CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-73.617875
Energy at 298.15K	-73.627747
HF Energy	-73.617875
Nuclear repulsion energy	298.091310

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3072	2.98
2	A	3130	3050	32.56
3	A	3124	3044	1.01
4	A	3104	3024	0.43
5	A	3102	3023	0.05
6	A	1668	1625	2.65
7	A	1616	1574	3.10
8	A	1562	1523	1.97
9	A	1474	1436	0.05
10	A	1463	1425	0.00
11	A	1419	1382	1.09
12	A	1281	1249	0.01
13	A	1271	1238	0.05
14	A	1224	1193	0.52
15	A	1049	1022	1.09
16	A	1023	997	1.43
17	A	1007	982	0.62
18	A	957	932	0.00
19	A	923	900	20.20
20	A	894	871	4.11
21	A	829	808	9.73
22	A	793	773	4.82
23	A	741	722	100.24
24	A	633	617	1.93
25	A	575	561	0.10
26	A	419	409	8.00
27	A	390	380	5.12
28	A	362	353	1.48
29	A	299	291	2.85
30	A	125	122	1.42
31	A	59	57	0.04
32	B	3151	3071	140.73
33	B	3131	3051	122.71
34	B	3121	3041	4.24
35	B	3107	3028	11.22
36	B	3100	3021	19.55
37	B	1639	1598	22.85
38	B	1618	1577	103.05
39	B	1549	1510	38.52
40	B	1479	1441	6.54
41	B	1424	1388	5.37
42	B	1357	1322	2.76
43	B	1289	1256	13.30
44	B	1254	1222	0.74
45	B	1119	1091	2.07
46	B	1039	1013	1.83
47	B	1021	995	0.19
48	B	1008	982	4.13
49	B	943	918	3.52
50	B	911	888	2.81
51	B	893	870	12.73
52	B	834	812	57.15
53	B	758	739	12.56
54	B	661	644	8.31
55	B	596	581	22.45
56	B	581	566	0.81
57	B	428	417	1.09
58	B	352	343	1.07
59	B	282	275	0.29
60	B	162	158	3.40

Unscaled Zero Point Vibrational Energy (zpe) 39236.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 38236.2 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/CEP-121G

A	B	C
0.06524	0.02391	0.01870

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	1.094	-0.193
C2	1.170	2.451	-0.577
C3	-0.019	3.103	-0.342
C4	-1.170	2.543	0.365
C5	-1.463	1.225	0.605
C6	-0.748	-0.002	0.132
C7	0.748	0.002	0.132
C8	1.463	-1.225	0.605
C9	1.170	-2.543	0.365
C10	0.019	-3.103	-0.342
C11	-1.170	-2.451	-0.577
C12	-1.538	-1.094	-0.193
H13	2.614	0.906	-0.186
H14	1.970	3.029	-1.042
H15	-0.094	4.150	-0.636
H16	-1.889	3.273	0.742
H17	-2.374	1.021	1.171
H18	2.374	-1.021	1.171
H19	1.889	-3.273	0.742
H20	0.094	-4.150	-0.636
H21	-1.970	-3.029	-1.042
H22	-2.614	-0.906	-0.186

