CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-463.137935
Energy at 298.15K	-463.147801
HF Energy	-463.137935
Nuclear repulsion energy	603.999007

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3077	2.11
2	A	3176	3053	26.77
3	A	3170	3047	0.50
4	A	3150	3028	0.48
5	A	3148	3026	0.04
6	A	1692	1626	2.34
7	A	1643	1580	3.27
8	A	1586	1525	2.31
9	A	1488	1430	0.08
10	A	1473	1416	0.01
11	A	1428	1372	1.38
12	A	1297	1246	0.02
13	A	1286	1237	0.03
14	A	1242	1194	0.37
15	A	1066	1025	1.13
16	A	1031	991	1.54
17	A	1019	980	0.41
18	A	974	936	0.05
19	A	931	894	25.49
20	A	899	864	3.65
21	A	831	798	10.90
22	A	800	769	3.75
23	A	742	713	121.81
24	A	641	616	2.73
25	A	585	563	0.00
26	A	425	408	10.12
27	A	396	381	7.20
28	A	370	355	1.62
29	A	306	294	4.16
30	A	127	122	1.76
31	A	61	58	0.04
32	B	3200	3075	112.95
33	B	3178	3055	96.29
34	B	3167	3044	4.28
35	B	3153	3031	10.37
36	B	3147	3025	18.43
37	B	1664	1600	38.44
38	B	1645	1581	91.73
39	B	1578	1517	49.73
40	B	1485	1427	10.06
41	B	1431	1375	6.71
42	B	1374	1321	2.61
43	B	1305	1255	12.48
44	B	1267	1217	1.71
45	B	1137	1093	1.79
46	B	1056	1015	3.07
47	B	1029	989	0.11
48	B	1020	980	3.88
49	B	950	913	4.74
50	B	926	890	3.54
51	B	898	863	11.58
52	B	836	804	55.75
53	B	762	733	15.22
54	B	668	642	10.58
55	B	604	581	22.59
56	B	590	567	0.72
57	B	433	416	1.17
58	B	359	345	1.26
59	B	288	277	0.44
60	B	167	161	3.13

Unscaled Zero Point Vibrational Energy (zpe) 39749.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 38207.5 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 B3LYP/LANL2DZ

A	B	C
0.06593	0.02411	0.01882

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.531	1.092	-0.188
C2	1.168	2.445	-0.564
C3	-0.018	3.094	-0.335
C4	-1.168	2.532	0.357
C5	-1.459	1.218	0.590
C6	-0.743	-0.003	0.133
C7	0.743	0.003	0.133
C8	1.459	-1.218	0.590
C9	1.168	-2.532	0.357
C10	0.018	-3.094	-0.335
C11	-1.168	-2.445	-0.564
C12	-1.531	-1.092	-0.188
H13	2.606	0.905	-0.183
H14	1.970	3.024	-1.022
H15	-0.092	4.142	-0.623
H16	-1.892	3.259	0.727
H17	-2.375	1.013	1.146
H18	2.375	-1.013	1.146
H19	1.892	-3.259	0.727
H20	0.092	-4.142	-0.623
H21	-1.970	-3.024	-1.022
H22	-2.606	-0.905	-0.183

