CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-462.323967
Energy at 298.15K	-462.313732
HF Energy	-460.142473
Nuclear repulsion energy	613.702963

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3351	3351	1.31
2	A	3339	3339	42.87
3	A	3326	3326	0.11
4	A	3312	3312	0.39
5	A	3308	3308	0.63
6	A	1891	1891	4.76
7	A	1831	1831	1.51
8	A	1814	1814	0.00
9	A	1595	1595	0.06
10	A	1558	1558	0.27
11	A	1526	1526	0.97
12	A	1364	1364	0.00
13	A	1350	1350	0.17
14	A	1306	1306	0.24
15	A	1118	1118	0.44
16	A	1115	1115	1.11
17	A	1105	1105	0.01
18	A	1019	1019	3.30
19	A	1009	1009	14.09
20	A	959	959	4.06
21	A	905	905	2.33
22	A	854	854	2.45
23	A	791	791	57.61
24	A	703	703	1.93
25	A	613	613	0.04
26	A	466	466	5.79
27	A	421	421	5.22
28	A	378	378	0.44
29	A	313	313	0.66
30	A	142	142	0.98
31	A	80	80	0.00
32	B	3349	3349	115.74
33	B	3340	3340	72.12
34	B	3324	3324	15.90
35	B	3315	3315	2.29
36	B	3308	3308	19.15
37	B	1856	1856	5.97
38	B	1838	1838	19.24
39	B	1761	1761	9.15
40	B	1592	1592	1.71
41	B	1529	1529	0.53
42	B	1453	1453	0.64
43	B	1362	1362	1.95
44	B	1344	1344	0.41
45	B	1192	1192	0.42
46	B	1118	1118	0.28
47	B	1110	1110	0.57
48	B	1105	1105	0.70
49	B	1027	1027	0.98
50	B	983	983	1.05
51	B	950	950	17.56
52	B	885	885	40.11
53	B	833	833	18.85
54	B	718	718	17.86
55	B	652	652	7.81
56	B	623	623	6.64
57	B	451	451	1.71
58	B	389	389	2.08
59	B	297	297	0.17
60	B	187	187	1.10

Unscaled Zero Point Vibrational Energy (zpe) 42374.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42374.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CBS-Q

A	B	C
0.06495	0.02509	0.02057

See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.356	1.840	-0.097
C2	-1.761	2.163	-0.332
C3	-2.825	1.377	-0.195
C4	-2.800	-0.024	0.214
C5	-1.761	-0.850	0.331
C6	-0.306	-0.680	0.078
C7	0.306	0.680	0.078
C8	1.761	0.850	0.331
C9	2.800	0.024	0.214
C10	2.825	-1.377	-0.195
C11	1.761	-2.163	-0.332
C12	0.356	-1.840	-0.097
H13	0.262	2.724	-0.078
H14	-1.934	3.191	-0.613
H15	-3.802	1.801	-0.371
H16	-3.766	-0.452	0.434
H17	-2.011	-1.852	0.639
H18	2.011	1.852	0.639
H19	3.766	0.452	0.434
H20	3.802	-1.801	-0.371
H21	1.934	-3.191	-0.613
H22	-0.262	-2.724	-0.078

