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	hartrees
Energy at 0K	-245.038339
Energy at 298.15K
HF Energy	-245.038339
Nuclear repulsion energy	125.652857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3055	1.48
2	A'	3104	2962	0.29
3	A'	1483	1415	22.29
4	A'	1460	1393	86.76
5	A'	1415	1350	20.75
6	A'	1144	1091	1.40
7	A'	954	910	15.27
8	A'	682	651	16.99
9	A'	627	598	5.51
10	A"	3234	3085	0.07
11	A"	1681	1604	356.68
12	A"	1469	1401	39.19
13	A"	1119	1068	10.94
14	A"	490	468	0.66
15	A"	25	24	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.317	0.000
N2	-0.011	0.174	0.000
H3	1.046	-1.619	0.000
H4	-0.491	-1.659	0.904
H5	-0.491	-1.659	-0.904
O6	0.001	0.726	-1.079
O7	0.001	0.726	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4915	1.0883	1.0845	1.0845	2.3109	2.3109
N2	1.4915		2.0820	2.0998	2.0998	1.2120	1.2120
H3	1.0883	2.0820		1.7840	1.7840	2.7856	2.7856
H4	1.0845	2.0998	1.7840		1.8079	3.1409	2.4422
H5	1.0845	2.0998	1.7840	1.8079		2.4422	3.1409
O6	2.3109	1.2120	2.7856	3.1409	2.4422		2.1575
O7	2.3109	1.2120	2.7856	2.4422	3.1409	2.1575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.105	C1	N2	O7	117.105
N2	C1	H3	106.573	N2	C1	H4	108.164
N2	C1	H5	108.164	H3	C1	H4	110.382
H3	C1	H5	110.382	H4	C1	H5	112.924
O6	N2	O7	125.765

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

using model chemistry: mPW1PW91/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	-0.324
2	N	0.182
3	H	0.172
4	H	0.166
5	H	0.166
6	O	-0.181
7	O	-0.181

	x	y	z	Total
	0.038	-3.692	0.000	3.693
CHELPG
AIM
ESP

	x	y	z
x	2.854	-0.054	0.000
y	-0.054	4.252	0.000
z	0.000	0.000	5.330

<r²>	63.638
(<r²>)^1/2	7.977

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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