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	hartrees
Energy at 0K	-231.443667
Energy at 298.15K	-231.450367
HF Energy	-230.643893
Nuclear repulsion energy	216.266318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3106	4.13
2	A₁	3359	3096	4.49
3	A₁	3312	3053	1.82
4	A₁	1712	1579	8.87
5	A₁	1499	1382	0.41
6	A₁	1260	1162	3.71
7	A₁	1176	1084	1.99
8	A₁	1038	957	0.08
9	A₁	973	897	0.49
10	A₁	817	753	3.66
11	A₁	741	683	5.15
12	A₂	1200	1106	0.00
13	A₂	1000	922	0.00
14	A₂	962	887	0.00
15	A₂	858	791	0.00
16	A₂	570	526	0.00
17	B₁	3341	3080	5.44
18	B₁	1202	1108	23.09
19	B₁	1077	992	0.42
20	B₁	823	758	103.40
21	B₁	699	644	2.65
22	B₁	538	496	12.72
23	B₂	3342	3081	4.31
24	B₂	3312	3053	21.21
25	B₂	1420	1309	6.59
26	B₂	1356	1250	3.54
27	B₂	1295	1194	1.53
28	B₂	1045	963	0.12
29	B₂	904	834	6.90
30	B₂	863	795	8.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.717	0.000	-1.000
C2	-0.717	0.000	-1.000
C3	0.000	1.063	-0.205
C4	0.000	-1.063	-0.205
C5	0.000	0.661	1.242
C6	0.000	-0.661	1.242
H7	1.471	0.000	-1.760
H8	-1.471	0.000	-1.760
H9	0.000	2.083	-0.537
H10	0.000	-2.083	-0.537
H11	0.000	1.333	2.076
H12	0.000	-1.333	2.076

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4339	1.5086	1.5086	2.4457	2.4457	1.0699	2.3158	2.2515	2.2515	3.4286	3.4286
C2	1.4339		1.5086	1.5086	2.4457	2.4457	2.3158	1.0699	2.2515	2.2515	3.4286	3.4286
C3	1.5086	1.5086		2.1252	1.5019	2.2508	2.3895	2.3895	1.0734	3.1634	2.2968	3.3080
C4	1.5086	1.5086	2.1252		2.2508	1.5019	2.3895	2.3895	3.1634	1.0734	3.3080	2.2968
C5	2.4457	2.4457	1.5019	2.2508		1.3225	3.4077	3.4077	2.2778	3.2709	1.0707	2.1618
C6	2.4457	2.4457	2.2508	1.5019	1.3225		3.4077	3.4077	3.2709	2.2778	2.1618	1.0707
H7	1.0699	2.3158	2.3895	2.3895	3.4077	3.4077		2.9416	2.8282	2.8282	4.3189	4.3189
H8	2.3158	1.0699	2.3895	2.3895	3.4077	3.4077	2.9416		2.8282	2.8282	4.3189	4.3189
H9	2.2515	2.2515	1.0734	3.1634	2.2778	3.2709	2.8282	2.8282		4.1667	2.7184	4.3013
H10	2.2515	2.2515	3.1634	1.0734	3.2709	2.2778	2.8282	2.8282	4.1667		4.3013	2.7184
H11	3.4286	3.4286	2.2968	3.3080	1.0707	2.1618	4.3189	4.3189	2.7184	4.3013		2.6667
H12	3.4286	3.4286	3.3080	2.2968	2.1618	1.0707	4.3189	4.3189	4.3013	2.7184	2.6667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.625	C1	C2	C4	61.625
C1	C2	H8	134.797	C1	C3	C2	56.750
C1	C3	C5	108.658	C1	C3	H9	120.444
C1	C4	C2	56.750	C1	C4	C6	108.658
C1	C4	H10	120.444	C2	C1	C3	61.625
C2	C1	C4	61.625	C2	C1	H7	134.797
C2	C3	C5	108.658	C2	C3	H9	120.444
C2	C4	C6	108.658	C2	C4	H10	120.444
C3	C1	C4	89.553	C3	C1	H7	135.156
C3	C2	C4	89.553	C3	C2	H8	135.156
C3	C5	C6	105.499	C3	C5	H11	125.621
C4	C1	H7	135.156	C4	C2	H8	135.156
C4	C6	C5	105.499	C4	C6	H12	125.621
C5	C3	H9	123.517	C5	C6	H12	128.880
C6	C4	H10	123.517	C6	C5	H11	128.880

All results from a given calculation for C₆H₆ (Benzvalene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)