CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-458.717055
Energy at 298.15K	-458.726710
HF Energy	-457.568798
Nuclear repulsion energy	609.878244

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3017	0.05
2	A	3129	3007	40.62
3	A	3114	2993	0.01
4	A	3105	2984	0.86
5	A	3100	2979	0.63
6	A	1703	1637	5.30
7	A	1649	1585	0.11
8	A	1617	1554	0.02
9	A	1491	1433	0.03
10	A	1453	1397	2.39
11	A	1430	1375	0.28
12	A	1308	1257	0.19
13	A	1283	1233	0.00
14	A	1193	1147	0.04
15	A	1019	979	0.44
16	A	983	945	0.21
17	A	976	938	0.01
18	A	921	886	0.89
19	A	916	881	6.83
20	A	896	861	9.00
21	A	832	800	0.05
22	A	780	750	0.45
23	A	720	692	59.89
24	A	662	636	0.95
25	A	546	525	0.13
26	A	444	427	2.43
27	A	382	367	6.62
28	A	340	327	1.11
29	A	269	258	1.02
30	A	130	125	0.90
31	A	82	79	0.18
32	B	3138	3016	67.80
33	B	3129	3008	35.12
34	B	3113	2992	14.69
35	B	3106	2985	2.04
36	B	3100	2979	11.92
37	B	1663	1599	1.16
38	B	1658	1594	6.37
39	B	1580	1519	1.94
40	B	1492	1434	1.37
41	B	1451	1395	0.88
42	B	1368	1315	0.20
43	B	1305	1254	0.05
44	B	1280	1230	0.57
45	B	1095	1053	0.19
46	B	1018	978	0.79
47	B	981	943	0.16
48	B	974	936	0.10
49	B	948	911	0.85
50	B	896	861	0.23
51	B	864	831	13.71
52	B	794	763	27.34
53	B	746	717	44.40
54	B	657	631	9.10
55	B	584	561	4.57
56	B	566	544	7.17
57	B	417	400	2.20
58	B	364	350	2.33
59	B	268	258	0.15
60	B	164	158	0.58

Unscaled Zero Point Vibrational Energy (zpe) 39163.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 37640.4 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 QCISD/3-21G*

A	B	C
0.06325	0.02508	0.02098

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.956	-0.269
C2	1.055	2.227	-0.853
C3	-0.073	2.908	-0.513
C4	-1.055	2.512	0.517
C5	-1.347	1.245	0.894
C6	-0.750	0.029	0.247
C7	0.750	-0.029	0.247
C8	1.347	-1.245	0.894
C9	1.055	-2.512	0.517
C10	0.073	-2.908	-0.513
C11	-1.055	-2.227	-0.853
C12	-1.526	-0.956	-0.269
H13	2.611	0.812	-0.258
H14	1.725	2.682	-1.587
H15	-0.253	3.874	-0.991
H16	-1.580	3.334	1.010
H17	-2.072	1.073	1.694
H18	2.072	-1.073	1.694
H19	1.580	-3.334	1.010
H20	0.253	-3.874	-0.991
H21	-1.725	-2.682	-1.587
H22	-2.611	-0.812	-0.258