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		1.4583	2.5467	3.1224	3.1083	2.5558	1.3868	2.4532	3.6974	4.4660	4.4779	3.7751	1.0919	2.1573	3.4932	4.1682	4.1439	2.6513	4.4793	5.4566	5.4799	4.6088
C2	1.4583		1.3761	2.5245	3.1358	3.1936	2.5850	3.8728	5.0824	5.6776	5.4329	4.4779	2.1510	1.0912	2.1182	3.4313	4.2025	4.0694	5.9182	6.6885	6.3336	5.0739
C3	2.5467	1.3761		1.4627	2.5514	3.2244	3.2298	4.6717	5.8131	6.2066	5.6776	4.4660	3.4329	2.1102	1.0898	2.1683	3.4887	5.0022	6.7433	7.2598	6.4733	4.7783
C4	3.1224	2.5245	1.4627		1.3711	2.5900	3.1923	4.6031	5.5986	5.8131	5.0824	3.6974	4.1600	3.4758	2.1776	1.0918	2.1011	5.0904	6.5825	6.8843	5.8023	3.7791
C5	3.1083	3.1358	2.5514	1.3711		1.4966	2.5703	3.8160	4.6031	4.6717	3.8728	2.4532	4.1652	4.2137	3.4594	2.0965	1.0918	4.4817	5.6115	5.7318	4.5900	2.5478
C6	2.5558	3.1936	3.2244	2.5900	1.4966		1.4954	2.5703	3.1923	3.2298	2.5850	1.3868	3.4966	4.2371	4.2722	3.5213	2.1839	3.4442	4.2459	4.3018	3.4697	2.0981
C7	1.3868	2.5850	3.2298	3.1923	2.5703	1.4954		1.4966	2.5900	3.2244	3.1936	2.5558	2.0981	3.4697	4.3018	4.2459	3.4442	2.1839	3.5213	4.2722	4.2371	3.4966
C8	2.4532	3.8728	4.6717	4.6031	3.8160	2.5703	1.4966		1.3711	2.5514	3.1358	3.1083	2.5478	4.5900	5.7318	5.6115	4.4817	1.0918	2.0965	3.4594	4.2137	4.1652
C9	3.6974	5.0824	5.8131	5.5986	4.6031	3.1923	2.5900	1.3711		1.4627	2.5245	3.1224	3.7791	5.8023	6.8843	6.5825	5.0904	2.1011	1.0918	2.1776	3.4758	4.1600
C10	4.4660	5.6776	6.2066	5.8131	4.6717	3.2298	3.2244	2.5514	1.4627		1.3761	2.5467	4.7783	6.4733	7.2598	6.7433	5.0022	3.4887	2.1683	1.0898	2.1102	3.4329
C11	4.4779	5.4329	5.6776	5.0824	3.8728	2.5850	3.1936	3.1358	2.5245	1.3761		1.4583	5.0739	6.3336	6.6885	5.9182	4.0694	4.2025	3.4313	2.1182	1.0912	2.1510
C12	3.7751	4.4779	4.4660	3.6974	2.4532	1.3868	2.5558	3.1083	3.1224	2.5467	1.4583		4.6088	5.4799	5.4566	4.4793	2.6513	4.1439	4.1682	3.4932	2.1573	1.0919
H13	1.0919	2.1510	3.4329	4.1600	4.1652	3.4966	2.0981	2.5478	3.7791	4.7783	5.0739	4.6088		2.3783	4.2499	5.1716	5.1705	2.3686	4.3414	5.6665	6.1019	5.5331
H14	2.1573	1.0912	2.1102	3.4758	4.2137	4.2371	3.4697	4.5900	5.8023	6.4733	6.3336	5.4799	2.3783		2.3842	4.2591	5.2730	4.6328	6.5502	7.4308	7.2268	6.1019
H15	3.4932	2.1182	1.0898	2.1776	3.4594	4.2722	4.3018	5.7318	6.8843	7.2598	6.6885	5.4566	4.2499	2.3842		2.4266	4.2722	6.0078	7.8059	8.3016	7.4308	5.6665
H16	4.1682	3.4313	2.1683	1.0918	2.0965	3.5213	4.2459	5.6115	6.5825	6.7433	5.9182	4.4793	5.1716	4.2591	2.4266		2.3434	6.0663	7.5586	7.8059	6.5502	4.3414
H17	4.1439	4.2025	3.4887	2.1011	1.0918	2.1839	3.4442	4.4817	5.0904	5.0022	4.0694	2.6513	5.1705	5.2730	4.2722	2.3434		5.1684	6.0663	6.0078	4.6328	2.3686
H18	2.6513	4.0694	5.0022	5.0904	4.4817	3.4442	2.1839	1.0918	2.1011	3.4887	4.2025	4.1439	2.3686	4.6328	6.0078	6.0663	5.1684		2.3434	4.2722	5.2730	5.1705
H19	4.4793	5.9182	6.7433	6.5825	5.6115	4.2459	3.5213	2.0965	1.0918	2.1683	3.4313	4.1682	4.3414	6.5502	7.8059	7.5586	6.0663	2.3434		2.4266	4.2591	5.1716
H20	5.4566	6.6885	7.2598	6.8843	5.7318	4.3018	4.2722	3.4594	2.1776	1.0898	2.1182	3.4932	5.6665	7.4308	8.3016	7.8059	6.0078	4.2722	2.4266		2.3842	4.2499
H21	5.4799	6.3336	6.4733	5.8023	4.5900	3.4697	4.2371	4.2137	3.4758	2.1102	1.0912	2.1573	6.1019	7.2268	7.4308	6.5502	4.6328	5.2730	4.2591	2.3842		2.3783
H22	4.6088	5.0739	4.7783	3.7791	2.5478	2.0981	3.4966	4.1652	4.1600	3.4329	2.1510	1.0919	5.5331	6.1019	5.6665	4.3414	2.3686	5.1705	5.1716	4.2499	2.3783

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.901	C1	C2	H14	114.829
C1	C7	C6	124.893	C1	C7	C8	116.549
C2	C1	C7	130.601	C2	C1	H13	114.245
C2	C3	C4	125.539	C2	C3	H15	117.950
C3	C2	H14	117.115	C3	C4	C5	128.368
C3	C4	H16	115.397	C4	C3	H15	116.344
C4	C5	C6	129.096	C4	C5	H17	116.642
C5	C4	H16	116.233	C5	C6	C7	118.420
C5	C6	C12	116.549	C6	C5	H17	114.160
C6	C7	C8	118.420	C6	C12	C11	130.601
C6	C12	H22	115.134	C7	C1	H13	115.134
C7	C6	C12	124.893	C7	C8	C9	129.096
C7	C8	H18	114.160	C8	C9	C10	128.368
C8	C9	H19	116.233	C9	C8	H18	116.642
C9	C10	C11	125.539	C9	C10	H20	116.344
C10	C9	H19	115.397	C10	C11	C12	127.901
C10	C11	H21	117.115	C11	C10	H20	117.950
C11	C12	H22	114.245	C12	C11	H21	114.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.387
2	C	-0.065
3	C	-0.169
4	C	-0.058
5	C	-0.311
6	C	0.298
7	C	0.298
8	C	-0.311
9	C	-0.058
10	C	-0.169
11	C	-0.065
12	C	-0.387
13	H	0.144
14	H	0.132
15	H	0.132
16	H	0.134
17	H	0.151
18	H	0.151
19	H	0.134
20	H	0.132
21	H	0.132
22	H	0.144

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	0.235	0.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.991	-0.918	0.000
y	-0.918	-62.657	0.000
z	0.000	0.000	-75.301

Traceless
	x	y	z
x	4.988	-0.918	0.000
y	-0.918	6.990	0.000
z	0.000	0.000	-11.977

Polar
3z²-r²	-23.955
x²-y²	-1.335
xy	-0.918
xz	0.000
yz	0.000

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

	x	y	z
x	21.090	0.393	0.000
y	0.393	34.079	0.000
z	0.000	0.000	10.636

<r²> (average value of r²) Å²

<r²>	435.629
(<r²>)^1/2	20.872

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/CEP-121G

States and conformations

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All results from a given calculation for C12H10 (Heptalene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)