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	hartrees
Energy at 0K	-231.429114
Energy at 298.15K
HF Energy	-230.582330
Nuclear repulsion energy	207.249020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3082	5.89
2	A₁	3175	2986	32.35
3	A₁	1654	1556	0.08
4	A₁	1201	1130	3.88
5	A₁	1052	989	1.09
6	A₁	969	911	7.18
7	A₁	878	826	0.03
8	A₁	821	772	69.13
9	A₁	391	368	3.89
10	A₂	3243	3050	0.00
11	A₂	1323	1244	0.00
12	A₂	1208	1136	0.00
13	A₂	972	914	0.00
14	A₂	929	873	0.00
15	A₂	794	747	0.00
16	A₂	326	306	0.00
17	B₁	3275	3080	33.71
18	B₁	1628	1531	6.07
19	B₁	1243	1169	4.06
20	B₁	1111	1045	0.03
21	B₁	1018	958	0.25
22	B₁	727	683	38.84
23	B₂	3245	3051	19.88
24	B₂	3167	2978	15.44
25	B₂	1314	1236	33.88
26	B₂	1171	1101	4.66
27	B₂	960	903	5.64
28	B₂	933	878	3.39
29	B₂	847	797	8.81
30	B₂	497	467	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.791	0.530
C2	0.000	-0.791	0.530
H3	0.000	1.360	1.470
H4	0.000	-1.360	1.470
C5	-1.309	0.676	-0.268
C6	1.309	0.676	-0.268
C7	1.309	-0.676	-0.268
C8	-1.309	-0.676	-0.268
H9	-1.960	1.429	-0.720
H10	1.960	1.429	-0.720
H11	1.960	-1.429	-0.720
H12	-1.960	-1.429	-0.720

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5815	1.0990	2.3475	1.5377	1.5377	2.1221	2.1221	2.4110	2.4110	3.2143	3.2143
C2	1.5815		2.3475	1.0990	2.1221	2.1221	1.5377	1.5377	3.2143	3.2143	2.4110	2.4110
H3	1.0990	2.3475		2.7208	2.2810	2.2810	2.9803	2.9803	2.9401	2.9401	4.0520	4.0520
H4	2.3475	1.0990	2.7208		2.9803	2.9803	2.2810	2.2810	4.0520	4.0520	2.9401	2.9401
C5	1.5377	2.1221	2.2810	2.9803		2.6189	2.9475	1.3523	1.0929	3.3854	3.9147	2.2491
C6	1.5377	2.1221	2.2810	2.9803	2.6189		1.3523	2.9475	3.3854	1.0929	2.2491	3.9147
C7	2.1221	1.5377	2.9803	2.2810	2.9475	1.3523		2.6189	3.9147	2.2491	1.0929	3.3854
C8	2.1221	1.5377	2.9803	2.2810	1.3523	2.9475	2.6189		2.2491	3.9147	3.3854	1.0929
H9	2.4110	3.2143	2.9401	4.0520	1.0929	3.3854	3.9147	2.2491		3.9201	4.8511	2.8576
H10	2.4110	3.2143	2.9401	4.0520	3.3854	1.0929	2.2491	3.9147	3.9201		2.8576	4.8511
H11	3.2143	2.4110	4.0520	2.9401	3.9147	2.2491	1.0929	3.3854	4.8511	2.8576		3.9201
H12	3.2143	2.4110	4.0520	2.9401	2.2491	3.9147	3.3854	1.0929	2.8576	4.8511	3.9201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.222	C1	C2	H7	85.726
C1	C2	H8	85.726	C1	C5	H8	94.274
C1	C5	H9	132.101	C1	C6	H7	94.274
C1	C6	H10	132.101	C2	C1	C3	121.222
C2	C1	C5	85.726	C2	C1	C6	85.726
C2	H7	C6	94.274	C2	H7	H11	132.101
C2	H8	C5	94.274	C2	H8	H12	132.101
C3	C1	C5	118.843	C3	C1	C6	118.843
C4	C2	H7	118.843	C4	C2	H8	118.843
C5	C1	C6	116.762	C5	H8	H12	133.523
C6	H7	H11	133.523	H7	C6	H10	133.523
H8	C5	H9	133.523

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

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