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	hartrees
Energy at 0K	-241.477327
Energy at 298.15K
HF Energy	-241.477327
Nuclear repulsion energy	116.316334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3137	0.39
2	A'	3238	2958	6.58
3	A'	1572	1436	7.44
4	A'	1414	1291	0.02
5	A'	1228	1121	58.92
6	A'	1041	951	0.46
7	A'	800	731	30.96
8	A'	522	477	3.86
9	A'	477	436	0.10
10	A"	3447	3149	0.85
11	A"	1596	1458	1.44
12	A"	1559	1424	30.89
13	A"	1036	946	0.03
14	A"	387	354	0.28
15	A"	10i	9i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.420	0.000
N2	-0.004	0.188	0.000
H3	1.058	-1.753	0.000
H4	-0.520	-1.759	0.917
H5	-0.520	-1.759	-0.917
O6	0.001	0.780	-1.184
O7	0.001	0.780	1.184

	C1	N2	H3	H4	H5	O6	O7
C1		1.6081	1.1085	1.1073	1.1073	2.4988	2.4988
N2	1.6081		2.2127	2.2124	2.2124	1.3242	1.3242
H3	1.1085	2.2127		1.8246	1.8246	2.9898	2.9898
H4	1.1073	2.2124	1.8246		1.8343	3.3363	2.6050
H5	1.1073	2.2124	1.8246	1.8343		2.6050	3.3363
O6	2.4988	1.3242	2.9898	3.3363	2.6050		2.3687
O7	2.4988	1.3242	2.9898	2.6050	3.3363	2.3687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.568	C1	N2	O7	116.568
N2	C1	H3	107.658	N2	C1	H4	107.700
N2	C1	H5	107.700	H3	C1	H4	110.867
H3	C1	H5	110.867	H4	C1	H5	111.853
O6	N2	O7	126.861

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

using model chemistry: PBEPBE/STO-3G

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	-0.174
2	N	0.067
3	H	0.108
4	H	0.109
5	H	0.109
6	O	-0.109
7	O	-0.109

	x	y	z	Total
	0.018	-2.225	0.000	2.225
CHELPG
AIM
ESP

	x	y	z
x	1.161	-0.011	0.000
y	-0.011	2.634	0.000
z	0.000	0.000	3.074

<r²>	70.121
(<r²>)^1/2	8.374

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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