CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-460.020292
Energy at 298.15K	-460.030976
HF Energy	-460.020292
Nuclear repulsion energy	611.368194

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3387	3049	3.29
2	A	3370	3034	47.14
3	A	3357	3023	1.39
4	A	3341	3009	0.13
5	A	3340	3007	0.83
6	A	1865	1680	5.74
7	A	1810	1630	3.03
8	A	1799	1620	0.02
9	A	1603	1443	0.01
10	A	1581	1424	0.13
11	A	1549	1394	1.67
12	A	1389	1251	0.11
13	A	1384	1246	0.09
14	A	1320	1189	0.82
15	A	1155	1040	0.30
16	A	1147	1033	1.17
17	A	1120	1008	0.49
18	A	1049	945	19.63
19	A	1018	917	7.47
20	A	976	878	6.14
21	A	921	830	5.02
22	A	873	786	5.07
23	A	809	729	113.67
24	A	701	631	3.22
25	A	625	562	0.20
26	A	476	429	11.21
27	A	433	389	8.73
28	A	386	348	0.39
29	A	320	288	2.82
30	A	144	130	2.09
31	A	81	73	0.01
32	B	3385	3048	145.34
33	B	3371	3035	92.34
34	B	3355	3021	14.66
35	B	3344	3011	7.29
36	B	3339	3006	18.29
37	B	1833	1650	21.49
38	B	1813	1633	13.48
39	B	1745	1572	25.86
40	B	1603	1444	3.28
41	B	1550	1396	1.80
42	B	1476	1329	0.48
43	B	1395	1256	1.88
44	B	1367	1231	2.42
45	B	1205	1085	0.34
46	B	1155	1040	0.25
47	B	1144	1030	0.82
48	B	1120	1008	1.77
49	B	1057	952	2.95
50	B	989	891	0.36
51	B	973	876	16.95
52	B	902	813	48.05
53	B	847	762	32.57
54	B	733	660	21.19
55	B	666	599	11.31
56	B	632	569	7.93
57	B	462	416	1.54
58	B	398	358	2.52
59	B	303	273	0.29
60	B	191	172	1.35

Unscaled Zero Point Vibrational Energy (zpe) 42841.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 38574.5 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 HF/SDD

A	B	C
0.06560	0.02491	0.02000

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

Geometric Data calculated at HF/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	1.018	-0.217
C2	1.110	2.333	-0.704
C3	-0.030	2.991	-0.420
C4	-1.110	2.506	0.437
C5	-1.409	1.230	0.726
C6	-0.745	0.012	0.187
C7	0.745	-0.012	0.187
C8	1.409	-1.230	0.726
C9	1.110	-2.506	0.437
C10	0.030	-2.991	-0.420
C11	-1.110	-2.333	-0.704
C12	-1.518	-1.018	-0.217
H13	2.582	0.859	-0.197
H14	1.845	2.845	-1.299
H15	-0.147	3.988	-0.804
H16	-1.738	3.268	0.865
H17	-2.240	1.046	1.383
H18	2.240	-1.046	1.383
H19	1.738	-3.268	0.865
H20	0.147	-3.988	-0.804
H21	-1.845	-2.845	-1.299
H22	-2.582	-0.859	-0.197

