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	hartrees
Energy at 0K	-244.862994
Energy at 298.15K
HF Energy	-244.862994
Nuclear repulsion energy	124.103441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3065	2.07
2	A'	3009	2975	0.61
3	A'	1422	1406	12.02
4	A'	1364	1349	33.83
5	A'	1332	1317	72.35
6	A'	1085	1073	0.73
7	A'	891	881	16.41
8	A'	637	630	10.26
9	A'	592	585	3.08
10	A"	3130	3095	0.18
11	A"	1552	1535	282.84
12	A"	1409	1393	46.62
13	A"	1063	1051	8.72
14	A"	463	458	0.85
15	A"	23	22	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.330	0.000
N2	-0.010	0.174	0.000
H3	1.054	-1.634	0.000
H4	-0.494	-1.675	0.911
H5	-0.494	-1.675	-0.911
O6	0.000	0.734	-1.095
O7	0.000	0.734	1.095

	C1	N2	H3	H4	H5	O6	O7
C1		1.5046	1.0964	1.0924	1.0924	2.3370	2.3370
N2	1.5046		2.0978	2.1179	2.1179	1.2303	1.2303
H3	1.0964	2.0978		1.7962	1.7962	2.8138	2.8138
H4	1.0924	2.1179	1.7962		1.8228	3.1743	2.4662
H5	1.0924	2.1179	1.7962	1.8228		2.4662	3.1743
O6	2.3370	1.2303	2.8138	3.1743	2.4662		2.1910
O7	2.3370	1.2303	2.8138	2.4662	3.1743	2.1910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.061	C1	N2	O7	117.061
N2	C1	H3	106.462	N2	C1	H4	108.222
N2	C1	H5	108.222	H3	C1	H4	110.295
H3	C1	H5	110.295	H4	C1	H5	113.083
O6	N2	O7	125.860

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.627
2	N	0.829
3	H	0.243
4	H	0.312
5	H	0.312
6	O	-0.534
7	O	-0.534

	x	y	z	Total
	0.029	-3.428	0.000	3.428
CHELPG
AIM
ESP

	x	y	z
x	3.658	-0.039	0.000
y	-0.039	5.580	0.000
z	0.000	0.000	5.936

<r²>	64.979
(<r²>)^1/2	8.061

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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