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	hartrees
Energy at 0K	-244.855415
Energy at 298.15K
HF Energy	-244.576066
Nuclear repulsion energy	124.853614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3216	1.45
2	A'	3115	3115	1.11
3	A'	1494	1494	9.66
4	A'	1431	1431	17.10
5	A'	1414	1414	62.06
6	A'	1151	1151	0.95
7	A'	933	933	8.33
8	A'	670	670	22.00
9	A'	613	613	4.48
10	A"	3244	3244	0.28
11	A"	1665	1665	198.72
12	A"	1483	1483	33.59
13	A"	1121	1121	7.46
14	A"	478	478	0.59
15	A"	3	3	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.318	0.000
N2	-0.010	0.172	0.000
H3	1.045	-1.627	0.000
H4	-0.494	-1.658	0.904
H5	-0.494	-1.658	-0.904
O6	0.001	0.728	-1.092
O7	0.001	0.728	1.092

	C1	N2	H3	H4	H5	O6	O7
C1		1.4908	1.0887	1.0853	1.0853	2.3191	2.3191
N2	1.4908		2.0861	2.0980	2.0980	1.2248	1.2248
H3	1.0887	2.0861		1.7851	1.7851	2.7979	2.7979
H4	1.0853	2.0980	1.7851		1.8088	3.1495	2.4434
H5	1.0853	2.0980	1.7851	1.8088		2.4434	3.1495
O6	2.3191	1.2248	2.7979	3.1495	2.4434		2.1833
O7	2.3191	1.2248	2.7979	2.4434	3.1495	2.1833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.957	C1	N2	O7	116.957
N2	C1	H3	106.905	N2	C1	H4	108.020
N2	C1	H5	108.020	H3	C1	H4	110.387
H3	C1	H5	110.387	H4	C1	H5	112.884
O6	N2	O7	126.065

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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	-0.328
2	N	0.545
3	H	0.186
4	H	0.181
5	H	0.181
6	O	-0.382
7	O	-0.382

	x	y	z	Total
	0.037	-3.323	0.000	3.324
CHELPG
AIM
ESP

	x	y	z
x	2.823	-0.023	0.000
y	-0.023	4.126	0.000
z	0.000	0.000	4.837

<r²>	63.858
(<r²>)^1/2	7.991

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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