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	hartrees
Energy at 0K	-231.397834
Energy at 298.15K	-231.404335
HF Energy	-230.569643
Nuclear repulsion energy	214.461827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	3104	6.44
2	A₁	3299	3095	7.84
3	A₁	3254	3053	1.82
4	A₁	1677	1574	1.89
5	A₁	1468	1378	0.08
6	A₁	1239	1162	1.64
7	A₁	1153	1081	1.78
8	A₁	1022	959	0.16
9	A₁	954	895	0.01
10	A₁	797	748	2.35
11	A₁	719	674	6.80
12	A₂	1168	1096	0.00
13	A₂	942	884	0.00
14	A₂	879	824	0.00
15	A₂	832	781	0.00
16	A₂	552	518	0.00
17	B₁	3282	3079	8.12
18	B₁	1174	1102	23.66
19	B₁	1030	967	0.12
20	B₁	792	743	89.91
21	B₁	651	611	1.76
22	B₁	526	494	13.46
23	B₂	3283	3081	5.45
24	B₂	3254	3053	20.30
25	B₂	1391	1306	5.54
26	B₂	1327	1245	3.48
27	B₂	1274	1195	0.68
28	B₂	1028	964	0.05
29	B₂	889	834	6.19
30	B₂	850	798	6.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.006
C2	-0.725	0.000	-1.006
C3	0.000	1.071	-0.206
C4	0.000	-1.071	-0.206
C5	0.000	0.669	1.250
C6	0.000	-0.669	1.250
H7	1.480	0.000	-1.780
H8	-1.480	0.000	-1.780
H9	0.000	2.103	-0.544
H10	0.000	-2.103	-0.544
H11	0.000	1.351	2.091
H12	0.000	-1.351	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4491	1.5205	1.5205	2.4621	2.4621	1.0818	2.3363	2.2714	2.2714	3.4555	3.4555
C2	1.4491		1.5205	1.5205	2.4621	2.4621	2.3363	1.0818	2.2714	2.2714	3.4555	3.4555
C3	1.5205	1.5205		2.1425	1.5109	2.2694	2.4114	2.4114	1.0854	3.1919	2.3143	3.3382
C4	1.5205	1.5205	2.1425		2.2694	1.5109	2.4114	2.4114	3.1919	1.0854	3.3382	2.3143
C5	2.4621	2.4621	1.5109	2.2694		1.3384	3.4383	3.4383	2.2968	3.3020	1.0824	2.1880
C6	2.4621	2.4621	2.2694	1.5109	1.3384		3.4383	3.4383	3.3020	2.2968	2.1880	1.0824
H7	1.0818	2.3363	2.4114	2.4114	3.4383	3.4383		2.9592	2.8528	2.8528	4.3592	4.3592
H8	2.3363	1.0818	2.4114	2.4114	3.4383	3.4383	2.9592		2.8528	2.8528	4.3592	4.3592
H9	2.2714	2.2714	1.0854	3.1919	2.2968	3.3020	2.8528	2.8528		4.2053	2.7406	4.3441
H10	2.2714	2.2714	3.1919	1.0854	3.3020	2.2968	2.8528	2.8528	4.2053		4.3441	2.7406
H11	3.4555	3.4555	2.3143	3.3382	1.0824	2.1880	4.3592	4.3592	2.7406	4.3441		2.7014
H12	3.4555	3.4555	3.3382	2.3143	2.1880	1.0824	4.3592	4.3592	4.3441	2.7406	2.7014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.542	C1	C2	C4	61.542
C1	C2	H8	134.265	C1	C3	C2	56.917
C1	C3	C5	108.629	C1	C3	H9	120.375
C1	C4	C2	56.917	C1	C4	C6	108.629
C1	C4	H10	120.375	C2	C1	C3	61.542
C2	C1	C4	61.542	C2	C1	H7	134.265
C2	C3	C5	108.629	C2	C3	H9	120.375
C2	C4	C6	108.629	C2	C4	H10	120.375
C3	C1	C4	89.586	C3	C1	H7	135.169
C3	C2	C4	89.586	C3	C2	H8	135.169
C3	C5	C6	105.433	C3	C5	H11	125.544
C4	C1	H7	135.169	C4	C2	H8	135.169
C4	C6	C5	105.433	C4	C6	H12	125.544
C5	C3	H9	123.583	C5	C6	H12	129.023
C6	C4	H10	123.583	C6	C5	H11	129.023

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)