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	hartrees
Energy at 0K	-245.055170
Energy at 298.15K
HF Energy	-245.055170
Nuclear repulsion energy	125.953584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3198	1.56
2	A'	3102	3102	0.38
3	A'	1485	1485	48.45
4	A'	1467	1467	62.06
5	A'	1410	1410	13.02
6	A'	1142	1142	1.63
7	A'	959	959	14.18
8	A'	683	683	19.11
9	A'	631	631	5.18
10	A"	3230	3230	0.12
11	A"	1693	1693	353.52
12	A"	1464	1464	36.48
13	A"	1115	1115	9.84
14	A"	487	487	0.85
15	A"	26	26	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.313	0.000
N2	-0.010	0.174	0.000
H3	1.044	-1.616	0.000
H4	-0.490	-1.655	0.904
H5	-0.490	-1.655	-0.904
O6	0.000	0.724	-1.077
O7	0.000	0.724	1.077

	C1	N2	H3	H4	H5	O6	O7
C1		1.4862	1.0875	1.0836	1.0836	2.3037	2.3037
N2	1.4862		2.0773	2.0955	2.0955	1.2093	1.2093
H3	1.0875	2.0773		1.7814	1.7814	2.7797	2.7797
H4	1.0836	2.0955	1.7814		1.8070	3.1339	2.4352
H5	1.0836	2.0955	1.7814	1.8070		2.4352	3.1339
O6	2.3037	1.2093	2.7797	3.1339	2.4352		2.1535
O7	2.3037	1.2093	2.7797	2.4352	3.1339	2.1535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.070	C1	N2	O7	117.070
N2	C1	H3	106.598	N2	C1	H4	108.235
N2	C1	H5	108.235	H3	C1	H4	110.272
H3	C1	H5	110.272	H4	C1	H5	112.983
O6	N2	O7	125.843

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.185
2	N	0.403
3	H	0.126
4	H	0.131
5	H	0.131
6	O	-0.303
7	O	-0.303

	x	y	z	Total
	0.031	-3.546	0.000	3.546
CHELPG
AIM
ESP

	x	y	z
x	3.038	-0.037	0.000
y	-0.037	4.506	0.000
z	0.000	0.000	5.319

<r²>	63.299
(<r²>)^1/2	7.956

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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