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	hartrees
Energy at 0K	-169.783325
Energy at 298.15K
HF Energy	-169.783325
Nuclear repulsion energy	70.957917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3164	3164	6.69	40.52	0.72	0.84
2	A'	3053	3053	1.08	149.87	0.00	0.01
3	A'	1763	1763	85.85	7.28	0.70	0.82
4	A'	1465	1465	24.47	9.08	0.56	0.72
5	A'	1387	1387	19.82	1.40	0.66	0.79
6	A'	1171	1171	15.76	1.88	0.47	0.64
7	A'	890	890	16.58	9.05	0.30	0.46
8	A'	596	596	2.68	3.87	0.21	0.35
9	A"	3139	3139	1.16	51.47	0.75	0.86
10	A"	1462	1462	12.84	5.63	0.75	0.86
11	A"	982	982	2.08	0.88	0.75	0.86
12	A"	158	158	0.95	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.575	0.000
N2	0.000	0.565	0.000
O3	1.145	0.243	0.000
H4	-0.403	-1.524	0.000
H5	-1.570	-0.463	0.880
H6	-1.570	-0.463	-0.880

	C1	N2	O3	H4	H5	H6
C1		1.4757	2.2364	1.0886	1.0902	1.0902
N2	1.4757		1.1895	2.1280	2.0725	2.0725
O3	2.2364	1.1895		2.3493	2.9398	2.9398
H4	1.0886	2.1280	2.3493		1.8064	1.8064
H5	1.0902	2.0725	2.9398	1.8064		1.7602
H6	1.0902	2.0725	2.9398	1.8064	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.665	N2	C1	H4	111.275
N2	C1	H5	106.786	N2	C1	H6	106.786
H4	C1	H5	112.013	H4	C1	H6	112.013
H5	C1	H6	107.663

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.132
2	N	-0.062
3	O	-0.382
4	H	0.202
5	H	0.187
6	H	0.187

	x	y	z	Total
	-1.998	-1.419	0.000	2.450
CHELPG
AIM
ESP

	x	y	z
x	4.876	0.352	0.000
y	0.352	3.756	0.000
z	0.000	0.000	3.120

<r²>	41.186
(<r²>)^1/2	6.418

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)