CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-458.703716
Energy at 298.15K	-458.713413
HF Energy	-457.569709
Nuclear repulsion energy	610.740054

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3012	0.03
2	A	3139	3002	41.53
3	A	3123	2987	0.07
4	A	3115	2979	0.68
5	A	3110	2974	0.73
6	A	1718	1643	5.34
7	A	1663	1591	0.06
8	A	1629	1558	0.00
9	A	1496	1431	0.03
10	A	1459	1396	2.89
11	A	1435	1372	0.19
12	A	1312	1255	0.23
13	A	1286	1230	0.00
14	A	1198	1146	0.02
15	A	1025	980	0.52
16	A	987	944	0.23
17	A	978	936	0.00
18	A	927	886	1.65
19	A	922	882	5.75
20	A	900	861	7.93
21	A	836	799	0.03
22	A	782	748	0.50
23	A	722	691	59.29
24	A	667	638	0.95
25	A	548	524	0.26
26	A	446	427	2.47
27	A	383	366	6.77
28	A	341	326	1.02
29	A	269	258	1.04
30	A	130	125	0.87
31	A	83	80	0.22
32	B	3147	3010	63.90
33	B	3139	3002	34.96
34	B	3122	2987	13.85
35	B	3115	2980	2.69
36	B	3109	2974	11.02
37	B	1677	1604	1.18
38	B	1671	1599	2.86
39	B	1593	1524	0.21
40	B	1497	1432	1.15
41	B	1456	1392	1.08
42	B	1372	1312	0.71
43	B	1309	1252	0.01
44	B	1284	1228	0.39
45	B	1102	1054	0.16
46	B	1023	979	1.00
47	B	985	942	0.28
48	B	977	935	0.11
49	B	953	911	1.25
50	B	902	862	0.20
51	B	867	830	12.57
52	B	795	761	25.54
53	B	748	715	46.87
54	B	659	630	9.11
55	B	587	562	4.80
56	B	567	542	6.81
57	B	418	399	2.49
58	B	366	350	2.57
59	B	270	258	0.19
60	B	165	158	0.50

Unscaled Zero Point Vibrational Energy (zpe) 39324.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 37613.7 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 CCD/3-21G*

A	B	C
0.06331	0.02517	0.02111

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

Geometric Data calculated at CCD/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.537	1.124	-0.095
C2	1.235	2.549	-0.317
C3	0.050	3.187	-0.182
C4	-1.227	2.563	0.205
C5	-1.537	1.249	0.315
C6	-0.753	-0.013	0.071
C7	0.753	0.013	0.071
C8	1.537	-1.249	0.315
C9	1.227	-2.563	0.205
C10	-0.050	-3.187	-0.182
C11	-1.235	-2.549	-0.317
C12	-1.537	-1.124	-0.095
H13	2.615	0.938	-0.075
H14	2.109	3.150	-0.583
H15	0.018	4.265	-0.346
H16	-2.034	3.269	0.414
H17	-2.570	1.038	0.606
H18	2.570	-1.038	0.606
H19	2.034	-3.269	0.414
H20	-0.018	-4.265	-0.346
H21	-2.109	-3.150	-0.583
H22	-2.615	-0.938	-0.075

