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	hartrees
Energy at 0K	-231.370566
Energy at 298.15K	-231.377040
HF Energy	-230.569228
Nuclear repulsion energy	214.211766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3105	6.46
2	A₁	3273	3098	9.08
3	A₁	3227	3054	1.95
4	A₁	1666	1577	1.88
5	A₁	1465	1386	0.14
6	A₁	1234	1168	1.53
7	A₁	1146	1084	1.62
8	A₁	1017	963	0.16
9	A₁	951	900	0.00
10	A₁	792	750	2.29
11	A₁	715	677	7.01
12	A₂	1161	1099	0.00
13	A₂	936	886	0.00
14	A₂	870	823	0.00
15	A₂	828	784	0.00
16	A₂	548	518	0.00
17	B₁	3256	3082	8.54
18	B₁	1167	1104	22.12
19	B₁	1025	970	0.14
20	B₁	790	747	86.42
21	B₁	647	612	2.19
22	B₁	523	495	13.70
23	B₂	3255	3081	6.35
24	B₂	3227	3054	21.18
25	B₂	1384	1310	5.18
26	B₂	1322	1252	3.36
27	B₂	1269	1201	0.39
28	B₂	1023	968	0.05
29	B₂	885	838	6.23
30	B₂	846	800	5.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.007
C2	-0.725	0.000	-1.007
C3	0.000	1.072	-0.207
C4	0.000	-1.072	-0.207
C5	0.000	0.670	1.252
C6	0.000	-0.670	1.252
H7	1.485	0.000	-1.780
H8	-1.485	0.000	-1.780
H9	0.000	2.105	-0.546
H10	0.000	-2.105	-0.546
H11	0.000	1.353	2.095
H12	0.000	-1.353	2.095

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4509	1.5214	1.5214	2.4650	2.4650	1.0841	2.3418	2.2737	2.2737	3.4606	3.4606
C2	1.4509		1.5214	1.5214	2.4650	2.4650	2.3418	1.0841	2.2737	2.2737	3.4606	3.4606
C3	1.5214	1.5214		2.1432	1.5126	2.2718	2.4145	2.4145	1.0879	3.1948	2.3184	3.3431
C4	1.5214	1.5214	2.1432		2.2718	1.5126	2.4145	2.4145	3.1948	1.0879	3.3431	2.3184
C5	2.4650	2.4650	1.5126	2.2718		1.3407	3.4421	3.4421	2.3003	3.3070	1.0848	2.1922
C6	2.4650	2.4650	2.2718	1.5126	1.3407		3.4421	3.4421	3.3070	2.3003	2.1922	1.0848
H7	1.0841	2.3418	2.4145	2.4145	3.4421	3.4421		2.9697	2.8564	2.8564	4.3648	4.3648
H8	2.3418	1.0841	2.4145	2.4145	3.4421	3.4421	2.9697		2.8564	2.8564	4.3648	4.3648
H9	2.2737	2.2737	1.0879	3.1948	2.3003	3.3070	2.8564	2.8564		4.2101	2.7458	4.3515
H10	2.2737	2.2737	3.1948	1.0879	3.3070	2.3003	2.8564	2.8564	4.2101		4.3515	2.7458
H11	3.4606	3.4606	2.3184	3.3431	1.0848	2.1922	4.3648	4.3648	2.7458	4.3515		2.7067
H12	3.4606	3.4606	3.3431	2.3184	2.1922	1.0848	4.3648	4.3648	4.3515	2.7458	2.7067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.520	C1	C2	C4	61.520
C1	C2	H8	134.465	C1	C3	C2	56.959
C1	C3	C5	108.673	C1	C3	H9	120.327
C1	C4	C2	56.959	C1	C4	C6	108.673
C1	C4	H10	120.327	C2	C1	C3	61.520
C2	C1	C4	61.520	C2	C1	H7	134.465
C2	C3	C5	108.673	C2	C3	H9	120.327
C2	C4	C6	108.673	C2	C4	H10	120.327
C3	C1	C4	89.554	C3	C1	H7	135.178
C3	C2	C4	89.554	C3	C2	H8	135.178
C3	C5	C6	105.382	C3	C5	H11	125.598
C4	C1	H7	135.178	C4	C2	H8	135.178
C4	C6	C5	105.382	C4	C6	H12	125.598
C5	C3	H9	123.577	C5	C6	H12	129.019
C6	C4	H10	123.577	C6	C5	H11	129.019

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)