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	hartrees
Energy at 0K	-169.643842
Energy at 298.15K	-169.647551
HF Energy	-169.643842
Nuclear repulsion energy	70.819277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3032	13.78
2	A'	3045	2919	2.91
3	A'	1734	1662	85.74
4	A'	1468	1407	28.48
5	A'	1382	1324	33.33
6	A'	1173	1124	18.69
7	A'	875	839	23.49
8	A'	588	564	1.68
9	A"	3138	3008	4.57
10	A"	1461	1401	15.20
11	A"	980	940	2.25
12	A"	161	155	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.938	-0.571	0.000
N2	0.000	0.566	0.000
O3	1.149	0.238	0.000
H4	-0.411	-1.528	0.000
H5	-1.576	-0.455	0.881
H6	-1.576	-0.455	-0.881

	C1	N2	O3	H4	H5	H6
C1		1.4731	2.2376	1.0923	1.0940	1.0940
N2	1.4731		1.1946	2.1330	2.0743	2.0743
O3	2.2376	1.1946		2.3558	2.9467	2.9467
H4	1.0923	2.1330	2.3558		1.8120	1.8120
H5	1.0940	2.0743	2.9467	1.8120		1.7613
H6	1.0940	2.0743	2.9467	1.8120	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.614	N2	C1	H4	111.640
N2	C1	H5	106.881	N2	C1	H6	106.881
H4	C1	H5	111.952	H4	C1	H6	111.952
H5	C1	H6	107.217

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBE1PBE/6-311G*

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	-0.576
2	N	0.048
3	O	-0.197
4	H	0.226
5	H	0.249
6	H	0.249

	x	y	z	Total
	-1.980	-1.321	0.000	2.380
CHELPG
AIM
ESP

	x	y	z
x	4.351	0.327	0.000
y	0.327	3.058	0.000
z	0.000	0.000	2.493

<r²>	41.142
(<r²>)^1/2	6.414

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)