CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-462.753139
Energy at 298.15K	-462.762984
HF Energy	-462.753139
Nuclear repulsion energy	613.266633

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3065	3.24
2	A	3176	3047	18.37
3	A	3171	3042	1.09
4	A	3154	3026	0.02
5	A	3154	3025	0.47
6	A	1719	1649	3.87
7	A	1667	1599	3.74
8	A	1624	1558	0.68
9	A	1485	1424	0.01
10	A	1447	1388	0.08
11	A	1412	1355	1.27
12	A	1268	1217	0.03
13	A	1251	1200	0.08
14	A	1219	1169	0.47
15	A	1073	1030	1.24
16	A	1006	965	0.75
17	A	998	958	0.32
18	A	975	935	0.24
19	A	907	870	15.88
20	A	895	859	0.18
21	A	829	796	3.41
22	A	783	751	0.23
23	A	727	697	78.92
24	A	667	640	3.44
25	A	583	559	0.01
26	A	431	414	5.65
27	A	384	369	6.31
28	A	357	342	1.02
29	A	292	280	2.49
30	A	128	123	1.31
31	A	70	67	0.00
32	B	3194	3064	59.40
33	B	3177	3048	43.85
34	B	3170	3041	2.91
35	B	3156	3028	4.15
36	B	3153	3025	15.73
37	B	1688	1619	25.93
38	B	1667	1599	68.71
39	B	1594	1529	19.88
40	B	1482	1422	4.47
41	B	1410	1352	5.66
42	B	1335	1280	1.49
43	B	1264	1213	6.42
44	B	1245	1195	1.51
45	B	1143	1097	1.71
46	B	1051	1009	2.59
47	B	1002	962	0.44
48	B	995	955	2.38
49	B	952	913	4.25
50	B	928	890	0.41
51	B	877	841	14.11
52	B	815	782	53.69
53	B	748	718	17.18
54	B	663	636	10.12
55	B	597	573	4.65
56	B	586	562	19.98
57	B	420	403	1.36
58	B	359	345	1.36
59	B	283	271	0.44
60	B	157	151	2.94

Unscaled Zero Point Vibrational Energy (zpe) 39575.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 37968.5 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 PBE1PBE/6-311G**

A	B	C
0.06673	0.02501	0.02000

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	1.045	-0.221
C2	1.115	2.351	-0.668
C3	-0.044	2.996	-0.401
C4	-1.115	2.487	0.415
C5	-1.395	1.202	0.704
C6	-0.735	0.002	0.165
C7	0.735	-0.002	0.165
C8	1.395	-1.202	0.704
C9	1.115	-2.487	0.415
C10	0.044	-2.996	-0.401
C11	-1.115	-2.351	-0.668
C12	-1.509	-1.045	-0.221
H13	2.582	0.864	-0.213
H14	1.875	2.905	-1.214
H15	-0.146	4.020	-0.749
H16	-1.779	3.236	0.842
H17	-2.235	1.009	1.368
H18	2.235	-1.009	1.368
H19	1.779	-3.236	0.842
H20	0.146	-4.020	-0.749
H21	-1.875	-2.905	-1.214
H22	-2.582	-0.864	-0.213

