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	hartrees
Energy at 0K	-169.615243
Energy at 298.15K	-169.618965
HF Energy	-169.615243
Nuclear repulsion energy	70.619082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3035	9.26
2	A'	3051	2915	1.49
3	A'	1730	1653	94.67
4	A'	1455	1390	28.14
5	A'	1377	1316	33.77
6	A'	1167	1115	17.33
7	A'	887	847	24.31
8	A'	583	557	2.00
9	A"	3149	3008	0.98
10	A"	1450	1386	16.67
11	A"	972	928	2.02
12	A"	172	165	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.565	0.000
N2	0.000	0.565	0.000
O3	1.155	0.231	0.000
H4	-0.424	-1.528	0.000
H5	-1.582	-0.443	0.881
H6	-1.582	-0.443	-0.881

	C1	N2	O3	H4	H5	H6
C1		1.4713	2.2439	1.0938	1.0955	1.0955
N2	1.4713		1.2025	2.1355	2.0722	2.0722
O3	2.2439	1.2025		2.3644	2.9534	2.9534
H4	1.0938	2.1355	2.3644		1.8149	1.8149
H5	1.0955	2.0722	2.9534	1.8149		1.7628
H6	1.0955	2.0722	2.9534	1.8149	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.736	N2	C1	H4	111.877
N2	C1	H5	106.756	N2	C1	H6	106.756
H4	C1	H5	111.989	H4	C1	H6	111.989
H5	C1	H6	107.130

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBE1PBE/6-31+G**

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	-0.469
2	N	-0.024
3	O	-0.091
4	H	0.191
5	H	0.197
6	H	0.197

	x	y	z	Total
	-2.128	-1.464	0.000	2.583
CHELPG
AIM
ESP

	x	y	z
x	4.886	0.297	0.000
y	0.297	3.566	0.000
z	0.000	0.000	2.868

<r²>	41.440
(<r²>)^1/2	6.437

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)