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	hartrees
Energy at 0K	-231.569110
Energy at 298.15K
HF Energy	-230.632013
Nuclear repulsion energy	209.147063

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	3263	3109	7.31	294.72	0.03	0.06
2	A₁	3165	3015	23.15	150.83	0.11	0.20
3	A₁	1592	1516	0.14	23.04	0.01	0.02
4	A₁	1182	1126	4.19	26.13	0.12	0.22
5	A₁	1044	995	2.42	6.42	0.75	0.85
6	A₁	967	921	6.87	9.20	0.22	0.37
7	A₁	876	835	2.09	4.99	0.73	0.84
8	A₁	827	788	77.96	6.30	0.03	0.05
9	A₁	402	383	4.81	6.93	0.57	0.73
10	A₂	3229	3077	0.00	152.90	0.75	0.86
11	A₂	1300	1239	0.00	3.84	0.75	0.86
12	A₂	1212	1155	0.00	10.06	0.75	0.86
13	A₂	975	929	0.00	0.58	0.75	0.86
14	A₂	882	840	0.00	0.89	0.75	0.86
15	A₂	772	735	0.00	1.98	0.75	0.86
16	A₂	305	290	0.00	1.67	0.75	0.86
17	B₁	3261	3107	35.28	60.09	0.75	0.86
18	B₁	1568	1494	9.15	0.69	0.75	0.86
19	B₁	1223	1165	2.24	1.43	0.75	0.86
20	B₁	1118	1065	0.45	0.02	0.75	0.86
21	B₁	1026	977	0.10	6.55	0.75	0.86
22	B₁	737	702	50.17	2.74	0.75	0.86
23	B₂	3231	3078	18.77	43.03	0.75	0.86
24	B₂	3157	3008	11.04	108.01	0.75	0.86
25	B₂	1313	1251	33.56	0.02	0.75	0.86
26	B₂	1169	1114	6.79	0.27	0.75	0.86
27	B₂	932	888	7.07	0.07	0.75	0.86
28	B₂	903	860	6.87	0.88	0.75	0.86
29	B₂	830	791	6.27	0.33	0.75	0.86
30	B₂	476	453	4.26	3.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.523
C2	0.000	-0.787	0.523
H3	0.000	1.345	1.457
H4	0.000	-1.345	1.457
C5	-1.295	0.672	-0.265
C6	1.295	0.672	-0.265
C7	1.295	-0.672	-0.265
C8	-1.295	-0.672	-0.265
H9	-1.937	1.421	-0.709
H10	1.937	1.421	-0.709
H11	1.937	-1.421	-0.709
H12	-1.937	-1.421	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5740	1.0879	2.3276	1.5207	1.5207	2.1045	2.1045	2.3818	2.3818	3.1853	3.1853
C2	1.5740		2.3276	1.0879	2.1045	2.1045	1.5207	1.5207	3.1853	3.1853	2.3818	2.3818
H3	1.0879	2.3276		2.6901	2.2575	2.2575	2.9519	2.9519	2.9072	2.9072	4.0120	4.0120
H4	2.3276	1.0879	2.6901		2.9519	2.9519	2.2575	2.2575	4.0120	4.0120	2.9072	2.9072
C5	1.5207	2.1045	2.2575	2.9519		2.5906	2.9188	1.3447	1.0814	3.3474	3.8763	2.2340
C6	1.5207	2.1045	2.2575	2.9519	2.5906		1.3447	2.9188	3.3474	1.0814	2.2340	3.8763
C7	2.1045	1.5207	2.9519	2.2575	2.9188	1.3447		2.5906	3.8763	2.2340	1.0814	3.3474
C8	2.1045	1.5207	2.9519	2.2575	1.3447	2.9188	2.5906		2.2340	3.8763	3.3474	1.0814
H9	2.3818	3.1853	2.9072	4.0120	1.0814	3.3474	3.8763	2.2340		3.8738	4.8043	2.8417
H10	2.3818	3.1853	2.9072	4.0120	3.3474	1.0814	2.2340	3.8763	3.8738		2.8417	4.8043
H11	3.1853	2.3818	4.0120	2.9072	3.8763	2.2340	1.0814	3.3474	4.8043	2.8417		3.8738
H12	3.1853	2.3818	4.0120	2.9072	2.2340	3.8763	3.3474	1.0814	2.8417	4.8043	3.8738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.860	C1	C2	H7	85.676
C1	C2	H8	85.676	C1	C5	H8	94.324
C1	C5	H9	131.779	C1	C6	H7	94.324
C1	C6	H10	131.779	C2	C1	C3	120.860
C2	C1	C5	85.676	C2	C1	C6	85.676
C2	H7	C6	94.324	C2	H7	H11	131.779
C2	H8	C5	94.324	C2	H8	H12	131.779
C3	C1	C5	118.929	C3	C1	C6	118.929
C4	C2	H7	118.929	C4	C2	H8	118.929
C5	C1	C6	116.810	C5	H8	H12	133.800
C6	H7	H11	133.800	H7	C6	H10	133.800
H8	C5	H9	133.800

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

using model chemistry: MP2=FULL/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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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/TZVP

States and conformations

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