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	hartrees
Energy at 0K	-244.869732
Energy at 298.15K	-244.874370
HF Energy	-244.869732
Nuclear repulsion energy	124.200959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3069	2.00
2	A'	3013	2977	0.53
3	A'	1423	1406	11.83
4	A'	1369	1352	48.71
5	A'	1336	1320	67.89
6	A'	1087	1074	1.07
7	A'	894	883	20.27
8	A'	640	632	10.76
9	A'	594	587	3.46
10	A"	3137	3099	0.39
11	A"	1571	1552	268.80
12	A"	1409	1392	40.42
13	A"	1063	1050	7.75
14	A"	464	459	0.67
15	A"	19	19	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	-1.322	0.000
N2	-0.079	0.181	0.000
H3	1.083	-1.577	0.000
H4	-0.455	-1.700	0.909
H5	-0.455	-1.700	-0.909
O6	0.017	0.728	-1.088
O7	0.017	0.728	1.088

	C1	N2	H3	H4	H5	O6	O7
C1		1.5069	1.0956	1.0917	1.0917	2.3205	2.3205
N2	1.5069		2.1077	2.1229	2.1229	1.2207	1.2207
H3	1.0956	2.1077		1.7909	1.7909	2.7620	2.7620
H4	1.0917	2.1229	1.7909		1.8177	3.1782	2.4794
H5	1.0917	2.1229	1.7909	1.8177		2.4794	3.1782
O6	2.3205	1.2207	2.7620	3.1782	2.4794		2.1750
O7	2.3205	1.2207	2.7620	2.4794	3.1782	2.1750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.190	C1	N2	O7	116.190
N2	C1	H3	107.104	N2	C1	H4	108.504
N2	C1	H5	108.504	H3	C1	H4	109.922
H3	C1	H5	109.922	H4	C1	H5	112.708
O6	N2	O7	125.966

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.213
2	N	0.332
3	H	0.131
4	H	0.133
5	H	0.133
6	O	-0.258
7	O	-0.258

	x	y	z	Total
	0.036	-3.373	0.000	3.373
CHELPG
AIM
ESP

	x	y	z
x	3.171	-0.039	0.000
y	-0.039	4.878	0.000
z	0.000	0.000	5.519

<r²>	64.786
(<r²>)^1/2	8.049

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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