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	hartrees
Energy at 0K	-169.616630
Energy at 298.15K	-169.620254
HF Energy	-169.616630
Nuclear repulsion energy	69.728592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3059	11.03
2	A'	2944	2927	2.43
3	A'	1610	1600	79.79
4	A'	1365	1357	23.18
5	A'	1270	1263	26.63
6	A'	1090	1083	20.84
7	A'	785	781	39.21
8	A'	546	543	0.48
9	A"	3047	3030	1.37
10	A"	1364	1356	10.75
11	A"	894	889	1.14
12	A"	168	167	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.576	0.000
N2	0.000	0.577	0.000
O3	1.167	0.234	0.000
H4	-0.421	-1.550	0.000
H5	-1.603	-0.451	0.890
H6	-1.603	-0.451	-0.890

	C1	N2	O3	H4	H5	H6
C1		1.4948	2.2674	1.1088	1.1106	1.1106
N2	1.4948		1.2161	2.1687	2.1024	2.1024
O3	2.2674	1.2161		2.3887	2.9891	2.9891
H4	1.1088	2.1687	2.3887		1.8431	1.8431
H5	1.1106	2.1024	2.9891	1.8431		1.7804
H6	1.1106	2.1024	2.9891	1.8431	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.127	N2	C1	H4	111.958
N2	C1	H5	106.670	N2	C1	H6	106.670
H4	C1	H5	112.293	H4	C1	H6	112.293
H5	C1	H6	106.551

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBE/cc-pVDZ

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	0.008
2	N	-0.017
3	O	-0.148
4	H	0.032
5	H	0.063
6	H	0.063

	x	y	z	Total
	-1.807	-1.139	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	4.526	0.457	0.000
y	0.457	3.174	0.000
z	0.000	0.000	2.507

<r²>	41.909
(<r²>)^1/2	6.474

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)