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		1.4500	2.5356	3.1066	3.0918	2.5443	1.3819	2.4388	3.6829	4.4540	4.4648	3.7614	1.0913	2.1499	3.4822	4.1532	4.1280	2.6313	4.4610	5.4460	5.4681	4.5936
C2	1.4500		1.3714	2.5117	3.1200	3.1824	2.5742	3.8513	5.0611	5.6616	5.4183	4.4648	2.1413	1.0906	2.1148	3.4195	4.1861	4.0420	5.8926	6.6742	6.3217	5.0598
C3	2.5356	1.3714		1.4546	2.5398	3.2154	3.2176	4.6513	5.7913	6.1888	5.6616	4.4540	3.4211	2.1046	1.0893	2.1603	3.4756	4.9790	6.7188	7.2430	6.4592	4.7656
C4	3.1066	2.5117	1.4546		1.3657	2.5802	3.1772	4.5843	5.5764	5.7913	5.0611	3.6829	4.1448	3.4623	2.1701	1.0912	2.0947	5.0732	6.5601	6.8623	5.7809	3.7644
C5	3.0918	3.1200	2.5398	1.3657		1.4877	2.5560	3.8012	4.5843	4.6513	3.8513	2.4388	4.1496	4.1972	3.4480	2.0908	1.0912	4.4704	5.5941	5.7105	4.5671	2.5337
C6	2.5443	3.1824	3.2154	2.5802	1.4877		1.4859	2.5560	3.1772	3.2176	2.5742	1.3819	3.4841	4.2260	4.2636	3.5094	2.1732	3.4303	4.2306	4.2895	3.4593	2.0936
C7	1.3819	2.5742	3.2176	3.1772	2.5560	1.4859		1.4877	2.5802	3.2154	3.1824	2.5443	2.0936	3.4593	4.2895	4.2306	3.4303	2.1732	3.5094	4.2636	4.2260	3.4841
C8	2.4388	3.8513	4.6513	4.5843	3.8012	2.5560	1.4877		1.3657	2.5398	3.1200	3.0918	2.5337	4.5671	5.7105	5.5941	4.4704	1.0912	2.0908	3.4480	4.1972	4.1496
C9	3.6829	5.0611	5.7913	5.5764	4.5843	3.1772	2.5802	1.3657		1.4546	2.5117	3.1066	3.7644	5.7809	6.8623	6.5601	5.0732	2.0947	1.0912	2.1701	3.4623	4.1448
C10	4.4540	5.6616	6.1888	5.7913	4.6513	3.2176	3.2154	2.5398	1.4546		1.3714	2.5356	4.7656	6.4592	7.2430	6.7188	4.9790	3.4756	2.1603	1.0893	2.1046	3.4211
C11	4.4648	5.4183	5.6616	5.0611	3.8513	2.5742	3.1824	3.1200	2.5117	1.3714		1.4500	5.0598	6.3217	6.6742	5.8926	4.0420	4.1861	3.4195	2.1148	1.0906	2.1413
C12	3.7614	4.4648	4.4540	3.6829	2.4388	1.3819	2.5443	3.0918	3.1066	2.5356	1.4500		4.5936	5.4681	5.4460	4.4610	2.6313	4.1280	4.1532	3.4822	2.1499	1.0913
H13	1.0913	2.1413	3.4211	4.1448	4.1496	3.4841	2.0936	2.5337	3.7644	4.7656	5.0598	4.5936		2.3668	4.2374	5.1581	5.1563	2.3450	4.3213	5.6551	6.0892	5.5169
H14	2.1499	1.0906	2.1046	3.4623	4.1972	4.2260	3.4593	4.5671	5.7809	6.4592	6.3217	5.4681	2.3668		2.3792	4.2462	5.2558	4.6007	6.5227	7.4191	7.2187	6.0892
H15	3.4822	2.1148	1.0893	2.1701	3.4480	4.2636	4.2895	5.7105	6.8623	7.2430	6.6742	5.4460	4.2374	2.3792		2.4172	4.2583	5.9827	7.7806	8.2862	7.4191	5.6551
H16	4.1532	3.4195	2.1603	1.0912	2.0908	3.5094	4.2306	5.5941	6.5601	6.7188	5.8926	4.4610	5.1581	4.2462	2.4172		2.3352	6.0525	7.5370	7.7806	6.5227	4.3213
H17	4.1280	4.1861	3.4756	2.0947	1.0912	2.1732	3.4303	4.4704	5.0732	4.9790	4.0420	2.6313	5.1563	5.2558	4.2583	2.3352		5.1635	6.0525	5.9827	4.6007	2.3450
H18	2.6313	4.0420	4.9790	5.0732	4.4704	3.4303	2.1732	1.0912	2.0947	3.4756	4.1861	4.1280	2.3450	4.6007	5.9827	6.0525	5.1635		2.3352	4.2583	5.2558	5.1563
H19	4.4610	5.8926	6.7188	6.5601	5.5941	4.2306	3.5094	2.0908	1.0912	2.1603	3.4195	4.1532	4.3213	6.5227	7.7806	7.5370	6.0525	2.3352		2.4172	4.2462	5.1581
H20	5.4460	6.6742	7.2430	6.8623	5.7105	4.2895	4.2636	3.4480	2.1701	1.0893	2.1148	3.4822	5.6551	7.4191	8.2862	7.7806	5.9827	4.2583	2.4172		2.3792	4.2374
H21	5.4681	6.3217	6.4592	5.7809	4.5671	3.4593	4.2260	4.1972	3.4623	2.1046	1.0906	2.1499	6.0892	7.2187	7.4191	6.5227	4.6007	5.2558	4.2462	2.3792		2.3668
H22	4.5936	5.0598	4.7656	3.7644	2.5337	2.0936	3.4841	4.1496	4.1448	3.4211	2.1413	1.0913	5.5169	6.0892	5.6551	4.3213	2.3450	5.1563	5.1581	4.2374	2.3668

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.958	C1	C2	H14	114.869
C1	C7	C6	125.002	C1	C7	C8	116.346
C2	C1	C7	130.717	C2	C1	H13	114.095
C2	C3	C4	125.418	C2	C3	H15	118.056
C3	C2	H14	117.021	C3	C4	C5	128.433
C3	C4	H16	115.370	C4	C3	H15	116.361
C4	C5	C6	129.399	C4	C5	H17	116.547
C5	C4	H16	116.195	C5	C6	C7	118.538
C5	C6	C12	116.346	C6	C5	H17	113.969
C6	C7	C8	118.538	C6	C12	C11	130.717
C6	C12	H22	115.167	C7	C1	H13	115.167
C7	C6	C12	125.002	C7	C8	C9	129.399
C7	C8	H18	113.969	C8	C9	C10	128.433
C8	C9	H19	116.195	C9	C8	H18	116.547
C9	C10	C11	125.418	C9	C10	H20	116.361
C10	C9	H19	115.370	C10	C11	C12	127.958
C10	C11	H21	117.021	C11	C10	H20	118.056
C11	C12	H22	114.095	C12	C11	H21	114.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	-0.187
3	C	-0.237
4	C	-0.173
5	C	-0.360
6	C	0.338
7	C	0.338
8	C	-0.360
9	C	-0.173
10	C	-0.237
11	C	-0.187
12	C	-0.399
13	H	0.209
14	H	0.197
15	H	0.204
16	H	0.199
17	H	0.209
18	H	0.209
19	H	0.199
20	H	0.204
21	H	0.197
22	H	0.209

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.264	0.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.326	-0.947	0.000
y	-0.947	-61.044	0.000
z	0.000	0.000	-74.930

Traceless
	x	y	z
x	5.661	-0.947	0.000
y	-0.947	7.584	0.000
z	0.000	0.000	-13.245

Polar
3z²-r²	-26.490
x²-y²	-1.282
xy	-0.947
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	19.272	0.406	0.000
y	0.406	32.061	0.000
z	0.000	0.000	9.464

<r²> (average value of r²) Å²

<r²>	565.423
(<r²>)^1/2	23.779

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)