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	hartrees
Energy at 0K	-231.717713
Energy at 298.15K
HF Energy	-230.647566
Nuclear repulsion energy	209.573593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3254	3254	6.22	302.80	0.03	0.06
2	A₁	3170	3170	18.51	147.73	0.11	0.20
3	A₁	1586	1586	0.11	25.67	0.01	0.02
4	A₁	1179	1179	4.40	27.68	0.11	0.19
5	A₁	1037	1037	2.38	6.09	0.73	0.84
6	A₁	967	967	4.60	9.86	0.22	0.37
7	A₁	881	881	1.88	4.29	0.69	0.82
8	A₁	829	829	73.51	5.38	0.01	0.03
9	A₁	390	390	4.39	5.98	0.56	0.72
10	A₂	3222	3222	0.00	150.23	0.75	0.86
11	A₂	1299	1299	0.00	4.63	0.75	0.86
12	A₂	1201	1201	0.00	9.68	0.75	0.86
13	A₂	979	979	0.00	0.20	0.75	0.86
14	A₂	948	948	0.00	1.08	0.75	0.86
15	A₂	782	782	0.00	1.80	0.75	0.86
16	A₂	330	330	0.00	1.34	0.75	0.86
17	B₁	3252	3252	31.10	59.79	0.75	0.86
18	B₁	1562	1562	9.37	0.76	0.75	0.86
19	B₁	1214	1214	2.36	1.07	0.75	0.86
20	B₁	1113	1113	0.31	0.06	0.75	0.86
21	B₁	1023	1023	0.05	6.27	0.75	0.86
22	B₁	735	735	47.92	2.12	0.75	0.86
23	B₂	3223	3223	16.78	40.98	0.75	0.86
24	B₂	3161	3161	8.78	107.21	0.75	0.86
25	B₂	1308	1308	34.53	0.01	0.75	0.86
26	B₂	1159	1159	6.96	0.24	0.75	0.86
27	B₂	975	975	2.35	0.42	0.75	0.86
28	B₂	926	926	10.25	0.18	0.75	0.86
29	B₂	846	846	8.90	0.54	0.75	0.86
30	B₂	483	483	4.42	2.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.525
C2	0.000	-0.785	0.525
H3	0.000	1.339	1.457
H4	0.000	-1.339	1.457
C5	-1.291	0.672	-0.265
C6	1.291	0.672	-0.265
C7	1.291	-0.672	-0.265
C8	-1.291	-0.672	-0.265
H9	-1.930	1.416	-0.714
H10	1.930	1.416	-0.714
H11	1.930	-1.416	-0.714
H12	-1.930	-1.416	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5700	1.0843	2.3193	1.5178	1.5178	2.1009	2.1009	2.3785	2.3785	3.1787	3.1787
C2	1.5700		2.3193	1.0843	2.1009	2.1009	1.5178	1.5178	3.1787	3.1787	2.3785	2.3785
H3	1.0843	2.3193		2.6774	2.2534	2.2534	2.9455	2.9455	2.9059	2.9059	4.0034	4.0034
H4	2.3193	1.0843	2.6774		2.9455	2.9455	2.2534	2.2534	4.0034	4.0034	2.9059	2.9059
C5	1.5178	2.1009	2.2534	2.9455		2.5821	2.9109	1.3438	1.0786	3.3359	3.8645	2.2292
C6	1.5178	2.1009	2.2534	2.9455	2.5821		1.3438	2.9109	3.3359	1.0786	2.2292	3.8645
C7	2.1009	1.5178	2.9455	2.2534	2.9109	1.3438		2.5821	3.8645	2.2292	1.0786	3.3359
C8	2.1009	1.5178	2.9455	2.2534	1.3438	2.9109	2.5821		2.2292	3.8645	3.3359	1.0786
H9	2.3785	3.1787	2.9059	4.0034	1.0786	3.3359	3.8645	2.2292		3.8593	4.7871	2.8323
H10	2.3785	3.1787	2.9059	4.0034	3.3359	1.0786	2.2292	3.8645	3.8593		2.8323	4.7871
H11	3.1787	2.3785	4.0034	2.9059	3.8645	2.2292	1.0786	3.3359	4.7871	2.8323		3.8593
H12	3.1787	2.3785	4.0034	2.9059	2.2292	3.8645	3.3359	1.0786	2.8323	4.7871	3.8593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.708	C1	C2	H7	85.727
C1	C2	H8	85.727	C1	C5	H8	94.273
C1	C5	H9	131.983	C1	C6	H7	94.273
C1	C6	H10	131.983	C2	C1	C3	120.708
C2	C1	C5	85.727	C2	C1	C6	85.727
C2	H7	C6	94.273	C2	H7	H11	131.983
C2	H8	C5	94.273	C2	H8	H12	131.983
C3	C1	C5	119.052	C3	C1	C6	119.052
C4	C2	H7	119.052	C4	C2	H8	119.052
C5	C1	C6	116.550	C5	H8	H12	133.631
C6	H7	H11	133.631	H7	C6	H10	133.631
H8	C5	H9	133.631

All results from a given calculation for C₆H₆ (Dewar Benzene)

using model chemistry: MP2=FULL/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: MP2=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Dewar Benzene)