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	hartrees
Energy at 0K	-169.809090
Energy at 298.15K	-169.812792
HF Energy	-169.809090
Nuclear repulsion energy	70.199307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3028	11.40
2	A'	3029	2916	1.89
3	A'	1670	1608	91.09
4	A'	1457	1403	28.06
5	A'	1378	1327	28.36
6	A'	1158	1114	17.97
7	A'	853	821	26.38
8	A'	577	555	1.61
9	A"	3115	2998	2.39
10	A"	1454	1400	14.99
11	A"	973	937	2.53
12	A"	169	163	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.570	0.000
N2	0.000	0.569	0.000
O3	1.163	0.234	0.000
H4	-0.430	-1.533	0.000
H5	-1.588	-0.448	0.883
H6	-1.588	-0.448	-0.883

	C1	N2	O3	H4	H5	H6
C1		1.4833	2.2609	1.0939	1.0960	1.0960
N2	1.4833		1.2103	2.1450	2.0820	2.0820
O3	2.2609	1.2103		2.3784	2.9683	2.9683
H4	1.0939	2.1450	2.3784		1.8156	1.8156
H5	1.0960	2.0820	2.9683	1.8156		1.7659
H6	1.0960	2.0820	2.9683	1.8156	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.753	N2	C1	H4	111.776
N2	C1	H5	106.678	N2	C1	H6	106.678
H4	C1	H5	112.012	H4	C1	H6	112.012
H5	C1	H6	107.344

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYPultrafine/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	-0.393
2	N	-0.049
3	O	-0.082
4	H	0.172
5	H	0.176
6	H	0.176

	x	y	z	Total
	-2.146	-1.464	0.000	2.597
CHELPG
AIM
ESP

	x	y	z
x	5.003	0.330	0.000
y	0.330	3.662	0.000
z	0.000	0.000	2.918

<r²>	41.915
(<r²>)^1/2	6.474

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)