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	hartrees
Energy at 0K	-169.674742
Energy at 298.15K	-169.678385
HF Energy	-169.674742
Nuclear repulsion energy	70.019626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3029	12.04
2	A'	2946	2913	1.68
3	A'	1577	1559	87.26
4	A'	1393	1377	29.32
5	A'	1297	1283	37.07
6	A'	1103	1090	22.00
7	A'	795	786	43.00
8	A'	553	547	0.47
9	A"	3030	2996	0.69
10	A"	1388	1372	12.67
11	A"	913	903	1.62
12	A"	167	165	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.575	0.000
N2	0.000	0.569	0.000
O3	1.166	0.238	0.000
H4	-0.434	-1.544	0.000
H5	-1.595	-0.445	0.883
H6	-1.595	-0.445	-0.883

	C1	N2	O3	H4	H5	H6
C1		1.4870	2.2674	1.0982	1.1008	1.1008
N2	1.4870		1.2120	2.1563	2.0859	2.0859
O3	2.2674	1.2120		2.3943	2.9780	2.9780
H4	1.0982	2.1563	2.3943		1.8263	1.8263
H5	1.1008	2.0859	2.9780	1.8263		1.7666
H6	1.1008	2.0859	2.9780	1.8263	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.910	N2	C1	H4	112.166
N2	C1	H5	106.460	N2	C1	H6	106.460
H4	C1	H5	112.304	H4	C1	H6	112.304
H5	C1	H6	106.719

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.460
2	N	-0.003
3	O	-0.310
4	H	0.284
5	H	0.244
6	H	0.244

	x	y	z	Total
	-1.968	-1.352	0.000	2.387
CHELPG
AIM
ESP

	x	y	z
x	5.657	0.495	0.000
y	0.495	4.497	0.000
z	0.000	0.000	3.462

<r²>	42.094
(<r²>)^1/2	6.488

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)