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	hartrees
Energy at 0K	-232.152294
Energy at 298.15K	-232.158775
HF Energy	-232.152294
Nuclear repulsion energy	215.362535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3134	6.03
2	A₁	3242	3110	8.57
3	A₁	3211	3080	0.88
4	A₁	1642	1575	5.65
5	A₁	1431	1373	0.10
6	A₁	1212	1163	3.51
7	A₁	1124	1079	2.43
8	A₁	999	958	0.29
9	A₁	930	892	0.09
10	A₁	778	747	3.02
11	A₁	707	678	6.50
12	A₂	1130	1084	0.00
13	A₂	934	896	0.00
14	A₂	909	872	0.00
15	A₂	801	769	0.00
16	A₂	552	529	0.00
17	B₁	3223	3091	11.01
18	B₁	1133	1087	25.85
19	B₁	1012	971	0.07
20	B₁	779	747	93.83
21	B₁	653	627	1.47
22	B₁	517	496	12.10
23	B₂	3242	3110	5.37
24	B₂	3212	3081	21.62
25	B₂	1350	1295	6.47
26	B₂	1283	1230	3.20
27	B₂	1225	1175	2.24
28	B₂	998	957	0.22
29	B₂	871	836	5.76
30	B₂	832	798	11.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.719	0.000	-1.005
C2	-0.719	0.000	-1.005
C3	0.000	1.068	-0.202
C4	0.000	-1.068	-0.202
C5	0.000	0.665	1.245
C6	0.000	-0.665	1.245
H7	1.476	0.000	-1.773
H8	-1.476	0.000	-1.773
H9	0.000	2.094	-0.538
H10	0.000	-2.094	-0.538
H11	0.000	1.342	2.084
H12	0.000	-1.342	2.084

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4386	1.5174	1.5174	2.4537	2.4537	1.0783	2.3260	2.2633	2.2633	3.4436	3.4436
C2	1.4386		1.5174	1.5174	2.4537	2.4537	2.3260	1.0783	2.2633	2.2633	3.4436	3.4436
C3	1.5174	1.5174		2.1350	1.5011	2.2568	2.4059	2.4059	1.0807	3.1799	2.3017	3.3208
C4	1.5174	1.5174	2.1350		2.2568	1.5011	2.4059	2.4059	3.1799	1.0807	3.3208	2.3017
C5	2.4537	2.4537	1.5011	2.2568		1.3302	3.4246	3.4246	2.2850	3.2853	1.0781	2.1754
C6	2.4537	2.4537	2.2568	1.5011	1.3302		3.4246	3.4246	3.2853	2.2850	2.1754	1.0781
H7	1.0783	2.3260	2.4059	2.4059	3.4246	3.4246		2.9525	2.8445	2.8445	4.3422	4.3422
H8	2.3260	1.0783	2.4059	2.4059	3.4246	3.4246	2.9525		2.8445	2.8445	4.3422	4.3422
H9	2.2633	2.2633	1.0807	3.1799	2.2850	3.2853	2.8445	2.8445		4.1890	2.7277	4.3224
H10	2.2633	2.2633	3.1799	1.0807	3.2853	2.2850	2.8445	2.8445	4.1890		4.3224	2.7277
H11	3.4436	3.4436	2.3017	3.3208	1.0781	2.1754	4.3422	4.3422	2.7277	4.3224		2.6839
H12	3.4436	3.4436	3.3208	2.3017	2.1754	1.0781	4.3422	4.3422	4.3224	2.7277	2.6839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.703	C1	C2	C4	61.703
C1	C2	H8	134.584	C1	C3	C2	56.593
C1	C3	C5	108.754	C1	C3	H9	120.240
C1	C4	C2	56.593	C1	C4	C6	108.754
C1	C4	H10	120.240	C2	C1	C3	61.703
C2	C1	C4	61.703	C2	C1	H7	134.584
C2	C3	C5	108.754	C2	C3	H9	120.240
C2	C4	C6	108.754	C2	C4	H10	120.240
C3	C1	C4	89.418	C3	C1	H7	135.224
C3	C2	C4	89.418	C3	C2	H8	135.224
C3	C5	C6	105.551	C3	C5	H11	125.561
C4	C1	H7	135.224	C4	C2	H8	135.224
C4	C6	C5	105.551	C4	C6	H12	125.561
C5	C3	H9	123.695	C5	C6	H12	128.888
C6	C4	H10	123.695	C6	C5	H11	128.888

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: mPW1PW91/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.102
2	C	-0.102
3	C	-0.040
4	C	-0.040
5	C	-0.142
6	C	-0.142
7	H	0.102
8	H	0.102
9	H	0.076
10	H	0.076
11	H	0.106
12	H	0.106

<r²>	110.063
(<r²>)^1/2	10.491

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)