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	hartrees
Energy at 0K	-231.560433
Energy at 298.15K	-231.566875
HF Energy	-230.608332
Nuclear repulsion energy	213.978337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3287	6.12
2	A₁	3278	3278	10.01
3	A₁	3237	3237	1.98
4	A₁	1649	1649	2.37
5	A₁	1446	1446	0.06
6	A₁	1216	1216	2.47
7	A₁	1133	1133	2.79
8	A₁	1009	1009	0.14
9	A₁	939	939	0.04
10	A₁	780	780	2.15
11	A₁	689	689	8.79
12	A₂	1141	1141	0.00
13	A₂	920	920	0.00
14	A₂	864	864	0.00
15	A₂	819	819	0.00
16	A₂	549	549	0.00
17	B₁	3259	3259	8.82
18	B₁	1149	1149	26.82
19	B₁	1000	1000	0.00
20	B₁	778	778	105.95
21	B₁	633	633	2.28
22	B₁	518	518	16.79
23	B₂	3261	3261	7.77
24	B₂	3236	3236	21.73
25	B₂	1370	1370	6.10
26	B₂	1305	1305	4.57
27	B₂	1248	1248	0.71
28	B₂	1011	1011	0.09
29	B₂	876	876	6.58
30	B₂	842	842	8.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	0.000	-1.007
C2	-0.728	0.000	-1.007
C3	0.000	1.075	-0.206
C4	0.000	-1.075	-0.206
C5	0.000	0.670	1.253
C6	0.000	-0.670	1.253
H7	1.478	0.000	-1.785
H8	-1.478	0.000	-1.785
H9	0.000	2.105	-0.546
H10	0.000	-2.105	-0.546
H11	0.000	1.349	2.095
H12	0.000	-1.349	2.095

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4565	1.5253	1.5253	2.4672	2.4672	1.0808	2.3398	2.2742	2.2742	3.4606	3.4606
C2	1.4565		1.5253	1.5253	2.4672	2.4672	2.3398	1.0808	2.2742	2.2742	3.4606	3.4606
C3	1.5253	1.5253		2.1497	1.5144	2.2750	2.4152	2.4152	1.0844	3.1975	2.3181	3.3428
C4	1.5253	1.5253	2.1497		2.2750	1.5144	2.4152	2.4152	3.1975	1.0844	3.3428	2.3181
C5	2.4672	2.4672	1.5144	2.2750		1.3408	3.4445	3.4445	2.3008	3.3072	1.0819	2.1883
C6	2.4672	2.4672	2.2750	1.5144	1.3408		3.4445	3.4445	3.3072	2.3008	2.1883	1.0819
H7	1.0808	2.3398	2.4152	2.4152	3.4445	3.4445		2.9567	2.8548	2.8548	4.3663	4.3663
H8	2.3398	1.0808	2.4152	2.4152	3.4445	3.4445	2.9567		2.8548	2.8548	4.3663	4.3663
H9	2.2742	2.2742	1.0844	3.1975	2.3008	3.3072	2.8548	2.8548		4.2092	2.7474	4.3482
H10	2.2742	2.2742	3.1975	1.0844	3.3072	2.3008	2.8548	2.8548	4.2092		4.3482	2.7474
H11	3.4606	3.4606	2.3181	3.3428	1.0819	2.1883	4.3663	4.3663	2.7474	4.3482		2.6986
H12	3.4606	3.4606	3.3428	2.3181	2.1883	1.0819	4.3663	4.3663	4.3482	2.7474	2.6986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.481	C1	C2	C4	61.481
C1	C2	H8	133.949	C1	C3	C2	57.038
C1	C3	C5	108.518	C1	C3	H9	120.313
C1	C4	C2	57.038	C1	C4	C6	108.518
C1	C4	H10	120.313	C2	C1	C3	61.481
C2	C1	C4	61.481	C2	C1	H7	133.949
C2	C3	C5	108.518	C2	C3	H9	120.313
C2	C4	C6	108.518	C2	C4	H10	120.313
C3	C1	C4	89.606	C3	C1	H7	135.173
C3	C2	C4	89.606	C3	C2	H8	135.173
C3	C5	C6	105.490	C3	C5	H11	125.645
C4	C1	H7	135.173	C4	C2	H8	135.173
C4	C6	C5	105.490	C4	C6	H12	125.645
C5	C3	H9	123.751	C5	C6	H12	128.865
C6	C4	H10	123.751	C6	C5	H11	128.865

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3=FULL/6-311G*

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: MP3=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)