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	hartrees
Energy at 0K	-169.799324
Energy at 298.15K	-169.802999
HF Energy	-169.799324
Nuclear repulsion energy	69.992805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3034	15.67
2	A'	3044	2920	2.32
3	A'	1660	1593	66.43
4	A'	1492	1432	23.27
5	A'	1392	1336	17.90
6	A'	1162	1115	16.52
7	A'	830	796	25.25
8	A'	560	537	1.20
9	A"	3129	3002	6.93
10	A"	1490	1430	9.10
11	A"	967	928	1.55
12	A"	168	161	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-0.572	0.000
N2	0.000	0.578	0.000
O3	1.164	0.229	0.000
H4	-0.422	-1.529	0.000
H5	-1.589	-0.455	0.884
H6	-1.589	-0.455	-0.884

	C1	N2	O3	H4	H5	H6
C1		1.4928	2.2621	1.0933	1.0959	1.0959
N2	1.4928		1.2150	2.1486	2.0909	2.0909
O3	2.2621	1.2150		2.3675	2.9706	2.9706
H4	1.0933	2.1486	2.3675		1.8152	1.8152
H5	1.0959	2.0909	2.9706	1.8152		1.7684
H6	1.0959	2.0909	2.9706	1.8152	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	112.915	N2	C1	H4	111.429
N2	C1	H5	106.737	N2	C1	H6	106.737
H4	C1	H5	112.024	H4	C1	H6	112.024
H5	C1	H6	107.571

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: TPSSh/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	-0.380
2	N	0.056
3	O	-0.253
4	H	0.183
5	H	0.197
6	H	0.197

	x	y	z	Total
	-1.940	-1.325	0.000	2.349
CHELPG
AIM
ESP

	x	y	z
x	4.240	0.337	0.000
y	0.337	2.857	0.000
z	0.000	0.000	2.413

<r²>	41.588
(<r²>)^1/2	6.449

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)