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	hartrees
Energy at 0K	-166.667391
Energy at 298.15K	-166.670840
HF Energy	-166.667391
Nuclear repulsion energy	66.882109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3107	2.58
2	A'	3260	2920	11.01
3	A'	1605	1437	3.89
4	A'	1576	1411	24.43
5	A'	1395	1250	17.74
6	A'	1111	995	22.10
7	A'	817	732	29.59
8	A'	500	448	0.16
9	A"	3453	3092	2.44
10	A"	1580	1415	10.23
11	A"	930	833	0.40
12	A"	153	137	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.000	-0.604	0.000
N2	0.000	0.633	0.000
O3	1.214	0.220	0.000
H4	-0.454	-1.562	0.000
H5	-1.632	-0.503	0.898
H6	-1.632	-0.503	-0.898

	C1	N2	O3	H4	H5	H6
C1		1.5902	2.3626	1.1026	1.1034	1.1034
N2	1.5902		1.2826	2.2409	2.1823	2.1823
O3	2.3626	1.2826		2.4410	3.0717	3.0717
H4	1.1026	2.2409	2.4410		1.8212	1.8212
H5	1.1034	2.1823	3.0717	1.8212		1.7969
H6	1.1034	2.1823	3.0717	1.8212	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.196	N2	C1	H4	111.365
N2	C1	H5	106.832	N2	C1	H6	106.832
H4	C1	H5	111.290	H4	C1	H6	111.290
H5	C1	H6	109.024

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: LSDA/STO-3G

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	-0.251
2	N	-0.025
3	O	-0.056
4	H	0.105
5	H	0.114
6	H	0.114

	x	y	z	Total
	-0.965	-1.197	0.000	1.538
CHELPG
AIM
ESP

	x	y	z
x	2.602	0.325	0.000
y	0.325	1.342	0.000
z	0.000	0.000	1.167

<r²>	43.355
(<r²>)^1/2	6.584

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)