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	hartrees
Energy at 0K	-168.914051
Energy at 298.15K	-168.917733
HF Energy	-168.914051
Nuclear repulsion energy	70.496553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3034	9.08
2	A'	2959	2904	1.23
3	A'	1665	1634	69.07
4	A'	1384	1358	24.64
5	A'	1289	1265	45.84
6	A'	1119	1098	15.64
7	A'	855	839	33.36
8	A'	561	550	1.84
9	A"	3060	3003	0.00
10	A"	1381	1355	14.94
11	A"	909	892	0.21
12	A"	184	180	4.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.550	0.000
N2	0.000	0.568	0.000
O3	1.158	0.211	0.000
H4	-0.421	-1.522	0.000
H5	-1.595	-0.424	0.883
H6	-1.595	-0.424	-0.883

	C1	N2	O3	H4	H5	H6
C1		1.4622	2.2343	1.1031	1.1050	1.1050
N2	1.4622		1.2119	2.1323	2.0751	2.0751
O3	2.2343	1.2119		2.3453	2.9599	2.9599
H4	1.1031	2.1323	2.3453		1.8338	1.8338
H5	1.1050	2.0751	2.9599	1.8338		1.7660
H6	1.1050	2.0751	2.9599	1.8338	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.011	N2	C1	H4	111.687
N2	C1	H5	107.044	N2	C1	H6	107.044
H4	C1	H5	112.300	H4	C1	H6	112.300
H5	C1	H6	106.085

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: LSDA/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	-0.335
2	N	0.040
3	O	-0.236
4	H	0.160
5	H	0.186
6	H	0.186

	x	y	z	Total
	-2.056	-1.345	0.000	2.456
CHELPG
AIM
ESP

	x	y	z
x	4.354	0.359	0.000
y	0.359	2.963	0.000
z	0.000	0.000	2.485

<r²>	41.035
(<r²>)^1/2	6.406

All results from a given calculation for CH3NO (nitrosomethane)

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

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)