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	hartrees
Energy at 0K	-244.854922
Energy at 298.15K
HF Energy	-244.854922
Nuclear repulsion energy	123.884911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3075	1.95
2	A'	3014	2981	0.39
3	A'	1427	1411	13.74
4	A'	1365	1350	16.26
5	A'	1333	1318	105.83
6	A'	1090	1077	0.90
7	A'	890	880	21.20
8	A'	639	632	8.65
9	A'	592	586	3.56
10	A"	3139	3104	0.30
11	A"	1554	1537	265.12
12	A"	1413	1398	46.15
13	A"	1067	1055	8.73
14	A"	468	462	0.53
15	A"	26	26	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.334	0.000
N2	-0.011	0.176	0.000
H3	1.055	-1.638	0.000
H4	-0.495	-1.680	0.911
H5	-0.495	-1.680	-0.911
O6	0.001	0.736	-1.097
O7	0.001	0.736	1.097

	C1	N2	H3	H4	H5	O6	O7
C1		1.5101	1.0971	1.0934	1.0934	2.3426	2.3426
N2	1.5101		2.1037	2.1231	2.1231	1.2316	1.2316
H3	1.0971	2.1037		1.7985	1.7985	2.8191	2.8191
H4	1.0934	2.1231	1.7985		1.8229	3.1801	2.4726
H5	1.0934	2.1231	1.7985	1.8229		2.4726	3.1801
O6	2.3426	1.2316	2.8191	3.1801	2.4726		2.1939
O7	2.3426	1.2316	2.8191	2.4726	3.1801	2.1939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.031	C1	N2	O7	117.031
N2	C1	H3	106.506	N2	C1	H4	108.203
N2	C1	H5	108.203	H3	C1	H4	110.372
H3	C1	H5	110.372	H4	C1	H5	112.929
O6	N2	O7	125.913

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

using model chemistry: PBEPBE/TZVP

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	-0.336
2	N	0.108
3	H	0.175
4	H	0.167
5	H	0.167
6	O	-0.141
7	O	-0.141

	x	y	z	Total
	0.044	-3.507	0.000	3.507
CHELPG
AIM
ESP

	x	y	z
x	2.991	-0.057	0.000
y	-0.057	4.640	0.000
z	0.000	0.000	5.525

<r²>	65.139
(<r²>)^1/2	8.071

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

using model chemistry: PBEPBE/TZVP

States and conformations

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