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	hartrees
Energy at 0K	-244.779333
Energy at 298.15K
HF Energy	-244.779333
Nuclear repulsion energy	123.981151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3085	1.79
2	A'	3016	2985	0.69
3	A'	1422	1407	11.11
4	A'	1376	1362	74.90
5	A'	1337	1323	33.63
6	A'	1087	1076	1.45
7	A'	895	886	20.25
8	A'	641	634	11.38
9	A'	593	587	3.19
10	A"	3146	3114	0.65
11	A"	1616	1599	216.00
12	A"	1409	1395	30.40
13	A"	1059	1048	5.38
14	A"	458	454	0.45
15	A"	30	29	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.329	0.000
N2	-0.010	0.177	0.000
H3	1.055	-1.639	0.000
H4	-0.496	-1.674	0.914
H5	-0.496	-1.674	-0.914
O6	0.000	0.733	-1.098
O7	0.000	0.733	1.098

	C1	N2	H3	H4	H5	O6	O7
C1		1.5066	1.0994	1.0958	1.0958	2.3362	2.3362
N2	1.5066		2.1058	2.1212	2.1212	1.2309	1.2309
H3	1.0994	2.1058		1.8010	1.8010	2.8185	2.8185
H4	1.0958	2.1212	1.8010		1.8277	3.1764	2.4647
H5	1.0958	2.1212	1.8010	1.8277		2.4647	3.1764
O6	2.3362	1.2309	2.8185	3.1764	2.4647		2.1968
O7	2.3362	1.2309	2.8185	2.4647	3.1764	2.1968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.818	C1	N2	O7	116.818
N2	C1	H3	106.774	N2	C1	H4	108.160
N2	C1	H5	108.160	H3	C1	H4	110.247
H3	C1	H5	110.247	H4	C1	H5	113.015
O6	N2	O7	126.344

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

using model chemistry: PBEPBE/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	-0.349
2	N	0.508
3	H	0.186
4	H	0.178
5	H	0.178
6	O	-0.351
7	O	-0.351

	x	y	z	Total
	0.050	-3.151	0.000	3.151
CHELPG
AIM
ESP

	x	y	z
x	2.909	-0.025	0.000
y	-0.025	4.402	0.000
z	0.000	0.000	4.879

<r²>	64.525
(<r²>)^1/2	8.033

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

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

States and conformations

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