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	hartrees
Energy at 0K	-244.767044
Energy at 298.15K
HF Energy	-244.767044
Nuclear repulsion energy	125.586602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3091	0.92
2	A'	3102	2983	0.26
3	A'	1495	1437	113.22
4	A'	1443	1388	20.40
5	A'	1378	1325	7.33
6	A'	1121	1078	2.73
7	A'	966	929	18.23
8	A'	689	662	21.05
9	A'	626	602	5.37
10	A"	3247	3122	0.00
11	A"	1749	1681	289.67
12	A"	1433	1377	30.38
13	A"	1096	1053	6.51
14	A"	488	469	0.47
15	A"	26	25	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.312	0.000
N2	-0.011	0.175	0.000
H3	1.055	-1.620	0.000
H4	-0.495	-1.658	0.912
H5	-0.495	-1.658	-0.912
O6	0.001	0.724	-1.081
O7	0.001	0.724	1.081

	C1	N2	H3	H4	H5	O6	O7
C1		1.4876	1.0979	1.0941	1.0941	2.3055	2.3055
N2	1.4876		2.0879	2.1042	2.1042	1.2125	1.2125
H3	1.0979	2.0879		1.7982	1.7982	2.7882	2.7882
H4	1.0941	2.1042	1.7982		1.8244	3.1454	2.4389
H5	1.0941	2.1042	1.7982	1.8244		2.4389	3.1454
O6	2.3055	1.2125	2.7882	3.1454	2.4389		2.1625
O7	2.3055	1.2125	2.7882	2.4389	3.1454	2.1625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.896	C1	N2	O7	116.896
N2	C1	H3	106.736	N2	C1	H4	108.213
N2	C1	H5	108.213	H3	C1	H4	110.235
H3	C1	H5	110.235	H4	C1	H5	112.974
O6	N2	O7	126.182

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

using model chemistry: PBE1PBE/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	0.033
2	N	0.218
3	H	0.100
4	H	0.082
5	H	0.082
6	O	-0.258
7	O	-0.258

	x	y	z	Total
	0.064	-3.405	0.000	3.406
CHELPG
AIM
ESP

	x	y	z
x	2.452	-0.012	0.000
y	-0.012	3.848	0.000
z	0.000	0.000	4.714

<r²>	63.360
(<r²>)^1/2	7.960

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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