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	hartrees
Energy at 0K	-232.022667
Energy at 298.15K	-232.029087
HF Energy	-231.667611
Nuclear repulsion energy	214.839190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3264	5.60
2	A₁	3239	3239	7.44
3	A₁	3209	3209	0.95
4	A₁	1602	1602	8.42
5	A₁	1410	1410	0.10
6	A₁	1200	1200	4.11
7	A₁	1121	1121	2.68
8	A₁	995	995	0.20
9	A₁	908	908	0.48
10	A₁	773	773	3.45
11	A₁	690	690	5.07
12	A₂	1132	1132	0.00
13	A₂	926	926	0.00
14	A₂	907	907	0.00
15	A₂	776	776	0.00
16	A₂	546	546	0.00
17	B₁	3222	3222	10.02
18	B₁	1124	1124	28.38
19	B₁	1012	1012	0.01
20	B₁	763	763	95.21
21	B₁	639	639	1.28
22	B₁	513	513	13.18
23	B₂	3240	3240	4.77
24	B₂	3210	3210	20.44
25	B₂	1349	1349	6.09
26	B₂	1278	1278	1.92
27	B₂	1217	1217	3.22
28	B₂	995	995	0.36
29	B₂	868	868	4.47
30	B₂	828	828	10.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.006
C2	-0.722	0.000	-1.006
C3	0.000	1.072	-0.202
C4	0.000	-1.072	-0.202
C5	0.000	0.668	1.246
C6	0.000	-0.668	1.246
H7	1.473	0.000	-1.779
H8	-1.473	0.000	-1.779
H9	0.000	2.098	-0.538
H10	0.000	-2.098	-0.538
H11	0.000	1.344	2.085
H12	0.000	-1.344	2.085

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4445	1.5227	1.5227	2.4582	2.4582	1.0774	2.3276	2.2676	2.2676	3.4473	3.4473
C2	1.4445		1.5227	1.5227	2.4582	2.4582	2.3276	1.0774	2.2676	2.2676	3.4473	3.4473
C3	1.5227	1.5227		2.1443	1.5032	2.2641	2.4099	2.4099	1.0796	3.1879	2.3027	3.3266
C4	1.5227	1.5227	2.1443		2.2641	1.5032	2.4099	2.4099	3.1879	1.0796	3.3266	2.3027
C5	2.4582	2.4582	1.5032	2.2641		1.3367	3.4305	3.4305	2.2867	3.2921	1.0769	2.1801
C6	2.4582	2.4582	2.2641	1.5032	1.3367		3.4305	3.4305	3.2921	2.2867	2.1801	1.0769
H7	1.0774	2.3276	2.4099	2.4099	3.4305	3.4305		2.9469	2.8479	2.8479	4.3479	4.3479
H8	2.3276	1.0774	2.4099	2.4099	3.4305	3.4305	2.9469		2.8479	2.8479	4.3479	4.3479
H9	2.2676	2.2676	1.0796	3.1879	2.2867	3.2921	2.8479	2.8479		4.1959	2.7295	4.3277
H10	2.2676	2.2676	3.1879	1.0796	3.2921	2.2867	2.8479	2.8479	4.1959		4.3277	2.7295
H11	3.4473	3.4473	2.3027	3.3266	1.0769	2.1801	4.3479	4.3479	2.7295	4.3277		2.6880
H12	3.4473	3.4473	3.3266	2.3027	2.1801	1.0769	4.3479	4.3479	4.3277	2.7295	2.6880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.685	C1	C2	C4	61.685
C1	C2	H8	134.208	C1	C3	C2	56.630
C1	C3	C5	108.656	C1	C3	H9	120.274
C1	C4	C2	56.630	C1	C4	C6	108.656
C1	C4	H10	120.274	C2	C1	C3	61.685
C2	C1	C4	61.685	C2	C1	H7	134.208
C2	C3	C5	108.656	C2	C3	H9	120.274
C2	C4	C6	108.656	C2	C4	H10	120.274
C3	C1	C4	89.514	C3	C1	H7	135.196
C3	C2	C4	89.514	C3	C2	H8	135.196
C3	C5	C6	105.583	C3	C5	H11	125.559
C4	C1	H7	135.196	C4	C2	H8	135.196
C4	C6	C5	105.583	C4	C6	H12	125.559
C5	C3	H9	123.759	C5	C6	H12	128.858
C6	C4	H10	123.759	C6	C5	H11	128.858

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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 (Benzvalene)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)