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	hartrees
Energy at 0K	-231.752283
Energy at 298.15K
HF Energy	-230.648522
Nuclear repulsion energy	209.379159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3277	5.51
2	A₁	3185	3185	25.36
3	A₁	1652	1652	0.09
4	A₁	1212	1212	4.18
5	A₁	1068	1068	1.32
6	A₁	976	976	10.44
7	A₁	894	894	0.47
8	A₁	841	841	74.10
9	A₁	396	396	4.40
10	A₂	3244	3244	0.00
11	A₂	1330	1330	0.00
12	A₂	1232	1232	0.00
13	A₂	988	988	0.00
14	A₂	969	969	0.00
15	A₂	803	803	0.00
16	A₂	338	338	0.00
17	B₁	3275	3275	28.52
18	B₁	1626	1626	9.70
19	B₁	1252	1252	4.04
20	B₁	1128	1128	0.11
21	B₁	1030	1030	0.37
22	B₁	751	751	44.51
23	B₂	3246	3246	18.86
24	B₂	3175	3175	13.09
25	B₂	1331	1331	35.93
26	B₂	1191	1191	6.32
27	B₂	1002	1002	1.88
28	B₂	953	953	7.07
29	B₂	863	863	9.88
30	B₂	503	503	5.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.526
C2	0.000	-0.784	0.526
H3	0.000	1.342	1.452
H4	0.000	-1.342	1.452
C5	-1.299	0.668	-0.266
C6	1.299	0.668	-0.266
C7	1.299	-0.668	-0.266
C8	-1.299	-0.668	-0.266
H9	-1.940	1.410	-0.708
H10	1.940	1.410	-0.708
H11	1.940	-1.410	-0.708
H12	-1.940	-1.410	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5673	1.0820	2.3190	1.5251	1.5251	2.1024	2.1024	2.3830	2.3830	3.1779	3.1779
C2	1.5673		2.3190	1.0820	2.1024	2.1024	1.5251	1.5251	3.1779	3.1779	2.3830	2.3830
H3	1.0820	2.3190		2.6843	2.2567	2.2567	2.9460	2.9460	2.9046	2.9046	4.0009	4.0009
H4	2.3190	1.0820	2.6843		2.9460	2.9460	2.2567	2.2567	4.0009	4.0009	2.9046	2.9046
C5	1.5251	2.1024	2.2567	2.9460		2.5974	2.9209	1.3361	1.0761	3.3520	3.8735	2.2196
C6	1.5251	2.1024	2.2567	2.9460	2.5974		1.3361	2.9209	3.3520	1.0761	2.2196	3.8735
C7	2.1024	1.5251	2.9460	2.2567	2.9209	1.3361		2.5974	3.8735	2.2196	1.0761	3.3520
C8	2.1024	1.5251	2.9460	2.2567	1.3361	2.9209	2.5974		2.2196	3.8735	3.3520	1.0761
H9	2.3830	3.1779	2.9046	4.0009	1.0761	3.3520	3.8735	2.2196		3.8801	4.7969	2.8205
H10	2.3830	3.1779	2.9046	4.0009	3.3520	1.0761	2.2196	3.8735	3.8801		2.8205	4.7969
H11	3.1779	2.3830	4.0009	2.9046	3.8735	2.2196	1.0761	3.3520	4.7969	2.8205		3.8801
H12	3.1779	2.3830	4.0009	2.9046	2.2196	3.8735	3.3520	1.0761	2.8205	4.7969	3.8801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.072	C1	C2	H7	85.653
C1	C2	H8	85.653	C1	C5	H8	94.347
C1	C5	H9	131.957	C1	C6	H7	94.347
C1	C6	H10	131.957	C2	C1	C3	121.072
C2	C1	C5	85.653	C2	C1	C6	85.653
C2	H7	C6	94.347	C2	H7	H11	131.957
C2	H8	C5	94.347	C2	H8	H12	131.957
C3	C1	C5	118.915	C3	C1	C6	118.915
C4	C2	H7	118.915	C4	C2	H8	118.915
C5	C1	C6	116.753	C5	H8	H12	133.606
C6	H7	H11	133.606	H7	C6	H10	133.606
H8	C5	H9	133.606

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

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

using model chemistry: MP3=FULL/Def2TZVPP

States and conformations

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