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		1.4604	2.5140	3.0888	3.0645	2.5261	1.3474	2.3765	3.6545	4.5257	4.5349	3.7484	1.0788	2.1400	3.4563	4.1428	4.1129	2.4796	4.3820	5.5335	5.5518	4.5647
C2	1.4604		1.3304	2.4819	3.0850	3.2199	2.5769	3.8172	5.0670	5.7955	5.5789	4.5349	2.1149	1.0795	2.0728	3.3835	4.1391	3.9079	5.8363	6.8308	6.5114	5.1179
C3	2.5140	1.3304		1.4593	2.5232	3.2639	3.2192	4.6465	5.7999	6.2861	5.7955	4.5257	3.3706	2.0644	1.0788	2.1509	3.4332	4.9310	6.6856	7.3516	6.6099	4.8371
C4	3.0888	2.4819	1.4593		1.3320	2.5824	3.1867	4.6451	5.5995	5.7999	5.0670	3.6545	4.1242	3.4308	2.1623	1.0798	2.0363	5.1814	6.5866	6.8612	5.7549	3.7164
C5	3.0645	3.0850	2.5232	1.3320		1.4872	2.5833	3.9107	4.6451	4.6465	3.8172	2.3765	4.1267	4.1532	3.4179	2.0465	1.0786	4.6505	5.6794	5.6869	4.4749	2.4341
C6	2.5261	3.2199	3.2639	2.5824	1.4872		1.4901	2.5833	3.1867	3.2192	2.5769	1.3474	3.4537	4.2556	4.3100	3.4862	2.1449	3.4776	4.2409	4.2810	3.4351	2.0505
C7	1.3474	2.5769	3.2192	3.1867	2.5833	1.4901		1.4872	2.5824	3.2639	3.2199	2.5261	2.0505	3.4351	4.2810	4.2409	3.4776	2.1449	3.4862	4.3100	4.2556	3.4537
C8	2.3765	3.8172	4.6465	4.6451	3.9107	2.5833	1.4872		1.3320	2.5232	3.0850	3.0645	2.4341	4.4749	5.6869	5.6794	4.6505	1.0786	2.0465	3.4179	4.1532	4.1267
C9	3.6545	5.0670	5.7999	5.5995	4.6451	3.1867	2.5824	1.3320		1.4593	2.4819	3.0888	3.7164	5.7549	6.8612	6.5866	5.1814	2.0363	1.0798	2.1623	3.4308	4.1242
C10	4.5257	5.7955	6.2861	5.7999	4.6465	3.2192	3.2639	2.5232	1.4593		1.3304	2.5140	4.8371	6.6099	7.3516	6.6856	4.9310	3.4332	2.1509	1.0788	2.0644	3.3706
C11	4.5349	5.5789	5.7955	5.0670	3.8172	2.5769	3.2199	3.0850	2.4819	1.3304		1.4604	5.1179	6.5114	6.8308	5.8363	3.9079	4.1391	3.3835	2.0728	1.0795	2.1149
C12	3.7484	4.5349	4.5257	3.6545	2.3765	1.3474	2.5261	3.0645	3.0888	2.5140	1.4604		4.5647	5.5518	5.5335	4.3820	2.4796	4.1129	4.1428	3.4563	2.1400	1.0788
H13	1.0788	2.1149	3.3706	4.1242	4.1267	3.4537	2.0505	2.4341	3.7164	4.8371	5.1179	4.5647		2.3081	4.1776	5.1552	5.1598	2.0814	4.2067	5.7519	6.1697	5.4725
H14	2.1400	1.0795	2.0644	3.4308	4.1532	4.2556	3.4351	4.4749	5.7549	6.6099	6.5114	5.5518	2.3081		2.3411	4.2107	5.1974	4.3501	6.4096	7.6073	7.4624	6.1697
H15	3.4563	2.0728	1.0788	2.1623	3.4179	4.3100	4.2810	5.6869	6.8612	7.3516	6.8308	5.5335	4.1776	2.3411		2.3930	4.1920	5.9003	7.7288	8.4131	7.6073	5.7519
H16	4.1428	3.3835	2.1509	1.0798	2.0465	3.4862	4.2409	5.6794	6.5866	6.6856	5.8363	4.3820	5.1552	4.2107	2.3930		2.2542	6.2235	7.5862	7.7288	6.4096	4.2067
H17	4.1129	4.1391	3.4332	2.0363	1.0786	2.1449	3.4776	4.6505	5.1814	4.9310	3.9079	2.4796	5.1598	5.1974	4.1920	2.2542		5.4687	6.2235	5.9003	4.3501	2.0814
H18	2.4796	3.9079	4.9310	5.1814	4.6505	3.4776	2.1449	1.0786	2.0363	3.4332	4.1391	4.1129	2.0814	4.3501	5.9003	6.2235	5.4687		2.2542	4.1920	5.1974	5.1598
H19	4.3820	5.8363	6.6856	6.5866	5.6794	4.2409	3.4862	2.0465	1.0798	2.1509	3.3835	4.1428	4.2067	6.4096	7.7288	7.5862	6.2235	2.2542		2.3930	4.2107	5.1552
H20	5.5335	6.8308	7.3516	6.8612	5.6869	4.2810	4.3100	3.4179	2.1623	1.0788	2.0728	3.4563	5.7519	7.6073	8.4131	7.7288	5.9003	4.1920	2.3930		2.3411	4.1776
H21	5.5518	6.5114	6.6099	5.7549	4.4749	3.4351	4.2556	4.1532	3.4308	2.0644	1.0795	2.1400	6.1697	7.4624	7.6073	6.4096	4.3501	5.1974	4.2107	2.3411		2.3081
H22	4.5647	5.1179	4.8371	3.7164	2.4341	2.0505	3.4537	4.1267	4.1242	3.3706	2.1149	1.0788	5.4725	6.1697	5.7519	4.2067	2.0814	5.1598	5.1552	4.1776	2.3081

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.469	C1	C2	H14	113.971
C1	C7	C6	125.739	C1	C7	C8	113.850
C2	C1	C7	133.156	C2	C1	H13	111.916
C2	C3	C4	125.599	C2	C3	H15	118.343
C3	C2	H14	117.507	C3	C4	C5	129.308
C3	C4	H16	114.973	C4	C3	H15	116.037
C4	C5	C6	132.626	C4	C5	H17	114.880
C5	C4	H16	115.709	C5	C6	C7	120.380
C5	C6	C12	113.850	C6	C5	H17	112.462
C6	C7	C8	120.380	C6	C12	C11	133.156
C6	C12	H22	114.921	C7	C1	H13	114.921
C7	C6	C12	125.739	C7	C8	C9	132.626
C7	C8	H18	112.462	C8	C9	C10	129.308
C8	C9	H19	115.709	C9	C8	H18	114.880
C9	C10	C11	125.599	C9	C10	H20	116.037
C10	C9	H19	114.973	C10	C11	C12	128.469
C10	C11	H21	117.507	C11	C10	H20	118.343
C11	C12	H22	111.916	C12	C11	H21	113.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: CBS-Q

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 C12H10 (Heptalene)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)