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	hartrees
Energy at 0K	-169.798424
Energy at 298.15K	-169.802121
HF Energy	-169.798424
Nuclear repulsion energy	70.144890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3029	12.33
2	A'	3035	2916	1.73
3	A'	1682	1617	68.84
4	A'	1465	1408	20.39
5	A'	1378	1324	18.53
6	A'	1157	1111	15.52
7	A'	840	807	24.34
8	A'	573	551	1.63
9	A"	3119	2997	5.03
10	A"	1466	1408	9.97
11	A"	967	929	1.29
12	A"	171	164	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-0.572	0.000
N2	0.000	0.575	0.000
O3	1.161	0.232	0.000
H4	-0.421	-1.529	0.000
H5	-1.588	-0.459	0.882
H6	-1.588	-0.459	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4888	2.2579	1.0932	1.0956	1.0956
N2	1.4888		1.2109	2.1462	2.0904	2.0904
O3	2.2579	1.2109		2.3673	2.9689	2.9689
H4	1.0932	2.1462	2.3673		1.8132	1.8132
H5	1.0956	2.0904	2.9689	1.8132		1.7648
H6	1.0956	2.0904	2.9689	1.8132	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.111	N2	C1	H4	111.531
N2	C1	H5	106.986	N2	C1	H6	106.986
H4	C1	H5	111.871	H4	C1	H6	111.871
H5	C1	H6	107.300

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/6-31G**

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	-0.211
2	N	0.047
3	O	-0.253
4	H	0.129
5	H	0.144
6	H	0.144

	x	y	z	Total
	-1.959	-1.321	0.000	2.363
CHELPG
AIM
ESP

	x	y	z
x	4.216	0.330	0.000
y	0.330	2.845	0.000
z	0.000	0.000	2.426

<r²>	41.513
(<r²>)^1/2	6.443

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)