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	hartrees
Energy at 0K	-231.460325
Energy at 298.15K	-231.466709
HF Energy	-230.593341
Nuclear repulsion energy	212.351499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3162	4.18
2	A₁	3258	3156	9.93
3	A₁	3212	3111	2.10
4	A₁	1613	1562	7.71
5	A₁	1417	1372	0.93
6	A₁	1189	1151	2.95
7	A₁	1112	1077	1.54
8	A₁	989	958	0.07
9	A₁	921	893	0.28
10	A₁	765	741	3.02
11	A₁	684	663	5.15
12	A₂	1124	1089	0.00
13	A₂	908	880	0.00
14	A₂	870	843	0.00
15	A₂	794	769	0.00
16	A₂	529	513	0.00
17	B₁	3240	3139	8.34
18	B₁	1127	1092	21.32
19	B₁	992	961	0.00
20	B₁	760	736	91.05
21	B₁	631	611	3.83
22	B₁	504	488	13.28
23	B₂	3237	3136	7.37
24	B₂	3212	3111	22.38
25	B₂	1344	1302	4.38
26	B₂	1277	1237	3.78
27	B₂	1223	1184	0.74
28	B₂	990	959	0.36
29	B₂	859	832	5.26
30	B₂	817	791	7.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	0.000	-1.014
C2	-0.735	0.000	-1.014
C3	0.000	1.083	-0.207
C4	0.000	-1.083	-0.207
C5	0.000	0.677	1.260
C6	0.000	-0.677	1.260
H7	1.497	0.000	-1.794
H8	-1.497	0.000	-1.794
H9	0.000	2.121	-0.549
H10	0.000	-2.121	-0.549
H11	0.000	1.361	2.110
H12	0.000	-1.361	2.110

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4705	1.5376	1.5376	2.4840	2.4840	1.0899	2.3644	2.2930	2.2930	3.4864	3.4864
C2	1.4705		1.5376	1.5376	2.4840	2.4840	2.3644	1.0899	2.2930	2.2930	3.4864	3.4864
C3	1.5376	1.5376		2.1655	1.5220	2.2912	2.4352	2.4352	1.0935	3.2224	2.3340	3.3679
C4	1.5376	1.5376	2.1655		2.2912	1.5220	2.4352	2.4352	3.2224	1.0935	3.3679	2.3340
C5	2.4840	2.4840	1.5220	2.2912		1.3546	3.4674	3.4674	2.3144	3.3323	1.0913	2.2087
C6	2.4840	2.4840	2.2912	1.5220	1.3546		3.4674	3.4674	3.3323	2.3144	2.2087	1.0913
H7	1.0899	2.3644	2.4352	2.4352	3.4674	3.4674		2.9940	2.8795	2.8795	4.3970	4.3970
H8	2.3644	1.0899	2.4352	2.4352	3.4674	3.4674	2.9940		2.8795	2.8795	4.3970	4.3970
H9	2.2930	2.2930	1.0935	3.2224	2.3144	3.3323	2.8795	2.8795		4.2430	2.7655	4.3817
H10	2.2930	2.2930	3.2224	1.0935	3.3323	2.3144	2.8795	2.8795	4.2430		4.3817	2.7655
H11	3.4864	3.4864	2.3340	3.3679	1.0913	2.2087	4.3970	4.3970	2.7655	4.3817		2.7224
H12	3.4864	3.4864	3.3679	2.3340	2.2087	1.0913	4.3970	4.3970	4.3817	2.7655	2.7224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.432	C1	C2	C4	61.432
C1	C2	H8	134.342	C1	C3	C2	57.136
C1	C3	C5	108.558	C1	C3	H9	120.331
C1	C4	C2	57.136	C1	C4	C6	108.558
C1	C4	H10	120.331	C2	C1	C3	61.432
C2	C1	C4	61.432	C2	C1	H7	134.342
C2	C3	C5	108.558	C2	C3	H9	120.331
C2	C4	C6	108.558	C2	C4	H10	120.331
C3	C1	C4	89.527	C3	C1	H7	135.201
C3	C2	C4	89.527	C3	C2	H8	135.201
C3	C5	C6	105.451	C3	C5	H11	125.743
C4	C1	H7	135.201	C4	C2	H8	135.201
C4	C6	C5	105.451	C4	C6	H12	125.743
C5	C3	H9	123.653	C5	C6	H12	128.806
C6	C4	H10	123.653	C6	C5	H11	128.806

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)