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	hartrees
Energy at 0K	-169.550722
Energy at 298.15K	-169.554437
HF Energy	-169.550722
Nuclear repulsion energy	69.577224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3057	10.43
2	A'	3067	2934	1.00
3	A'	1586	1517	31.35
4	A'	1491	1426	37.74
5	A'	1417	1356	40.17
6	A'	1171	1120	19.59
7	A'	862	824	22.12
8	A'	568	543	2.28
9	A"	3170	3033	1.88
10	A"	1493	1429	19.33
11	A"	1007	963	0.55
12	A"	174	167	3.41

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		1.4866	2.2818	1.0927	1.0944	1.0944
N2	1.4866		1.2334	2.1462	2.0883	2.0883
O3	2.2818	1.2334		2.3900	2.9908	2.9908
H4	1.0927	2.1462	2.3900		1.8092	1.8092
H5	1.0944	2.0883	2.9908	1.8092		1.7651
H6	1.0944	2.0883	2.9908	1.8092	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.726	N2	C1	H4	111.723
N2	C1	H5	107.035	N2	C1	H6	107.035
H4	C1	H5	111.634	H4	C1	H6	111.634
H5	C1	H6	107.506

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: HSEh1PBE/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	-0.406
2	N	0.058
3	O	-0.282
4	H	0.195
5	H	0.217
6	H	0.217

	x	y	z	Total
	-2.362	-1.588	0.000	2.846
CHELPG
AIM
ESP

	x	y	z
x	4.231	0.258	0.000
y	0.258	2.615	0.000
z	0.000	0.000	2.247

<r²>	42.173
(<r²>)^1/2	6.494

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)