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	hartrees
Energy at 0K	-169.535888
Energy at 298.15K	-169.539605
HF Energy	-169.535888
Nuclear repulsion energy	69.578184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3056	9.84
2	A'	3068	2933	0.92
3	A'	1589	1519	32.03
4	A'	1491	1426	37.79
5	A'	1418	1355	40.32
6	A'	1172	1120	19.65
7	A'	864	826	22.04
8	A'	568	543	2.30
9	A"	3172	3032	1.63
10	A"	1493	1427	19.62
11	A"	1007	963	0.51
12	A"	174	166	3.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.965	-0.558	0.000
N2	0.000	0.573	0.000
O3	1.181	0.217	0.000
H4	-0.456	-1.525	0.000
H5	-1.601	-0.437	0.883
H6	-1.601	-0.437	-0.883

	C1	N2	O3	H4	H5	H6
C1		1.4867	2.2817	1.0928	1.0945	1.0945
N2	1.4867		1.2333	2.1465	2.0882	2.0882
O3	2.2817	1.2333		2.3900	2.9906	2.9906
H4	1.0928	2.1465	2.3900		1.8094	1.8094
H5	1.0945	2.0882	2.9906	1.8094		1.7655
H6	1.0945	2.0882	2.9906	1.8094	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.712	N2	C1	H4	111.734
N2	C1	H5	107.023	N2	C1	H6	107.023
H4	C1	H5	111.633	H4	C1	H6	111.633
H5	C1	H6	107.523

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBE1PBE/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	-0.412
2	N	0.058
3	O	-0.282
4	H	0.197
5	H	0.220
6	H	0.220

	x	y	z	Total
	-2.363	-1.591	0.000	2.849
CHELPG
AIM
ESP

	x	y	z
x	4.225	0.257	0.000
y	0.257	2.611	0.000
z	0.000	0.000	2.244

<r²>	42.173
(<r²>)^1/2	6.494

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)