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	hartrees
Energy at 0K	-244.806697
Energy at 298.15K
HF Energy	-244.806697
Nuclear repulsion energy	123.686422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3097	2.19
2	A'	3013	2994	0.70
3	A'	1402	1393	14.82
4	A'	1371	1363	68.52
5	A'	1327	1319	32.67
6	A'	1077	1070	0.78
7	A'	896	890	14.82
8	A'	638	634	11.94
9	A'	588	585	2.69
10	A"	3148	3129	0.21
11	A"	1575	1565	284.52
12	A"	1386	1377	37.30
13	A"	1057	1051	7.21
14	A"	462	459	0.89
15	A"	22	22	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.333	0.000
N2	-0.010	0.172	0.000
H3	1.061	-1.638	0.000
H4	-0.497	-1.677	0.918
H5	-0.497	-1.677	-0.918
O6	0.000	0.736	-1.099
O7	0.000	0.736	1.099

	C1	N2	H3	H4	H5	O6	O7
C1		1.5050	1.1036	1.0997	1.0997	2.3428	2.3428
N2	1.5050		2.1033	2.1218	2.1218	1.2355	1.2355
H3	1.1036	2.1033		1.8088	1.8088	2.8232	2.8232
H4	1.0997	2.1218	1.8088		1.8365	3.1849	2.4709
H5	1.0997	2.1218	1.8088	1.8365		2.4709	3.1849
O6	2.3428	1.2355	2.8232	3.1849	2.4709		2.1987
O7	2.3428	1.2355	2.8232	2.4709	3.1849	2.1987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.149	C1	N2	O7	117.149
N2	C1	H3	106.455	N2	C1	H4	108.085
N2	C1	H5	108.085	H3	C1	H4	110.354
H3	C1	H5	110.354	H4	C1	H5	113.226
O6	N2	O7	125.684

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.991
2	N	0.668
3	H	-0.098
4	H	-0.174
5	H	-0.174
6	O	-0.607
7	O	-0.607

	x	y	z	Total
	0.031	-3.463	0.000	3.464
CHELPG
AIM
ESP

	x	y	z
x	3.616	-0.043	0.000
y	-0.043	5.558	0.000
z	0.000	0.000	5.943

<r²>	65.314
(<r²>)^1/2	8.082

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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