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	hartrees
Energy at 0K	-230.718957
Energy at 298.15K	-230.725323
HF Energy	-230.718957
Nuclear repulsion energy	213.566603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3157	2.94
2	A₁	3209	3143	11.49
3	A₁	3174	3109	0.95
4	A₁	1611	1579	1.52
5	A₁	1387	1359	1.02
6	A₁	1192	1168	3.74
7	A₁	1103	1081	4.19
8	A₁	1000	979	0.90
9	A₁	922	904	0.19
10	A₁	766	751	8.01
11	A₁	727	712	6.63
12	A₂	1110	1087	0.00
13	A₂	910	892	0.00
14	A₂	881	864	0.00
15	A₂	761	746	0.00
16	A₂	544	532	0.00
17	B₁	3185	3120	8.12
18	B₁	1095	1073	33.60
19	B₁	1001	980	0.21
20	B₁	762	746	91.14
21	B₁	635	622	0.75
22	B₁	512	502	17.24
23	B₂	3193	3128	4.50
24	B₂	3174	3110	11.72
25	B₂	1322	1295	7.74
26	B₂	1256	1231	1.41
27	B₂	1193	1169	4.68
28	B₂	989	969	0.01
29	B₂	861	844	3.93
30	B₂	826	809	16.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	0.000	-1.014
C2	-0.729	0.000	-1.014
C3	0.000	1.077	-0.197
C4	0.000	-1.077	-0.197
C5	0.000	0.673	1.246
C6	0.000	-0.673	1.246
H7	1.508	0.000	-1.774
H8	-1.508	0.000	-1.774
H9	0.000	2.117	-0.531
H10	0.000	-2.117	-0.531
H11	0.000	1.357	2.095
H12	0.000	-1.357	2.095

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4587	1.5359	1.5359	2.4687	2.4687	1.0887	2.3635	2.2906	2.2906	3.4702	3.4702
C2	1.4587		1.5359	1.5359	2.4687	2.4687	2.3635	1.0887	2.2906	2.2906	3.4702	3.4702
C3	1.5359	1.5359		2.1540	1.4992	2.2687	2.4336	2.4336	1.0919	3.2112	2.3098	3.3439
C4	1.5359	1.5359	2.1540		2.2687	1.4992	2.4336	2.4336	3.2112	1.0919	3.3439	2.3098
C5	2.4687	2.4687	1.4992	2.2687		1.3460	3.4429	3.4429	2.2896	3.3077	1.0903	2.2005
C6	2.4687	2.4687	2.2687	1.4992	1.3460		3.4429	3.4429	3.3077	2.2896	2.2005	1.0903
H7	1.0887	2.3635	2.4336	2.4336	3.4429	3.4429		3.0170	2.8816	2.8816	4.3695	4.3695
H8	2.3635	1.0887	2.4336	2.4336	3.4429	3.4429	3.0170		2.8816	2.8816	4.3695	4.3695
H9	2.2906	2.2906	1.0919	3.2112	2.2896	3.3077	2.8816	2.8816		4.2338	2.7337	4.3548
H10	2.2906	2.2906	3.2112	1.0919	3.3077	2.2896	2.8816	2.8816	4.2338		4.3548	2.7337
H11	3.4702	3.4702	2.3098	3.3439	1.0903	2.2005	4.3695	4.3695	2.7337	4.3548		2.7142
H12	3.4702	3.4702	3.3439	2.3098	2.2005	1.0903	4.3695	4.3695	4.3548	2.7337	2.7142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.649	C1	C2	C4	61.649
C1	C2	H8	135.701	C1	C3	C2	56.702
C1	C3	C5	108.851	C1	C3	H9	120.367
C1	C4	C2	56.702	C1	C4	C6	108.851
C1	C4	H10	120.367	C2	C1	C3	61.649
C2	C1	C4	61.649	C2	C1	H7	135.701
C2	C3	C5	108.851	C2	C3	H9	120.367
C2	C4	C6	108.851	C2	C4	H10	120.367
C3	C1	C4	89.053	C3	C1	H7	135.336
C3	C2	C4	89.053	C3	C2	H8	135.336
C3	C5	C6	105.633	C3	C5	H11	125.506
C4	C1	H7	135.336	C4	C2	H8	135.336
C4	C6	C5	105.633	C4	C6	H12	125.506
C5	C3	H9	123.399	C5	C6	H12	128.861
C6	C4	H10	123.399	C6	C5	H11	128.861

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.074
2	C	-0.074
3	C	-0.338
4	C	-0.338
5	C	-0.057
6	C	-0.057
7	H	0.158
8	H	0.158
9	H	0.160
10	H	0.160
11	H	0.152
12	H	0.152

<r²>	111.179
(<r²>)^1/2	10.544

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)