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		1.4734	2.5442	3.1301	3.1042	2.5627	1.3704	2.4090	3.7124	4.5949	4.6080	3.8092	1.0935	2.1600	3.4980	4.1967	4.1676	2.4967	4.4507	5.6154	5.6390	4.6358
C2	1.4734		1.3525	2.5164	3.1266	3.2665	2.6110	3.8629	5.1388	5.8799	5.6658	4.6080	2.1351	1.0926	2.1039	3.4263	4.1972	3.9372	5.9184	6.9292	6.6130	5.1999
C3	2.5442	1.3525		1.4726	2.5533	3.3086	3.2609	4.7052	5.8815	6.3743	5.8799	4.5949	3.4128	2.0976	1.0915	2.1691	3.4790	4.9820	6.7801	7.4542	6.7059	4.9114
C4	3.1301	2.5164	1.4726		1.3541	2.6221	3.2312	4.7100	5.6825	5.8815	5.1388	3.7124	4.1802	3.4768	2.1798	1.0929	2.0716	5.2480	6.6848	6.9561	5.8335	3.7761
C5	3.1042	3.1266	2.5533	1.3541		1.5057	2.6144	3.9620	4.7100	4.7052	3.8629	2.4090	4.1818	4.2082	3.4572	2.0822	1.0937	4.7103	5.7602	5.7583	4.5259	2.4691
C6	2.5627	3.2665	3.3086	2.6221	1.5057		1.5068	2.6144	3.2312	3.2609	2.6110	1.3704	3.5025	4.3150	4.3672	3.5395	2.1657	3.5187	4.2999	4.3358	3.4792	2.0836
C7	1.3704	2.6110	3.2609	3.2312	2.6144	1.5068		1.5057	2.6221	3.3086	3.2665	2.5627	2.0836	3.4792	4.3358	4.2999	3.5187	2.1657	3.5395	4.3672	4.3150	3.5025
C8	2.4090	3.8629	4.7052	4.7100	3.9620	2.6144	1.5057		1.3541	2.5533	3.1266	3.1042	2.4691	4.5259	5.7583	5.7602	4.7103	1.0937	2.0822	3.4572	4.2082	4.1818
C9	3.7124	5.1388	5.8815	5.6825	4.7100	3.2312	2.6221	1.3541		1.4726	2.5164	3.1301	3.7761	5.8335	6.9561	6.6848	5.2480	2.0716	1.0929	2.1798	3.4768	4.1802
C10	4.5949	5.8799	6.3743	5.8815	4.7052	3.2609	3.3086	2.5533	1.4726		1.3525	2.5442	4.9114	6.7059	7.4542	6.7801	4.9820	3.4790	2.1691	1.0915	2.0976	3.4128
C11	4.6080	5.6658	5.8799	5.1388	3.8629	2.6110	3.2665	3.1266	2.5164	1.3525		1.4734	5.1999	6.6130	6.9292	5.9184	3.9372	4.1972	3.4263	2.1039	1.0926	2.1351
C12	3.8092	4.6080	4.5949	3.7124	2.4090	1.3704	2.5627	3.1042	3.1301	2.5442	1.4734		4.6358	5.6390	5.6154	4.4507	2.4967	4.1676	4.1967	3.4980	2.1600	1.0935
H13	1.0935	2.1351	3.4128	4.1802	4.1818	3.5025	2.0836	2.4691	3.7761	4.9114	5.1999	4.6358		2.3251	4.2294	5.2234	5.2302	2.0902	4.2748	5.8375	6.2668	5.5553
H14	2.1600	1.0926	2.0976	3.4768	4.2082	4.3150	3.4792	4.5259	5.8335	6.7059	6.6130	5.6390	2.3251		2.3813	4.2625	5.2690	4.3773	6.4961	7.7176	7.5807	6.2668
H15	3.4980	2.1039	1.0915	2.1798	3.4572	4.3672	4.3358	5.7583	6.9561	7.4542	6.9292	5.6154	4.2294	2.3813		2.4046	4.2453	5.9618	7.8364	8.5308	7.7176	5.8375
H16	4.1967	3.4263	2.1691	1.0929	2.0822	3.5395	4.2999	5.7602	6.6848	6.7801	5.9184	4.4507	5.2234	4.2625	2.4046		2.3027	6.3075	7.7003	7.8364	6.4961	4.2748
H17	4.1676	4.1972	3.4790	2.0716	1.0937	2.1657	3.5187	4.7103	5.2480	4.9820	3.9372	2.4967	5.2302	5.2690	4.2453	2.3027		5.5436	6.3075	5.9618	4.3773	2.0902
H18	2.4967	3.9372	4.9820	5.2480	4.7103	3.5187	2.1657	1.0937	2.0716	3.4790	4.1972	4.1676	2.0902	4.3773	5.9618	6.3075	5.5436		2.3027	4.2453	5.2690	5.2302
H19	4.4507	5.9184	6.7801	6.6848	5.7602	4.2999	3.5395	2.0822	1.0929	2.1691	3.4263	4.1967	4.2748	6.4961	7.8364	7.7003	6.3075	2.3027		2.4046	4.2625	5.2234
H20	5.6154	6.9292	7.4542	6.9561	5.7583	4.3358	4.3672	3.4572	2.1798	1.0915	2.1039	3.4980	5.8375	7.7176	8.5308	7.8364	5.9618	4.2453	2.4046		2.3813	4.2294
H21	5.6390	6.6130	6.7059	5.8335	4.5259	3.4792	4.3150	4.2082	3.4768	2.0976	1.0926	2.1600	6.2668	7.5807	7.7176	6.4961	4.3773	5.2690	4.2625	2.3813		2.3251
H22	4.6358	5.1999	4.9114	3.7761	2.4691	2.0836	3.5025	4.1818	4.1802	3.4128	2.1351	1.0935	5.5553	6.2668	5.8375	4.2748	2.0902	5.2302	5.2234	4.2294	2.3251

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.348	C1	C2	H14	113.830
C1	C7	C6	125.857	C1	C7	C8	113.691
C2	C1	C7	133.276	C2	C1	H13	111.703
C2	C3	C4	125.885	C2	C3	H15	118.439
C3	C2	H14	117.769	C3	C4	C5	129.140
C3	C4	H16	114.639	C4	C3	H15	115.658
C4	C5	C6	132.881	C4	C5	H17	115.210
C5	C4	H16	116.212	C5	C6	C7	120.421
C5	C6	C12	113.691	C6	C5	H17	111.872
C6	C7	C8	120.421	C6	C12	C11	133.276
C6	C12	H22	115.016	C7	C1	H13	115.016
C7	C6	C12	125.857	C7	C8	C9	132.881
C7	C8	H18	111.872	C8	C9	C10	129.140
C8	C9	H19	116.212	C9	C8	H18	115.210
C9	C10	C11	125.885	C9	C10	H20	115.658
C10	C9	H19	114.639	C10	C11	C12	128.348
C10	C11	H21	117.769	C11	C10	H20	118.439
C11	C12	H22	111.703	C12	C11	H21	113.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)