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	hartrees
Energy at 0K	-169.864690
Energy at 298.15K	-169.868379
HF Energy	-169.864690
Nuclear repulsion energy	70.340587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3027	14.18
2	A'	3013	2917	2.30
3	A'	1640	1588	76.41
4	A'	1461	1415	27.27
5	A'	1367	1323	20.49
6	A'	1148	1112	20.71
7	A'	820	794	28.13
8	A'	559	541	1.14
9	A"	3095	2997	4.39
10	A"	1461	1415	9.74
11	A"	956	926	2.48
12	A"	172	166	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.946	-0.576	0.000
N2	0.000	0.571	0.000
O3	1.158	0.238	0.000
H4	-0.420	-1.531	0.000
H5	-1.582	-0.457	0.881
H6	-1.582	-0.457	-0.881

	C1	N2	O3	H4	H5	H6
C1		1.4868	2.2563	1.0907	1.0932	1.0932
N2	1.4868		1.2047	2.1436	2.0822	2.0822
O3	2.2563	1.2047		2.3709	2.9611	2.9611
H4	1.0907	2.1436	2.3709		1.8118	1.8118
H5	1.0932	2.0822	2.9611	1.8118		1.7619
H6	1.0932	2.0822	2.9611	1.8118	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.511	N2	C1	H4	111.617
N2	C1	H5	106.620	N2	C1	H6	106.620
H4	C1	H5	112.124	H4	C1	H6	112.124
H5	C1	H6	107.387

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: TPSSh/cc-pVTZ

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	-0.099
2	N	0.043
3	O	-0.177
4	H	0.064
5	H	0.084
6	H	0.084

	x	y	z	Total
	-1.931	-1.308	0.000	2.332
CHELPG
AIM
ESP

	x	y	z
x	4.746	0.421	0.000
y	0.421	3.486	0.000
z	0.000	0.000	2.825

<r²>	41.521
(<r²>)^1/2	6.444

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)