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	hartrees
Energy at 0K	-49.220864
Energy at 298.15K
HF Energy	-49.220864
Nuclear repulsion energy	69.683396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3196	6.19
2	A'	3095	3095	4.02
3	A'	1495	1495	13.21
4	A'	1461	1461	83.57
5	A'	1426	1426	4.54
6	A'	1142	1142	1.07
7	A'	940	940	5.79
8	A'	658	658	28.05
9	A'	600	600	6.30
10	A"	3226	3226	2.99
11	A"	1674	1674	329.48
12	A"	1480	1480	39.00
13	A"	1120	1120	14.39
14	A"	476	476	0.99
15	A"	52i	52i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.332	0.000
N2	-0.011	0.171	0.000
H3	1.050	-1.635	0.000
H4	-0.495	-1.672	0.908
H5	-0.495	-1.672	-0.908
O6	0.001	0.736	-1.095
O7	0.001	0.736	1.095

	C1	N2	H3	H4	H5	O6	O7
C1		1.5031	1.0923	1.0887	1.0887	2.3393	2.3393
N2	1.5031		2.0955	2.1109	2.1109	1.2319	1.2319
H3	1.0923	2.0955		1.7923	1.7923	2.8144	2.8144
H4	1.0887	2.1109	1.7923		1.8150	3.1707	2.4654
H5	1.0887	2.1109	1.7923	1.8150		2.4654	3.1707
O6	2.3393	1.2319	2.8144	3.1707	2.4654		2.1902
O7	2.3393	1.2319	2.8144	2.4654	3.1707	2.1902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.248	C1	N2	O7	117.248
N2	C1	H3	106.606	N2	C1	H4	108.002
N2	C1	H5	108.002	H3	C1	H4	110.518
H3	C1	H5	110.518	H4	C1	H5	112.929
O6	N2	O7	125.477

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.517
2	N	0.439
3	H	0.231
4	H	0.228
5	H	0.228
6	O	-0.304
7	O	-0.304

	x	y	z	Total
	0.027	-3.721	0.000	3.721
CHELPG
AIM
ESP

	x	y	z
x	2.800	-0.053	0.000
y	-0.053	4.149	0.000
z	0.000	0.000	5.364

<r²>	54.063
(<r²>)^1/2	7.353

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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