CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-460.231005
Energy at 298.15K	-460.241561
HF Energy	-460.231005
Nuclear repulsion energy	615.122921

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3342	3023	1.59
2	A	3330	3012	48.97
3	A	3318	3001	0.42
4	A	3304	2988	0.53
5	A	3301	2986	0.60
6	A	1878	1698	5.63
7	A	1818	1644	1.67
8	A	1798	1626	0.02
9	A	1595	1443	0.06
10	A	1558	1409	0.36
11	A	1530	1384	1.18
12	A	1363	1233	0.00
13	A	1353	1223	0.14
14	A	1304	1179	0.31
15	A	1117	1011	0.19
16	A	1115	1008	1.10
17	A	1103	997	0.20
18	A	1017	920	7.94
19	A	1006	910	11.90
20	A	961	870	3.96
21	A	903	817	2.51
22	A	852	771	1.89
23	A	788	713	75.37
24	A	703	635	2.48
25	A	613	555	0.17
26	A	469	424	7.45
27	A	421	381	6.73
28	A	378	342	0.35
29	A	313	283	1.35
30	A	142	129	1.37
31	A	82	74	0.01
32	B	3341	3021	130.00
33	B	3331	3013	83.09
34	B	3316	2999	20.27
35	B	3307	2991	3.34
36	B	3300	2985	15.48
37	B	1841	1665	5.43
38	B	1825	1651	17.13
39	B	1746	1579	10.40
40	B	1594	1442	1.85
41	B	1533	1387	0.66
42	B	1453	1315	0.63
43	B	1363	1233	1.78
44	B	1344	1216	0.58
45	B	1189	1075	0.51
46	B	1118	1011	0.22
47	B	1111	1004	0.45
48	B	1103	997	0.96
49	B	1028	930	1.30
50	B	979	885	0.92
51	B	951	860	17.85
52	B	880	796	42.40
53	B	829	750	26.83
54	B	718	649	20.95
55	B	652	590	8.85
56	B	622	563	6.96
57	B	452	409	1.89
58	B	391	354	2.83
59	B	298	269	0.22
60	B	187	169	1.11

Unscaled Zero Point Vibrational Energy (zpe) 42288.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 38245.8 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 HF/6-311G*

A	B	C
0.06601	0.02528	0.02043

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

Geometric Data calculated at HF/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.998	-0.219
C2	1.092	2.301	-0.727
C3	-0.031	2.955	-0.435
C4	-1.092	2.489	0.454
C5	-1.393	1.229	0.747
C6	-0.744	0.015	0.190
C7	0.744	-0.015	0.190
C8	1.393	-1.229	0.747
C9	1.092	-2.489	0.454
C10	0.031	-2.955	-0.435
C11	-1.092	-2.301	-0.727
C12	-1.509	-0.998	-0.219
H13	2.575	0.845	-0.192
H14	1.811	2.801	-1.353
H15	-0.160	3.943	-0.843
H16	-1.700	3.260	0.898
H17	-2.209	1.051	1.428
H18	2.209	-1.051	1.428
H19	1.700	-3.260	0.898
H20	0.160	-3.943	-0.843
H21	-1.811	-2.801	-1.353
H22	-2.575	-0.845	-0.192

