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	hartrees
Energy at 0K	-244.854204
Energy at 298.15K
HF Energy	-244.854204
Nuclear repulsion energy	125.959832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3192	1.49
2	A'	3095	3095	0.35
3	A'	1485	1485	70.25
4	A'	1463	1463	42.79
5	A'	1404	1404	12.28
6	A'	1138	1138	1.71
7	A'	961	961	14.33
8	A'	685	685	19.13
9	A'	631	631	5.01
10	A"	3224	3224	0.09
11	A"	1699	1699	353.53
12	A"	1458	1458	35.52
13	A"	1111	1111	9.18
14	A"	488	488	0.86
15	A"	27	27	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.312	0.000
N2	-0.010	0.174	0.000
H3	1.046	-1.616	0.000
H4	-0.491	-1.655	0.905
H5	-0.491	-1.655	-0.905
O6	0.000	0.724	-1.077
O7	0.000	0.724	1.077

	C1	N2	H3	H4	H5	O6	O7
C1		1.4854	1.0890	1.0851	1.0851	2.3027	2.3027
N2	1.4854		2.0775	2.0959	2.0959	1.2092	1.2092
H3	1.0890	2.0775		1.7836	1.7836	2.7795	2.7795
H4	1.0851	2.0959	1.7836		1.8098	3.1345	2.4347
H5	1.0851	2.0959	1.7836	1.8098		2.4347	3.1345
O6	2.3027	1.2092	2.7795	3.1345	2.4347		2.1536
O7	2.3027	1.2092	2.7795	2.4347	3.1345	2.1536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.056	C1	N2	O7	117.056
N2	C1	H3	106.589	N2	C1	H4	108.244
N2	C1	H5	108.244	H3	C1	H4	110.252
H3	C1	H5	110.252	H4	C1	H5	113.013
O6	N2	O7	125.870

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.202
2	N	0.397
3	H	0.131
4	H	0.136
5	H	0.136
6	O	-0.299
7	O	-0.299

	x	y	z	Total
	0.032	-3.533	0.000	3.533
CHELPG
AIM
ESP

	x	y	z
x	3.054	-0.037	0.000
y	-0.037	4.523	0.000
z	0.000	0.000	5.330

<r²>	63.320
(<r²>)^1/2	7.957

All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)