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	hartrees
Energy at 0K	-244.795091
Energy at 298.15K
HF Energy	-244.556895
Nuclear repulsion energy	124.285713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3234	1.89
2	A'	3130	3130	1.32
3	A'	1514	1514	10.07
4	A'	1441	1441	2.58
5	A'	1416	1416	79.08
6	A'	1154	1154	0.78
7	A'	929	929	7.92
8	A'	664	664	24.68
9	A'	602	602	5.28
10	A"	3263	3263	0.53
11	A"	1667	1667	181.97
12	A"	1502	1502	33.39
13	A"	1127	1127	7.89
14	A"	479	479	0.52
15	A"	32	32	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.322	0.000
N2	-0.012	0.170	0.000
H3	1.045	-1.630	0.000
H4	-0.495	-1.661	0.903
H5	-0.495	-1.661	-0.903
O6	0.001	0.731	-1.099
O7	0.001	0.731	1.099

	C1	N2	H3	H4	H5	O6	O7
C1		1.4927	1.0881	1.0847	1.0847	2.3287	2.3287
N2	1.4927		2.0880	2.0978	2.0978	1.2335	1.2335
H3	1.0881	2.0880		1.7854	1.7854	2.8054	2.8054
H4	1.0847	2.0978	1.7854		1.8065	3.1581	2.4503
H5	1.0847	2.0978	1.7854	1.8065		2.4503	3.1581
O6	2.3287	1.2335	2.8054	3.1581	2.4503		2.1972
O7	2.3287	1.2335	2.8054	2.4503	3.1581	2.1972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.026	C1	N2	O7	117.026
N2	C1	H3	106.964	N2	C1	H4	107.920
N2	C1	H5	107.920	H3	C1	H4	110.515
H3	C1	H5	110.515	H4	C1	H5	112.768
O6	N2	O7	125.915

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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	-0.198
2	N	0.411
3	H	0.173
4	H	0.164
5	H	0.164
6	O	-0.357
7	O	-0.357

	x	y	z	Total
	0.043	-3.458	0.000	3.458
CHELPG
AIM
ESP

	x	y	z
x	2.522	-0.023	0.000
y	-0.023	3.818	0.000
z	0.000	0.000	4.809

<r²>	64.374
(<r²>)^1/2	8.023

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

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