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	hartrees
Energy at 0K	-244.856674
Energy at 298.15K
HF Energy	-244.856674
Nuclear repulsion energy	124.131814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3079	2.24
2	A'	3009	2988	0.56
3	A'	1423	1413	11.52
4	A'	1365	1355	51.98
5	A'	1333	1324	66.08
6	A'	1085	1078	1.26
7	A'	892	886	21.47
8	A'	639	634	10.85
9	A'	593	589	3.43
10	A"	3131	3109	0.63
11	A"	1575	1564	249.83
12	A"	1409	1400	38.80
13	A"	1062	1055	7.46
14	A"	464	461	0.58
15	A"	6i	6i	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.330	0.000
N2	-0.010	0.176	0.000
H3	1.053	-1.637	0.000
H4	-0.495	-1.675	0.911
H5	-0.495	-1.675	-0.911
O6	0.000	0.733	-1.096
O7	0.000	0.733	1.096

	C1	N2	H3	H4	H5	O6	O7
C1		1.5057	1.0963	1.0925	1.0925	2.3359	2.3359
N2	1.5057		2.1013	2.1188	2.1188	1.2293	1.2293
H3	1.0963	2.1013		1.7958	1.7958	2.8153	2.8153
H4	1.0925	2.1188	1.7958		1.8220	3.1732	2.4650
H5	1.0925	2.1188	1.7958	1.8220		2.4650	3.1732
O6	2.3359	1.2293	2.8153	3.1732	2.4650		2.1915
O7	2.3359	1.2293	2.8153	2.4650	3.1732	2.1915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.950	C1	N2	O7	116.950
N2	C1	H3	106.654	N2	C1	H4	108.218
N2	C1	H5	108.218	H3	C1	H4	110.258
H3	C1	H5	110.258	H4	C1	H5	112.992
O6	N2	O7	126.082

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

using model chemistry: PBEPBEultrafine/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	-0.181
2	N	0.298
3	H	0.128
4	H	0.119
5	H	0.119
6	O	-0.242
7	O	-0.242

	x	y	z	Total
	0.043	-3.283	0.000	3.284
CHELPG
AIM
ESP

	x	y	z
x	3.030	-0.026	0.000
y	-0.026	4.701	0.000
z	0.000	0.000	5.302

<r²>	64.736
(<r²>)^1/2	8.046

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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