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	hartrees
Energy at 0K	-229.839957
Energy at 298.15K
HF Energy	-229.264916
Nuclear repulsion energy	205.705439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3271	4.78
2	A₁	3199	3199	19.67
3	A₁	1611	1611	0.07
4	A₁	1183	1183	3.85
5	A₁	1074	1074	3.55
6	A₁	936	936	15.64
7	A₁	824	824	29.87
8	A₁	815	815	40.63
9	A₁	393	393	4.09
10	A₂	3231	3231	0.00
11	A₂	1313	1313	0.00
12	A₂	1251	1251	0.00
13	A₂	923	923	0.00
14	A₂	904	904	0.00
15	A₂	803	803	0.00
16	A₂	347	347	0.00
17	B₁	3267	3267	31.13
18	B₁	1586	1586	4.63
19	B₁	1252	1252	0.45
20	B₁	1129	1129	0.01
21	B₁	973	973	2.67
22	B₁	744	744	56.52
23	B₂	3233	3233	18.19
24	B₂	3190	3190	7.58
25	B₂	1328	1328	30.58
26	B₂	1168	1168	11.52
27	B₂	976	976	6.19
28	B₂	922	922	0.79
29	B₂	830	830	5.27
30	B₂	496	496	5.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.815	0.561
C2	0.000	-0.815	0.561
H3	0.000	1.392	1.484
H4	0.000	-1.392	1.484
C5	-1.308	0.675	-0.279
C6	1.308	0.675	-0.279
C7	1.308	-0.675	-0.279
C8	-1.308	-0.675	-0.279
H9	-1.937	1.418	-0.751
H10	1.937	1.418	-0.751
H11	1.937	-1.418	-0.751
H12	-1.937	-1.418	-0.751

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6308	1.0878	2.3922	1.5613	1.5613	2.1541	2.1541	2.4165	2.4165	3.2350	3.2350
C2	1.6308		2.3922	1.0878	2.1541	2.1541	1.5613	1.5613	3.2350	3.2350	2.4165	2.4165
H3	1.0878	2.3922		2.7836	2.3092	2.3092	3.0153	3.0153	2.9578	2.9578	4.0798	4.0798
H4	2.3922	1.0878	2.7836		3.0153	3.0153	2.3092	2.3092	4.0798	4.0798	2.9578	2.9578
C5	1.5613	2.1541	2.3092	3.0153		2.6167	2.9448	1.3507	1.0819	3.3631	3.8912	2.2365
C6	1.5613	2.1541	2.3092	3.0153	2.6167		1.3507	2.9448	3.3631	1.0819	2.2365	3.8912
C7	2.1541	1.5613	3.0153	2.3092	2.9448	1.3507		2.6167	3.8912	2.2365	1.0819	3.3631
C8	2.1541	1.5613	3.0153	2.3092	1.3507	2.9448	2.6167		2.2365	3.8912	3.3631	1.0819
H9	2.4165	3.2350	2.9578	4.0798	1.0819	3.3631	3.8912	2.2365		3.8749	4.8023	2.8367
H10	2.4165	3.2350	2.9578	4.0798	3.3631	1.0819	2.2365	3.8912	3.8749		2.8367	4.8023
H11	3.2350	2.4165	4.0798	2.9578	3.8912	2.2365	1.0819	3.3631	4.8023	2.8367		3.8749
H12	3.2350	2.4165	4.0798	2.9578	2.2365	3.8912	3.3631	1.0819	2.8367	4.8023	3.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.998	C1	C2	H7	84.852
C1	C2	H8	84.852	C1	C5	H8	95.148
C1	C5	H9	131.332	C1	C6	H7	95.148
C1	C6	H10	131.332	C2	C1	C3	121.998
C2	C1	C5	84.852	C2	C1	C6	84.852
C2	H7	C6	95.148	C2	H7	H11	131.332
C2	H8	C5	95.148	C2	H8	H12	131.332
C3	C1	C5	120.264	C3	C1	C6	120.264
C4	C2	H7	120.264	C4	C2	H8	120.264
C5	C1	C6	113.863	C5	H8	H12	133.374
C6	H7	H11	133.374	H7	C6	H10	133.374
H8	C5	H9	133.374

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

using model chemistry: MP3=FULL/3-21G

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/3-21G

States and conformations

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