CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-461.401445
Energy at 298.15K	-461.411734
HF Energy	-460.230531
Nuclear repulsion energy	616.509708

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3318	3071	1.41
2	A	3306	3059	37.69
3	A	3294	3048	0.11
4	A	3283	3037	0.00
5	A	3277	3033	0.99
6	A	1841	1703	6.10
7	A	1786	1653	1.18
8	A	1762	1630	0.06
9	A	1564	1447	0.01
10	A	1522	1408	0.48
11	A	1495	1383	1.70
12	A	1336	1236	0.03
13	A	1319	1220	0.07
14	A	1277	1182	0.30
15	A	1102	1020	1.11
16	A	1061	982	0.37
17	A	1054	975	0.05
18	A	1002	927	0.36
19	A	969	897	18.43
20	A	940	870	1.24
21	A	881	815	2.34
22	A	828	766	0.44
23	A	766	709	74.09
24	A	702	649	2.11
25	A	595	550	0.13
26	A	459	425	5.36
27	A	408	378	7.31
28	A	366	339	0.39
29	A	299	276	1.48
30	A	139	128	1.35
31	A	81	75	0.03
32	B	3317	3069	90.65
33	B	3306	3059	49.23
34	B	3292	3046	12.61
35	B	3284	3039	2.16
36	B	3277	3033	17.71
37	B	1806	1671	12.04
38	B	1787	1654	12.28
39	B	1713	1585	7.23
40	B	1561	1444	1.79
41	B	1494	1382	1.44
42	B	1413	1307	0.58
43	B	1330	1231	0.99
44	B	1314	1216	1.02
45	B	1181	1093	0.66
46	B	1091	1009	1.33
47	B	1059	980	0.39
48	B	1053	974	0.05
49	B	994	920	1.07
50	B	971	899	0.96
51	B	920	852	15.46
52	B	855	791	43.63
53	B	798	738	35.00
54	B	696	644	17.11
55	B	625	579	6.72
56	B	607	561	9.12
57	B	437	405	1.90
58	B	382	353	2.76
59	B	292	270	0.22
60	B	176	163	1.17

Unscaled Zero Point Vibrational Energy (zpe) 41529.6 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 38427.3 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 CISD/6-311G*

A	B	C
0.06589	0.02546	0.02080

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

Geometric Data calculated at CISD/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.987	-0.236
C2	1.076	2.271	-0.762
C3	-0.049	2.928	-0.457
C4	-1.076	2.482	0.470
C5	-1.369	1.221	0.791
C6	-0.740	0.018	0.204
C7	0.740	-0.018	0.204
C8	1.369	-1.221	0.791
C9	1.076	-2.482	0.470
C10	0.049	-2.928	-0.457
C11	-1.076	-2.271	-0.762
C12	-1.506	-0.987	-0.236
H13	2.575	0.831	-0.215
H14	1.781	2.765	-1.413
H15	-0.187	3.910	-0.880
H16	-1.664	3.261	0.930
H17	-2.153	1.046	1.511
H18	2.153	-1.046	1.511
H19	1.664	-3.261	0.930
H20	0.187	-3.910	-0.880
H21	-1.781	-2.765	-1.413
H22	-2.575	-0.831	-0.215