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		1.4356	2.4995	3.0610	3.0518	2.5045	1.3586	2.4332	3.6110	4.3026	4.3155	3.6711	1.0886	2.1398	3.4444	4.0917	4.0676	2.6967	4.4197	5.2720	5.2955	4.5145
C2	1.4356		1.3527	2.4833	3.0831	3.1044	2.5258	3.8197	4.9586	5.4605	5.2050	4.3155	2.1384	1.0873	2.0929	3.3824	4.1442	4.0856	5.8261	6.4454	6.0722	4.9210
C3	2.4995	1.3527		1.4397	2.5031	3.1244	3.1491	4.5732	5.6636	5.9928	5.4605	4.3026	3.3876	2.0861	1.0863	2.1480	3.4468	4.9355	6.6111	7.0273	6.2322	4.6237
C4	3.0610	2.4833	1.4397		1.3467	2.5263	3.1119	4.4717	5.4517	5.6636	4.9586	3.6110	4.0866	3.4311	2.1549	1.0880	2.0852	4.9351	6.4279	6.7297	5.6843	3.7117
C5	3.0518	3.0831	2.5031	1.3467		1.4715	2.5055	3.6829	4.4717	4.5732	3.8197	2.4332	4.0955	4.1563	3.4077	2.0747	1.0881	4.3019	5.4583	5.6351	4.5585	2.5531
C6	2.5045	3.1044	3.1244	2.5263	1.4715		1.4702	2.5055	3.1119	3.1491	2.5258	1.3586	3.4481	4.1405	4.1624	3.4649	2.1701	3.3601	4.1553	4.2178	3.4141	2.0748
C7	1.3586	2.5258	3.1491	3.1119	2.5055	1.4702		1.4715	2.5263	3.1244	3.1044	2.5045	2.0748	3.4141	4.2178	4.1553	3.3601	2.1701	3.4649	4.1624	4.1405	3.4481
C8	2.4332	3.8197	4.5732	4.4717	3.6829	2.5055	1.4715		1.3467	2.5031	3.0831	3.0518	2.5531	4.5585	5.6351	5.4583	4.3019	1.0881	2.0747	3.4077	4.1563	4.0955
C9	3.6110	4.9586	5.6636	5.4517	4.4717	3.1119	2.5263	1.3467		1.4397	2.4833	3.0610	3.7117	5.6843	6.7297	6.4279	4.9351	2.0852	1.0880	2.1549	3.4311	4.0866
C10	4.3026	5.4605	5.9928	5.6636	4.5732	3.1491	3.1244	2.5031	1.4397		1.3527	2.4995	4.6237	6.2322	7.0273	6.6111	4.9355	3.4468	2.1480	1.0863	2.0861	3.3876
C11	4.3155	5.2050	5.4605	4.9586	3.8197	2.5258	3.1044	3.0831	2.4833	1.3527		1.4356	4.9210	6.0722	6.4454	5.8261	4.0856	4.1442	3.3824	2.0929	1.0873	2.1384
C12	3.6711	4.3155	4.3026	3.6110	2.4332	1.3586	2.5045	3.0518	3.0610	2.4995	1.4356		4.5145	5.2955	5.2720	4.4197	2.6967	4.0676	4.0917	3.4444	2.1398	1.0886
H13	1.0886	2.1384	3.3876	4.0866	4.0955	3.4481	2.0748	2.5531	3.7117	4.6237	4.9210	4.5145		2.3811	4.2059	5.0757	5.0721	2.4749	4.3089	5.4842	5.9225	5.4456
H14	2.1398	1.0873	2.0861	3.4311	4.1563	4.1405	3.4141	4.5585	5.6843	6.2322	6.0722	5.2955	2.3811		2.3545	4.2062	5.2115	4.7027	6.4770	7.1530	6.9154	5.9225
H15	3.4444	2.0929	1.0863	2.1549	3.4077	4.1624	4.2178	5.6351	6.7297	7.0273	6.4454	5.2720	4.2059	2.3545		2.4109	4.2325	5.9529	7.6738	8.0453	7.1530	5.4842
H16	4.0917	3.3824	2.1480	1.0880	2.0747	3.4649	4.1553	5.4583	6.4279	6.6111	5.8261	4.4197	5.0757	4.2062	2.4109		2.3337	5.8663	7.3862	7.6738	6.4770	4.3089
H17	4.0676	4.1442	3.4468	2.0852	1.0881	2.1701	3.3601	4.3019	4.9351	4.9355	4.0856	2.6967	5.0721	5.2115	4.2325	2.3337		4.9047	5.8663	5.9529	4.7027	2.4749
H18	2.6967	4.0856	4.9355	4.9351	4.3019	3.3601	2.1701	1.0881	2.0852	3.4468	4.1442	4.0676	2.4749	4.7027	5.9529	5.8663	4.9047		2.3337	4.2325	5.2115	5.0721
H19	4.4197	5.8261	6.6111	6.4279	5.4583	4.1553	3.4649	2.0747	1.0880	2.1480	3.3824	4.0917	4.3089	6.4770	7.6738	7.3862	5.8663	2.3337		2.4109	4.2062	5.0757
H20	5.2720	6.4454	7.0273	6.7297	5.6351	4.2178	4.1624	3.4077	2.1549	1.0863	2.0929	3.4444	5.4842	7.1530	8.0453	7.6738	5.9529	4.2325	2.4109		2.3545	4.2059
H21	5.2955	6.0722	6.2322	5.6843	4.5585	3.4141	4.1405	4.1563	3.4311	2.0861	1.0873	2.1398	5.9225	6.9154	7.1530	6.4770	4.7027	5.2115	4.2062	2.3545		2.3811
H22	4.5145	4.9210	4.6237	3.7117	2.5531	2.0748	3.4481	4.0955	4.0866	3.3876	2.1384	1.0886	5.4456	5.9225	5.4842	4.3089	2.4749	5.0721	5.0757	4.2059	2.3811

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.363	C1	C2	H14	115.336
C1	C7	C6	124.551	C1	C7	C8	118.527
C2	C1	C7	129.351	C2	C1	H13	115.118
C2	C3	C4	125.544	C2	C3	H15	117.795
C3	C2	H14	117.099	C3	C4	C5	127.842
C3	C4	H16	115.672	C4	C3	H15	116.403
C4	C5	C6	127.334	C4	C5	H17	117.445
C5	C4	H16	116.484	C5	C6	C7	116.806
C5	C6	C12	118.527	C6	C5	H17	115.134
C6	C7	C8	116.806	C6	C12	C11	129.351
C6	C12	H22	115.516	C7	C1	H13	115.516
C7	C6	C12	124.551	C7	C8	C9	127.334
C7	C8	H18	115.134	C8	C9	C10	127.842
C8	C9	H19	116.484	C9	C8	H18	117.445
C9	C10	C11	125.544	C9	C10	H20	116.403
C10	C9	H19	115.672	C10	C11	C12	127.363
C10	C11	H21	117.099	C11	C10	H20	117.795
C11	C12	H22	115.118	C12	C11	H21	115.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.093
3	C	-0.130
4	C	-0.084
5	C	-0.127
6	C	-0.032
7	C	-0.032
8	C	-0.127
9	C	-0.084
10	C	-0.130
11	C	-0.093
12	C	-0.103
13	H	0.103
14	H	0.112
15	H	0.111
16	H	0.114
17	H	0.127
18	H	0.127
19	H	0.114
20	H	0.111
21	H	0.112
22	H	0.103

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	0.270	0.270
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.772	-0.922	0.000
y	-0.922	-62.040	0.000
z	0.000	0.000	-73.160

Traceless
	x	y	z
x	3.828	-0.922	0.000
y	-0.922	6.427	0.000
z	0.000	0.000	-10.254

Polar
3z²-r²	-20.508
x²-y²	-1.733
xy	-0.922
xz	0.000
yz	0.000

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

	x	y	z
x	19.626	0.029	0.000
y	0.029	30.711	0.000
z	0.000	0.000	10.916

<r²> (average value of r²) Å²

<r²>	543.162
(<r²>)^1/2	23.306

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)