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	hartrees
Energy at 0K	-169.608669
Energy at 298.15K	-169.612299
HF Energy	-169.608669
Nuclear repulsion energy	69.612961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3048	12.45
2	A'	2963	2922	1.38
3	A'	1610	1587	69.82
4	A'	1410	1390	22.52
5	A'	1307	1290	26.51
6	A'	1109	1094	17.27
7	A'	785	774	38.80
8	A'	548	540	0.47
9	A"	3057	3015	2.72
10	A"	1409	1389	10.77
11	A"	910	898	0.53
12	A"	169	167	2.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-0.575	0.000
N2	0.000	0.580	0.000
O3	1.170	0.230	0.000
H4	-0.429	-1.543	0.000
H5	-1.602	-0.455	0.886
H6	-1.602	-0.455	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.4990	2.2729	1.1014	1.1039	1.1039
N2	1.4990		1.2214	2.1663	2.1031	2.1031
O3	2.2729	1.2214		2.3884	2.9900	2.9900
H4	1.1014	2.1663	2.3884		1.8289	1.8289
H5	1.1039	2.1031	2.9900	1.8289		1.7727
H6	1.1039	2.1031	2.9900	1.8289	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	112.935	N2	C1	H4	111.921
N2	C1	H5	106.809	N2	C1	H6	106.809
H4	C1	H5	112.060	H4	C1	H6	112.060
H5	C1	H6	106.822

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBE/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	-0.269
2	N	0.042
3	O	-0.234
4	H	0.140
5	H	0.160
6	H	0.160

	x	y	z	Total
	-1.883	-1.285	0.000	2.280
CHELPG
AIM
ESP

	x	y	z
x	4.394	0.412	0.000
y	0.412	2.998	0.000
z	0.000	0.000	2.478

<r²>	41.936
(<r²>)^1/2	6.476

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)