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	hartrees
Energy at 0K	-168.847317
Energy at 298.15K	-168.850870
HF Energy	-168.847317
Nuclear repulsion energy	68.027255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3069	9.68
2	A'	3043	2948	0.60
3	A'	1525	1477	14.03
4	A'	1392	1348	3.58
5	A'	1325	1284	46.81
6	A'	1112	1077	20.53
7	A'	729	707	28.33
8	A'	521	505	0.69
9	A"	3125	3027	6.22
10	A"	1518	1471	12.99
11	A"	951	922	0.30
12	A"	136	132	2.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.988	-0.572	0.000
N2	0.000	0.614	0.000
O3	1.199	0.195	0.000
H4	-0.432	-1.511	0.000
H5	-1.616	-0.457	0.890
H6	-1.616	-0.457	-0.890

	C1	N2	O3	H4	H5	H6
C1		1.5441	2.3183	1.0918	1.0957	1.0957
N2	1.5441		1.2707	2.1691	2.1337	2.1337
O3	2.3183	1.2707		2.3607	3.0243	3.0243
H4	1.0918	2.1691	2.3607		1.8188	1.8188
H5	1.0957	2.1337	3.0243	1.8188		1.7809
H6	1.0957	2.1337	3.0243	1.8188	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.526	N2	C1	H4	109.561
N2	C1	H5	106.623	N2	C1	H6	106.623
H4	C1	H5	112.494	H4	C1	H6	112.494
H5	C1	H6	108.714

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: TPSSh/3-21G

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	-0.498
2	N	0.036
3	O	-0.256
4	H	0.230
5	H	0.244
6	H	0.244

	x	y	z	Total
	-2.022	-1.380	0.000	2.449
CHELPG
AIM
ESP

	x	y	z
x	4.056	0.277	0.000
y	0.277	2.459	0.000
z	0.000	0.000	2.101

<r²>	43.081
(<r²>)^1/2	6.564

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)