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		1.4523	2.4965	3.0657	3.0613	2.4847	1.3385	2.4391	3.5659	4.1833	4.1898	3.6010	1.0806	2.1499	3.4391	4.0719	4.0552	2.7574	4.4082	5.1127	5.1250	4.4676
C2	1.4523		1.3379	2.4889	3.0803	3.0499	2.5071	3.8327	4.9094	5.3078	5.0252	4.1898	2.1488	1.0794	2.0733	3.3695	4.1347	4.1624	5.8146	6.2456	5.8258	4.8217
C3	2.4965	1.3379		1.4543	2.4925	3.0628	3.1208	4.5588	5.6027	5.8567	5.3078	4.1833	3.3673	2.0707	1.0786	2.1554	3.4419	4.9511	6.5700	6.8555	6.0268	4.5356
C4	3.0657	2.4889	1.4543		1.3330	2.5004	3.1012	4.4488	5.4099	5.6027	4.9094	3.5659	4.0651	3.4337	2.1577	1.0793	2.0750	4.8945	6.3799	6.6543	5.6187	3.7003
C5	3.0613	3.0803	2.4925	1.3330		1.4788	2.5151	3.6688	4.4488	4.5588	3.8327	2.4391	4.0887	4.1424	3.3793	2.0660	1.0796	4.2502	5.4140	5.6167	4.5733	2.5846
C6	2.4847	3.0499	3.0628	2.5004	1.4788		1.4795	2.5151	3.1012	3.1208	2.5071	1.3385	3.4384	4.0634	4.0779	3.4494	2.1823	3.3480	4.1305	4.1797	3.3832	2.0656
C7	1.3385	2.5071	3.1208	3.1012	2.5151	1.4795		1.4788	2.5004	3.0628	3.0499	2.4847	2.0656	3.3832	4.1797	4.1305	3.3480	2.1823	3.4494	4.0779	4.0634	3.4384
C8	2.4391	3.8327	4.5588	4.4488	3.6688	2.5151	1.4788		1.3330	2.4925	3.0803	3.0613	2.5846	4.5733	5.6167	5.4140	4.2502	1.0796	2.0660	3.3793	4.1424	4.0887
C9	3.5659	4.9094	5.6027	5.4099	4.4488	3.1012	2.5004	1.3330		1.4543	2.4889	3.0657	3.7003	5.6187	6.6543	6.3799	4.8945	2.0750	1.0793	2.1577	3.4337	4.0651
C10	4.1833	5.3078	5.8567	5.6027	4.5588	3.1208	3.0628	2.4925	1.4543		1.3379	2.4965	4.5356	6.0268	6.8555	6.5700	4.9511	3.4419	2.1554	1.0786	2.0707	3.3673
C11	4.1898	5.0252	5.3078	4.9094	3.8327	2.5071	3.0499	3.0803	2.4889	1.3379		1.4523	4.8217	5.8258	6.2456	5.8146	4.1624	4.1347	3.3695	2.0733	1.0794	2.1488
C12	3.6010	4.1898	4.1833	3.5659	2.4391	1.3385	2.4847	3.0613	3.0657	2.4965	1.4523		4.4676	5.1250	5.1127	4.4082	2.7574	4.0552	4.0719	3.4391	2.1499	1.0806
H13	1.0806	2.1488	3.3673	4.0651	4.0887	3.4384	2.0656	2.5846	3.7003	4.5356	4.8217	4.4676		2.4091	4.1897	5.0188	5.0383	2.5848	4.3462	5.3503	5.7740	5.4116
H14	2.1499	1.0794	2.0707	3.4337	4.1424	4.0634	3.3832	4.5733	5.6187	6.0268	5.8258	5.1250	2.4091		2.3388	4.1960	5.1947	4.8176	6.4666	6.8834	6.5775	5.7740
H15	3.4391	2.0733	1.0786	2.1577	3.3793	4.0779	4.1797	5.6167	6.6543	6.8555	6.2456	5.1127	4.1897	2.3388		2.4250	4.2179	5.9800	7.6248	7.8297	6.8834	5.3503
H16	4.0719	3.3695	2.1554	1.0793	2.0660	3.4494	4.1305	5.4140	6.3799	6.5700	5.8146	4.4082	5.0188	4.1960	2.4250		2.3421	5.7847	7.3227	7.6248	6.4666	4.3462
H17	4.0552	4.1347	3.4419	2.0750	1.0796	2.1823	3.3480	4.2502	4.8945	4.9511	4.1624	2.7574	5.0383	5.1947	4.2179	2.3421		4.7878	5.7847	5.9800	4.8176	2.5848
H18	2.7574	4.1624	4.9511	4.8945	4.2502	3.3480	2.1823	1.0796	2.0750	3.4419	4.1347	4.0552	2.5848	4.8176	5.9800	5.7847	4.7878		2.3421	4.2179	5.1947	5.0383
H19	4.4082	5.8146	6.5700	6.3799	5.4140	4.1305	3.4494	2.0660	1.0793	2.1554	3.3695	4.0719	4.3462	6.4666	7.6248	7.3227	5.7847	2.3421		2.4250	4.1960	5.0188
H20	5.1127	6.2456	6.8555	6.6543	5.6167	4.1797	4.0779	3.3793	2.1577	1.0786	2.0733	3.4391	5.3503	6.8834	7.8297	7.6248	5.9800	4.2179	2.4250		2.3388	4.1897
H21	5.1250	5.8258	6.0268	5.6187	4.5733	3.3832	4.0634	4.1424	3.4337	2.0707	1.0794	2.1499	5.7740	6.5775	6.8834	6.4666	4.8176	5.1947	4.1960	2.3388		2.4091
H22	4.4676	4.8217	4.5356	3.7003	2.5846	2.0656	3.4384	4.0887	4.0651	3.3673	2.1488	1.0806	5.4116	5.7740	5.3503	4.3462	2.5848	5.0383	5.0188	4.1897	2.4091

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.910	C1	C2	H14	115.460
C1	C7	C6	123.620	C1	C7	C8	119.853
C2	C1	C7	127.842	C2	C1	H13	115.287
C2	C3	C4	126.042	C2	C3	H15	117.786
C3	C2	H14	117.481	C3	C4	C5	126.762
C3	C4	H16	115.785	C4	C3	H15	116.037
C4	C5	C6	125.481	C4	C5	H17	118.272
C5	C4	H16	117.448	C5	C6	C7	116.457
C5	C6	C12	119.853	C6	C5	H17	116.208
C6	C7	C8	116.457	C6	C12	C11	127.842
C6	C12	H22	116.865	C7	C1	H13	116.865
C7	C6	C12	123.620	C7	C8	C9	125.481
C7	C8	H18	116.208	C8	C9	C10	126.762
C8	C9	H19	117.448	C9	C8	H18	118.272
C9	C10	C11	126.042	C9	C10	H20	116.037
C10	C9	H19	115.785	C10	C11	C12	126.910
C10	C11	H21	117.481	C11	C10	H20	117.786
C11	C12	H22	115.287	C12	C11	H21	115.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)