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	hartrees
Energy at 0K	-169.839714
Energy at 298.15K	-169.843401
HF Energy	-169.839714
Nuclear repulsion energy	70.408533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3027	16.50
2	A'	3023	2921	3.44
3	A'	1675	1618	80.24
4	A'	1469	1420	28.08
5	A'	1382	1336	29.34
6	A'	1161	1122	19.63
7	A'	837	808	26.03
8	A'	581	561	1.23
9	A"	3104	3000	7.02
10	A"	1464	1415	13.50
11	A"	981	948	2.77
12	A"	159	153	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.577	0.000
N2	0.000	0.570	0.000
O3	1.156	0.241	0.000
H4	-0.415	-1.532	0.000
H5	-1.582	-0.463	0.882
H6	-1.582	-0.463	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4861	2.2543	1.0919	1.0939	1.0939
N2	1.4861		1.2017	2.1424	2.0851	2.0851
O3	2.2543	1.2017		2.3685	2.9613	2.9613
H4	1.0919	2.1424	2.3685		1.8117	1.8117
H5	1.0939	2.0851	2.9613	1.8117		1.7634
H6	1.0939	2.0851	2.9613	1.8117	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.586	N2	C1	H4	111.491
N2	C1	H5	106.851	N2	C1	H6	106.851
H4	C1	H5	111.960	H4	C1	H6	111.960
H5	C1	H6	107.419

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/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	-0.530
2	N	0.047
3	O	-0.192
4	H	0.210
5	H	0.232
6	H	0.232

	x	y	z	Total
	-1.965	-1.302	0.000	2.357
CHELPG
AIM
ESP

	x	y	z
x	4.417	0.355	0.000
y	0.355	3.109	0.000
z	0.000	0.000	2.520

<r²>	41.590
(<r²>)^1/2	6.449

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)