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	hartrees
Energy at 0K	-243.378805
Energy at 298.15K
HF Energy	-243.378805
Nuclear repulsion energy	120.098783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3096	2.10
2	A'	3027	2999	0.18
3	A'	1488	1474	15.92
4	A'	1361	1348	2.78
5	A'	1157	1146	98.00
6	A'	1081	1071	1.61
7	A'	802	795	9.24
8	A'	578	573	11.92
9	A'	518	514	2.82
10	A"	3159	3130	0.51
11	A"	1489	1475	1.48
12	A"	1349	1336	101.84
13	A"	1033	1024	9.85
14	A"	413	409	0.18
15	A"	20i	20i	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.352	0.000
N2	-0.016	0.173	0.000
H3	1.059	-1.659	0.000
H4	-0.503	-1.680	0.915
H5	-0.503	-1.680	-0.915
O6	0.003	0.745	-1.157
O7	0.003	0.745	1.157

	C1	N2	H3	H4	H5	O6	O7
C1		1.5247	1.1006	1.0959	1.0959	2.3948	2.3948
N2	1.5247		2.1241	2.1234	2.1234	1.2909	1.2909
H3	1.1006	2.1241		1.8109	1.8109	2.8698	2.8698
H4	1.0959	2.1234	1.8109		1.8300	3.2296	2.4891
H5	1.0959	2.1234	1.8109	1.8300		2.4891	3.2296
O6	2.3948	1.2909	2.8698	3.2296	2.4891		2.3140
O7	2.3948	1.2909	2.8698	2.4891	3.2296	2.3140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.294	C1	N2	O7	116.294
N2	C1	H3	106.906	N2	C1	H4	107.109
N2	C1	H5	107.109	H3	C1	H4	111.066
H3	C1	H5	111.066	H4	C1	H5	113.220
O6	N2	O7	127.357

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.445
2	N	0.206
3	H	0.267
4	H	0.254
5	H	0.254
6	O	-0.269
7	O	-0.269

	x	y	z	Total
	0.078	-3.268	0.000	3.268
CHELPG
AIM
ESP

	x	y	z
x	2.092	-0.009	0.000
y	-0.009	3.585	0.000
z	0.000	0.000	4.577

<r²>	67.494
(<r²>)^1/2	8.215

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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