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	hartrees
Energy at 0K	-244.899261
Energy at 298.15K
HF Energy	-244.899261
Nuclear repulsion energy	124.192168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3130	3.54
2	A'	3029	3029	1.90
3	A'	1444	1444	8.72
4	A'	1385	1385	50.56
5	A'	1354	1354	58.86
6	A'	1102	1102	1.02
7	A'	890	890	20.86
8	A'	637	637	10.21
9	A'	596	596	3.84
10	A"	3159	3159	2.25
11	A"	1616	1616	224.84
12	A"	1432	1432	30.49
13	A"	1076	1076	6.81
14	A"	465	465	0.50
15	A"	34i	34i	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.334	0.000
N2	-0.010	0.180	0.000
H3	1.052	-1.638	0.000
H4	-0.496	-1.675	0.910
H5	-0.496	-1.675	-0.910
O6	0.000	0.733	-1.094
O7	0.000	0.733	1.094

	C1	N2	H3	H4	H5	O6	O7
C1		1.5135	1.0950	1.0914	1.0914	2.3384	2.3384
N2	1.5135		2.1059	2.1226	2.1226	1.2259	1.2259
H3	1.0950	2.1059		1.7959	1.7959	2.8155	2.8155
H4	1.0914	2.1226	1.7959		1.8204	3.1722	2.4658
H5	1.0914	2.1226	1.7959	1.8204		2.4658	3.1722
O6	2.3384	1.2259	2.8155	3.1722	2.4658		2.1878
O7	2.3384	1.2259	2.8155	2.4658	3.1722	2.1878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.827	C1	N2	O7	116.827
N2	C1	H3	106.565	N2	C1	H4	108.044
N2	C1	H5	108.044	H3	C1	H4	110.453
H3	C1	H5	110.453	H4	C1	H5	113.013
O6	N2	O7	126.326

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.318
2	N	0.545
3	H	0.178
4	H	0.172
5	H	0.172
6	O	-0.375
7	O	-0.375

	x	y	z	Total
	0.043	-3.188	0.000	3.189
CHELPG
AIM
ESP

	x	y	z
x	2.902	-0.023	0.000
y	-0.023	4.393	0.000
z	0.000	0.000	4.858

<r²>	64.376
(<r²>)^1/2	8.023

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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