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	hartrees
Energy at 0K	-245.042696
Energy at 298.15K
HF Energy	-245.042696
Nuclear repulsion energy	125.901128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3064	1.68
2	A'	3099	2973	0.40
3	A'	1485	1424	44.30
4	A'	1466	1406	68.86
5	A'	1408	1350	12.23
6	A'	1141	1095	1.84
7	A'	957	918	15.01
8	A'	683	655	19.43
9	A'	630	604	5.18
10	A"	3226	3095	0.23
11	A"	1699	1630	334.34
12	A"	1465	1405	35.30
13	A"	1114	1069	9.44
14	A"	487	467	0.77
15	A"	21	20	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.313	0.000
N2	-0.009	0.174	0.000
H3	1.044	-1.618	0.000
H4	-0.491	-1.654	0.903
H5	-0.491	-1.654	-0.903
O6	0.000	0.724	-1.078
O7	0.000	0.724	1.078

	C1	N2	H3	H4	H5	O6	O7
C1		1.4868	1.0874	1.0836	1.0836	2.3043	2.3043
N2	1.4868		2.0788	2.0955	2.0955	1.2099	1.2099
H3	1.0874	2.0788		1.7814	1.7814	2.7814	2.7814
H4	1.0836	2.0955	1.7814		1.8068	3.1341	2.4348
H5	1.0836	2.0955	1.7814	1.8068		2.4348	3.1341
O6	2.3043	1.2099	2.7814	3.1341	2.4348		2.1553
O7	2.3043	1.2099	2.7814	2.4348	3.1341	2.1553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.032	C1	N2	O7	117.032
N2	C1	H3	106.680	N2	C1	H4	108.200
N2	C1	H5	108.200	H3	C1	H4	110.278
H3	C1	H5	110.278	H4	C1	H5	112.962
O6	N2	O7	125.919

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.134
2	N	0.346
3	H	0.117
4	H	0.110
5	H	0.110
6	O	-0.275
7	O	-0.275

	x	y	z	Total
	0.036	-3.481	0.000	3.482
CHELPG
AIM
ESP

	x	y	z
x	2.915	-0.027	0.000
y	-0.027	4.350	0.000
z	0.000	0.000	5.134

<r²>	63.253
(<r²>)^1/2	7.953

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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