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	hartrees
Energy at 0K	-244.977260
Energy at 298.15K
HF Energy	-244.977260
Nuclear repulsion energy	121.342929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3082	5.62
2	A'	3095	2975	1.05
3	A'	1494	1437	23.00
4	A'	1445	1389	2.29
5	A'	1307	1256	74.58
6	A'	1148	1103	2.17
7	A'	873	839	5.46
8	A'	623	599	24.93
9	A'	574	552	3.90
10	A"	3239	3113	1.57
11	A"	1515	1457	44.95
12	A"	1464	1407	189.26
13	A"	1110	1067	16.10
14	A"	458	440	0.51
15	A"	15	14	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.348	0.000
N2	-0.010	0.162	0.000
H3	1.048	-1.666	0.000
H4	-0.499	-1.689	0.906
H5	-0.499	-1.689	-0.906
O6	0.001	0.750	-1.131
O7	0.001	0.750	1.131

	C1	N2	H3	H4	H5	O6	O7
C1		1.5098	1.0940	1.0901	1.0901	2.3835	2.3835
N2	1.5098		2.1120	2.1180	2.1180	1.2747	1.2747
H3	1.0940	2.1120		1.7932	1.7932	2.8657	2.8657
H4	1.0901	2.1180	1.7932		1.8129	3.2172	2.5002
H5	1.0901	2.1180	1.7932	1.8129		2.5002	3.2172
O6	2.3835	1.2747	2.8657	3.2172	2.5002		2.2612
O7	2.3835	1.2747	2.8657	2.5002	3.2172	2.2612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.493	C1	N2	O7	117.493
N2	C1	H3	107.336	N2	C1	H4	108.019
N2	C1	H5	108.019	H3	C1	H4	110.378
H3	C1	H5	110.378	H4	C1	H5	112.517
O6	N2	O7	124.992

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

using model chemistry: B3LYP/SDD

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	-0.503
2	N	0.182
3	H	0.257
4	H	0.253
5	H	0.253
6	O	-0.220
7	O	-0.220

	x	y	z	Total
	0.030	-4.089	0.000	4.089
CHELPG
AIM
ESP

	x	y	z
x	2.325	-0.065	0.000
y	-0.065	3.740	0.000
z	0.000	0.000	5.251

<r²>	67.063
(<r²>)^1/2	8.189

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

using model chemistry: B3LYP/SDD

States and conformations

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