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	hartrees
Energy at 0K	-244.962315
Energy at 298.15K
HF Energy	-244.962315
Nuclear repulsion energy	125.055485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3079	1.96
2	A'	3087	2978	0.76
3	A'	1467	1415	67.20
4	A'	1443	1392	32.08
5	A'	1386	1337	11.86
6	A'	1123	1083	1.19
7	A'	945	911	11.15
8	A'	670	647	18.47
9	A'	617	595	3.97
10	A"	3225	3111	0.14
11	A"	1674	1615	340.84
12	A"	1435	1384	35.13
13	A"	1099	1061	8.70
14	A"	480	463	1.05
15	A"	32	31	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.320	0.000
N2	-0.010	0.172	0.000
H3	1.053	-1.624	0.000
H4	-0.495	-1.662	0.912
H5	-0.495	-1.662	-0.912
O6	0.000	0.729	-1.085
O7	0.000	0.729	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.4917	1.0961	1.0922	1.0922	2.3188	2.3188
N2	1.4917		2.0870	2.1045	2.1045	1.2199	1.2199
H3	1.0961	2.0870		1.7967	1.7967	2.7974	2.7974
H4	1.0922	2.1045	1.7967		1.8232	3.1544	2.4482
H5	1.0922	2.1045	1.7967	1.8232		2.4482	3.1544
O6	2.3188	1.2199	2.7974	3.1544	2.4482		2.1699
O7	2.3188	1.2199	2.7974	2.4482	3.1544	2.1699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.197	C1	N2	O7	117.197
N2	C1	H3	106.503	N2	C1	H4	108.075
N2	C1	H5	108.075	H3	C1	H4	110.378
H3	C1	H5	110.378	H4	C1	H5	113.157
O6	N2	O7	125.589

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.880
2	N	0.671
3	H	-0.049
4	H	-0.124
5	H	-0.124
6	O	-0.627
7	O	-0.627

	x	y	z	Total
	0.027	-3.586	0.000	3.586
CHELPG
AIM
ESP

	x	y	z
x	3.447	-0.038	0.000
y	-0.038	5.118	0.000
z	0.000	0.000	5.675

<r²>	64.079
(<r²>)^1/2	8.005

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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