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		1.4757	2.5346	3.1142	3.1130	2.5112	1.3561	2.4958	3.5873	4.1358	4.1395	3.6015	1.0945	2.1803	3.4928	4.1155	4.1002	2.8756	4.4778	5.0470	5.0539	4.4989
C2	1.4757		1.3603	2.5318	3.1285	3.0493	2.5285	3.8975	4.9331	5.2393	4.9286	4.1395	2.1855	1.0930	2.1078	3.4117	4.1948	4.2908	5.8888	6.1551	5.6891	4.7989
C3	2.5346	1.3603		1.4778	2.5242	3.0535	3.1437	4.6088	5.6311	5.8180	5.2393	4.1358	3.4143	2.1062	1.0927	2.1851	3.4980	5.0318	6.6348	6.8067	5.9272	4.5110
C4	3.1142	2.5318	1.4778		1.3539	2.5158	3.1288	4.4748	5.4487	5.6311	4.9331	3.5873	4.1141	3.4908	2.1848	1.0933	2.1188	4.9003	6.4315	6.6908	5.6438	3.7514
C5	3.1130	3.1285	2.5242	1.3539		1.5008	2.5381	3.6685	4.4748	4.6088	3.8975	2.4958	4.1449	4.2024	3.4152	2.1059	1.0930	4.2076	5.4360	5.6847	4.6599	2.6749
C6	2.5112	3.0493	3.0535	2.5158	1.5008		1.5018	2.5381	3.1288	3.1437	2.5285	1.3561	3.4878	4.0652	4.0695	3.4922	2.2205	3.3579	4.1627	4.2161	3.4151	2.1035
C7	1.3561	2.5285	3.1437	3.1288	2.5381	1.5018		1.5008	2.5158	3.0535	3.0493	2.5112	2.1035	3.4151	4.2161	4.1627	3.3579	2.2205	3.4922	4.0695	4.0652	3.4878
C8	2.4958	3.8975	4.6088	4.4748	3.6685	2.5381	1.5008		1.3539	2.5242	3.1285	3.1130	2.6749	4.6599	5.6847	5.4360	4.2076	1.0930	2.1059	3.4152	4.2024	4.1449
C9	3.5873	4.9331	5.6311	5.4487	4.4748	3.1288	2.5158	1.3539		1.4778	2.5318	3.1142	3.7514	5.6438	6.6908	6.4315	4.9003	2.1188	1.0933	2.1848	3.4908	4.1141
C10	4.1358	5.2393	5.8180	5.6311	4.6088	3.1437	3.0535	2.5242	1.4778		1.3603	2.5346	4.5110	5.9272	6.8067	6.6348	5.0318	3.4980	2.1851	1.0927	2.1062	3.4143
C11	4.1395	4.9286	5.2393	4.9331	3.8975	2.5285	3.0493	3.1285	2.5318	1.3603		1.4757	4.7989	5.6891	6.1551	5.8888	4.2908	4.1948	3.4117	2.1078	1.0930	2.1855
C12	3.6015	4.1395	4.1358	3.5873	2.4958	1.3561	2.5112	3.1130	3.1142	2.5346	1.4757		4.4989	5.0539	5.0470	4.4778	2.8756	4.1002	4.1155	3.4928	2.1803	1.0945
H13	1.0945	2.1855	3.4143	4.1141	4.1449	3.4878	2.1035	2.6749	3.7514	4.5110	4.7989	4.4989		2.4587	4.2560	5.0528	5.0801	2.7666	4.4574	5.2970	5.7251	5.4686
H14	2.1803	1.0930	2.1062	3.4908	4.2024	4.0652	3.4151	4.6599	5.6438	5.9272	5.6891	5.0539	2.4587		2.3855	4.2537	5.2698	4.9982	6.5546	6.7455	6.3778	5.7251
H15	3.4928	2.1078	1.0927	2.1848	3.4152	4.0695	4.2161	5.6847	6.6908	6.8067	6.1551	5.0470	4.2560	2.3855		2.4610	4.2851	6.0900	7.7025	7.7646	6.7455	5.2970
H16	4.1155	3.4117	2.1851	1.0933	2.1059	3.4922	4.1627	5.4360	6.4315	6.6348	5.8888	4.4778	5.0528	4.2537	2.4610		2.4133	5.7645	7.3795	7.7025	6.5546	4.4574
H17	4.1002	4.1948	3.4980	2.1188	1.0930	2.2205	3.3579	4.2076	4.9003	5.0318	4.2908	2.8756	5.0801	5.2698	4.2851	2.4133		4.6670	5.7645	6.0900	4.9982	2.7666
H18	2.8756	4.2908	5.0318	4.9003	4.2076	3.3579	2.2205	1.0930	2.1188	3.4980	4.1948	4.1002	2.7666	4.9982	6.0900	5.7645	4.6670		2.4133	4.2851	5.2698	5.0801
H19	4.4778	5.8888	6.6348	6.4315	5.4360	4.1627	3.4922	2.1059	1.0933	2.1851	3.4117	4.1155	4.4574	6.5546	7.7025	7.3795	5.7645	2.4133		2.4610	4.2537	5.0528
H20	5.0470	6.1551	6.8067	6.6908	5.6847	4.2161	4.0695	3.4152	2.1848	1.0927	2.1078	3.4928	5.2970	6.7455	7.7646	7.7025	6.0900	4.2851	2.4610		2.3855	4.2560
H21	5.0539	5.6891	5.9272	5.6438	4.6599	3.4151	4.0652	4.2024	3.4908	2.1062	1.0930	2.1803	5.7251	6.3778	6.7455	6.5546	4.9982	5.2698	4.2537	2.3855		2.4587
H22	4.4989	4.7989	4.5110	3.7514	2.6749	2.1035	3.4878	4.1449	4.1141	3.4143	2.1855	1.0945	5.4686	5.7251	5.2970	4.4574	2.7666	5.0801	5.0528	4.2560	2.4587

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.640	C1	C2	H14	115.356
C1	C7	C6	122.893	C1	C7	C8	121.676
C2	C1	C7	126.434	C2	C1	H13	115.695
C2	C3	C4	126.220	C2	C3	H15	118.055
C3	C2	H14	117.888	C3	C4	C5	126.048
C3	C4	H16	115.586	C4	C3	H15	115.601
C4	C5	C6	123.507	C4	C5	H17	119.591
C5	C4	H16	118.366	C5	C6	C7	115.411
C5	C6	C12	121.676	C6	C5	H17	116.885
C6	C7	C8	115.411	C6	C12	C11	126.434
C6	C12	H22	117.871	C7	C1	H13	117.871
C7	C6	C12	122.893	C7	C8	C9	123.507
C7	C8	H18	116.885	C8	C9	C10	126.048
C8	C9	H19	118.366	C9	C8	H18	119.591
C9	C10	C11	126.220	C9	C10	H20	115.601
C10	C9	H19	115.586	C10	C11	C12	126.640
C10	C11	H21	117.888	C11	C10	H20	118.055
C11	C12	H22	115.695	C12	C11	H21	115.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)