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	hartrees
Energy at 0K	-244.763614
Energy at 298.15K
HF Energy	-244.763614
Nuclear repulsion energy	125.294061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3071	1.33
2	A'	3110	2971	0.49
3	A'	1494	1427	68.09
4	A'	1472	1406	38.89
5	A'	1413	1349	13.42
6	A'	1140	1089	1.49
7	A'	957	914	10.85
8	A'	679	649	19.46
9	A'	622	594	4.52
10	A"	3247	3102	0.00
11	A"	1716	1639	368.58
12	A"	1465	1400	37.38
13	A"	1116	1067	9.03
14	A"	488	466	0.86
15	A"	35	33	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.316	0.000
N2	-0.011	0.171	0.000
H3	1.049	-1.620	0.000
H4	-0.493	-1.659	0.907
H5	-0.493	-1.659	-0.907
O6	0.000	0.727	-1.084
O7	0.000	0.727	1.084

	C1	N2	H3	H4	H5	O6	O7
C1		1.4871	1.0917	1.0880	1.0880	2.3131	2.3131
N2	1.4871		2.0810	2.0987	2.0987	1.2186	1.2186
H3	1.0917	2.0810		1.7891	1.7891	2.7900	2.7900
H4	1.0880	2.0987	1.7891		1.8142	3.1469	2.4432
H5	1.0880	2.0987	1.7891	1.8142		2.4432	3.1469
O6	2.3131	1.2186	2.7900	3.1469	2.4432		2.1683
O7	2.3131	1.2186	2.7900	2.4432	3.1469	2.1683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.156	C1	N2	O7	117.156
N2	C1	H3	106.594	N2	C1	H4	108.176
N2	C1	H5	108.176	H3	C1	H4	110.335
H3	C1	H5	110.335	H4	C1	H5	112.973
O6	N2	O7	125.666

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.425
2	N	0.100
3	H	0.214
4	H	0.211
5	H	0.211
6	O	-0.155
7	O	-0.155

	x	y	z	Total
	0.031	-3.761	0.000	3.762
CHELPG
AIM
ESP

	x	y	z
x	3.032	-0.051	0.000
y	-0.051	4.529	0.000
z	0.000	0.000	5.487

<r²>	63.961
(<r²>)^1/2	7.998

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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