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		1.4589	2.4992	3.0718	3.0670	2.4910	1.3343	2.4308	3.5760	4.2257	4.2316	3.6180	1.0782	2.1511	3.4418	4.0809	4.0661	2.7207	4.4065	5.1600	5.1713	4.4808
C2	1.4589		1.3318	2.4892	3.0815	3.0714	2.5156	3.8374	4.9333	5.3698	5.0940	4.2316	2.1465	1.0772	2.0682	3.3689	4.1350	4.1383	5.8253	6.3144	5.9034	4.8613
C3	2.4992	1.3318		1.4601	2.4961	3.0885	3.1328	4.5754	5.6291	5.9100	5.3698	4.2257	3.3625	2.0647	1.0769	2.1571	3.4406	4.9534	6.5877	6.9127	6.0941	4.5792
C4	3.0718	2.4892	1.4601		1.3281	2.5118	3.1160	4.4817	5.4357	5.6291	4.9333	3.5760	4.0704	3.4339	2.1597	1.0776	2.0651	4.9369	6.4062	6.6799	5.6359	3.7058
C5	3.0670	3.0815	2.4961	1.3281		1.4851	2.5347	3.7158	4.4817	4.5754	3.8374	2.4308	4.0963	4.1414	3.3785	2.0593	1.0773	4.3169	5.4535	5.6299	4.5637	2.5655
C6	2.4910	3.0714	3.0885	2.5118	1.4851		1.4874	2.5347	3.1160	3.1328	2.5156	1.3343	3.4423	4.0827	4.1030	3.4557	2.1797	3.3742	4.1470	4.1899	3.3843	2.0596
C7	1.3343	2.5156	3.1328	3.1160	2.5347	1.4874		1.4851	2.5118	3.0885	3.0714	2.4910	2.0596	3.3843	4.1899	4.1470	3.3742	2.1797	3.4557	4.1030	4.0827	3.4423
C8	2.4308	3.8374	4.5754	4.4817	3.7158	2.5347	1.4851		1.3281	2.4961	3.0815	3.0670	2.5655	4.5637	5.6299	5.4535	4.3169	1.0773	2.0593	3.3785	4.1414	4.0963
C9	3.5760	4.9333	5.6291	5.4357	4.4817	3.1160	2.5118	1.3281		1.4601	2.4892	3.0718	3.7058	5.6359	6.6799	6.4062	4.9369	2.0651	1.0776	2.1597	3.4339	4.0704
C10	4.2257	5.3698	5.9100	5.6291	4.5754	3.1328	3.0885	2.4961	1.4601		1.3318	2.4992	4.5792	6.0941	6.9127	6.5877	4.9534	3.4406	2.1571	1.0769	2.0647	3.3625
C11	4.2316	5.0940	5.3698	4.9333	3.8374	2.5156	3.0714	3.0815	2.4892	1.3318		1.4589	4.8613	5.9034	6.3144	5.8253	4.1383	4.1350	3.3689	2.0682	1.0772	2.1465
C12	3.6180	4.2316	4.2257	3.5760	2.4308	1.3343	2.4910	3.0670	3.0718	2.4992	1.4589		4.4808	5.1713	5.1600	4.4065	2.7207	4.0661	4.0809	3.4418	2.1511	1.0782
H13	1.0782	2.1465	3.3625	4.0704	4.0963	3.4423	2.0596	2.5655	3.7058	4.5792	4.8613	4.4808		2.3995	4.1841	5.0295	5.0552	2.5204	4.3365	5.4020	5.8210	5.4210
H14	2.1511	1.0772	2.0647	3.4339	4.1414	4.0827	3.3843	4.5637	5.6359	6.0941	5.9034	5.1713	2.3995		2.3352	4.1960	5.1923	4.7674	6.4662	6.9617	6.6709	5.8210
H15	3.4418	2.0682	1.0769	2.1597	3.3785	4.1030	4.1899	5.6299	6.6799	6.9127	6.3144	5.1600	4.1841	2.3352		2.4222	4.2094	5.9758	7.6403	7.8927	6.9617	5.4020
H16	4.0809	3.3689	2.1571	1.0776	2.0593	3.4557	4.1470	5.4535	6.4062	6.5877	5.8253	4.4065	5.0295	4.1960	2.4222		2.3282	5.8429	7.3529	7.6403	6.4662	4.3365
H17	4.0661	4.1350	3.4406	2.0651	1.0773	2.1797	3.3742	4.3169	4.9369	4.9534	4.1383	2.7207	5.0552	5.1923	4.2094	2.3282		4.8920	5.8429	5.9758	4.7674	2.5204
H18	2.7207	4.1383	4.9534	4.9369	4.3169	3.3742	2.1797	1.0773	2.0651	3.4406	4.1350	4.0661	2.5204	4.7674	5.9758	5.8429	4.8920		2.3282	4.2094	5.1923	5.0552
H19	4.4065	5.8253	6.5877	6.4062	5.4535	4.1470	3.4557	2.0593	1.0776	2.1571	3.3689	4.0809	4.3365	6.4662	7.6403	7.3529	5.8429	2.3282		2.4222	4.1960	5.0295
H20	5.1600	6.3144	6.9127	6.6799	5.6299	4.1899	4.1030	3.3785	2.1597	1.0769	2.0682	3.4418	5.4020	6.9617	7.8927	7.6403	5.9758	4.2094	2.4222		2.3352	4.1841
H21	5.1713	5.9034	6.0941	5.6359	4.5637	3.3843	4.0827	4.1414	3.4339	2.0647	1.0772	2.1511	5.8210	6.6709	6.9617	6.4662	4.7674	5.1923	4.1960	2.3352		2.3995
H22	4.4808	4.8613	4.5792	3.7058	2.5655	2.0596	3.4423	4.0963	4.0704	3.3625	2.1465	1.0782	5.4210	5.8210	5.4020	4.3365	2.5204	5.0552	5.0295	4.1841	2.3995

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.092	C1	C2	H14	115.198
C1	C7	C6	123.877	C1	C7	C8	119.026
C2	C1	C7	128.419	C2	C1	H13	114.736
C2	C3	C4	126.086	C2	C3	H15	117.941
C3	C2	H14	117.584	C3	C4	C5	127.013
C3	C4	H16	115.610	C4	C3	H15	115.885
C4	C5	C6	126.379	C4	C5	H17	117.935
C5	C4	H16	117.366	C5	C6	C7	117.020
C5	C6	C12	119.026	C6	C5	H17	115.650
C6	C7	C8	117.020	C6	C12	C11	128.419
C6	C12	H22	116.837	C7	C1	H13	116.837
C7	C6	C12	123.877	C7	C8	C9	126.379
C7	C8	H18	115.650	C8	C9	C10	127.013
C8	C9	H19	117.366	C9	C8	H18	117.935
C9	C10	C11	126.086	C9	C10	H20	115.885
C10	C9	H19	115.610	C10	C11	C12	127.092
C10	C11	H21	117.584	C11	C10	H20	117.941
C11	C12	H22	114.736	C12	C11	H21	115.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	C	-0.209
3	C	-0.233
4	C	-0.187
5	C	-0.259
6	C	0.036
7	C	0.036
8	C	-0.259
9	C	-0.187
10	C	-0.233
11	C	-0.209
12	C	-0.236
13	H	0.214
14	H	0.215
15	H	0.216
16	H	0.217
17	H	0.226
18	H	0.226
19	H	0.217
20	H	0.216
21	H	0.215
22	H	0.214

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	0.151	0.151
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.101	-0.957	0.000
y	-0.957	-63.286	0.000
z	0.000	0.000	-73.972

Traceless
	x	y	z
x	3.528	-0.957	0.000
y	-0.957	6.251	0.000
z	0.000	0.000	-9.779

Polar
3z²-r²	-19.558
x²-y²	-1.815
xy	-0.957
xz	0.000
yz	0.000

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

	x	y	z
x	18.057	0.464	0.000
y	0.464	27.045	0.000
z	0.000	0.000	10.690

<r²> (average value of r²) Å²

<r²>	537.458
(<r²>)^1/2	23.183

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HF/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: HF/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)