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	hartrees
Energy at 0K	-169.809092
Energy at 298.15K	-169.812795
HF Energy	-169.809092
Nuclear repulsion energy	70.199155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3033	11.40
2	A'	3029	2921	1.87
3	A'	1671	1611	91.09
4	A'	1457	1405	28.14
5	A'	1378	1329	28.27
6	A'	1157	1116	17.98
7	A'	853	823	26.38
8	A'	576	556	1.61
9	A"	3115	3004	2.39
10	A"	1454	1402	14.98
11	A"	973	938	2.54
12	A"	170	164	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	2.2608	1.0939	1.0960	1.0960
N2	1.4833		1.2103	2.1450	2.0820	2.0820
O3	2.2608	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	113.749	N2	C1	H4	111.777
N2	C1	H5	106.677	N2	C1	H6	106.677
H4	C1	H5	112.012	H4	C1	H6	112.012
H5	C1	H6	107.343

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/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	-1.463	0.000	2.597
CHELPG
AIM
ESP

	x	y	z
x	5.004	0.330	0.000
y	0.330	3.662	0.000
z	0.000	0.000	2.919

<r²>	41.914
(<r²>)^1/2	6.474

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)