPG
AIM
ESP

	x	y	z
x	2.555	0.270	0.000
y	0.270	1.309	0.000
z	0.000	0.000	1.168

<r²>	43.048
(<r²>)^1/2	6.561

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)