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		1.4608	2.5162	3.0906	3.0818	2.5090	1.3488	2.4397	3.6071	4.2807	4.2864	3.6548	1.0760	2.1490	3.4552	4.1029	4.0840	2.7092	4.4250	5.2231	5.2344	4.5090
C2	1.4608		1.3466	2.5028	3.0993	3.1024	2.5346	3.8509	4.9721	5.4401	5.1678	4.2864	2.1435	1.0750	2.0805	3.3835	4.1516	4.1292	5.8499	6.3949	5.9918	4.9072
C3	2.5162	1.3466		1.4621	2.5131	3.1235	3.1598	4.6044	5.6795	5.9823	5.4401	4.2807	3.3788	2.0754	1.0746	2.1556	3.4525	4.9701	6.6293	6.9916	6.1746	4.6245
C4	3.0906	2.5028	1.4621		1.3421	2.5338	3.1378	4.5155	5.4827	5.6795	4.9721	3.6071	4.0927	3.4441	2.1598	1.0754	2.0744	4.9738	6.4527	6.7303	5.6737	3.7275
C5	3.0818	3.0993	2.5131	1.3421		1.4886	2.5437	3.7401	4.5155	4.6044	3.8509	2.4397	4.1127	4.1584	3.3969	2.0687	1.0756	4.3500	5.4910	5.6557	4.5714	2.5679
C6	2.5090	3.1024	3.1235	2.5338	1.4886		1.4901	2.5437	3.1378	3.1598	2.5346	1.3488	3.4546	4.1161	4.1413	3.4710	2.1763	3.3851	4.1689	4.2158	3.4025	2.0688
C7	1.3488	2.5346	3.1598	3.1378	2.5437	1.4901		1.4886	2.5338	3.1235	3.1024	2.5090	2.0688	3.4025	4.2158	4.1689	3.3851	2.1763	3.4710	4.1413	4.1161	3.4546
C8	2.4397	3.8509	4.6044	4.5155	3.7401	2.5437	1.4886		1.3421	2.5131	3.0993	3.0818	2.5679	4.5714	5.6557	5.4910	4.3500	1.0756	2.0687	3.3969	4.1584	4.1127
C9	3.6071	4.9721	5.6795	5.4827	4.5155	3.1378	2.5338	1.3421		1.4621	2.5028	3.0906	3.7275	5.6737	6.7303	6.4527	4.9738	2.0744	1.0754	2.1598	3.4441	4.0927
C10	4.2807	5.4401	5.9823	5.6795	4.6044	3.1598	3.1235	2.5131	1.4621		1.3466	2.5162	4.6245	6.1746	6.9916	6.6293	4.9701	3.4525	2.1556	1.0746	2.0754	3.3788
C11	4.2864	5.1678	5.4401	4.9721	3.8509	2.5346	3.1024	3.0993	2.5028	1.3466		1.4608	4.9072	5.9918	6.3949	5.8499	4.1292	4.1516	3.3835	2.0805	1.0750	2.1435
C12	3.6548	4.2864	4.2807	3.6071	2.4397	1.3488	2.5090	3.0818	3.0906	2.5162	1.4608		4.5090	5.2344	5.2231	4.4250	2.7092	4.0840	4.1029	3.4552	2.1490	1.0760
H13	1.0760	2.1435	3.3788	4.0927	4.1127	3.4546	2.0688	2.5679	3.7275	4.6245	4.9072	4.5090		2.3877	4.1956	5.0590	5.0775	2.4991	4.3438	5.4582	5.8762	5.4422
H14	2.1490	1.0750	2.0754	3.4441	4.1584	4.1161	3.4025	4.5714	5.6737	6.1746	5.9918	5.2344	2.3877		2.3487	4.2069	5.2071	4.7426	6.4851	7.0581	6.7816	5.8762
H15	3.4552	2.0805	1.0746	2.1598	3.3969	4.1413	4.2158	5.6557	6.7303	6.9916	6.3949	5.2231	4.1956	2.3487		2.4161	4.2215	5.9850	7.6798	7.9811	7.0581	5.4582
H16	4.1029	3.3835	2.1556	1.0754	2.0687	3.4710	4.1689	5.4910	6.4527	6.6293	5.8499	4.4250	5.0590	4.2069	2.4161		2.3357	5.8907	7.4024	7.6798	6.4851	4.3438
H17	4.0840	4.1516	3.4525	2.0744	1.0756	2.1763	3.3851	4.3500	4.9738	4.9701	4.1292	2.7092	5.0775	5.2071	4.2215	2.3357		4.9437	5.8907	5.9850	4.7426	2.4991
H18	2.7092	4.1292	4.9701	4.9738	4.3500	3.3851	2.1763	1.0756	2.0744	3.4525	4.1516	4.0840	2.4991	4.7426	5.9850	5.8907	4.9437		2.3357	4.2215	5.2071	5.0775
H19	4.4250	5.8499	6.6293	6.4527	5.4910	4.1689	3.4710	2.0687	1.0754	2.1556	3.3835	4.1029	4.3438	6.4851	7.6798	7.4024	5.8907	2.3357		2.4161	4.2069	5.0590
H20	5.2231	6.3949	6.9916	6.7303	5.6557	4.2158	4.1413	3.3969	2.1598	1.0746	2.0805	3.4552	5.4582	7.0581	7.9811	7.6798	5.9850	4.2215	2.4161		2.3487	4.1956
H21	5.2344	5.9918	6.1746	5.6737	4.5714	3.4025	4.1161	4.1584	3.4441	2.0754	1.0750	2.1490	5.8762	6.7816	7.0581	6.4851	4.7426	5.2071	4.2069	2.3487		2.3877
H22	4.5090	4.9072	4.6245	3.7275	2.5679	2.0688	3.4546	4.1127	4.0927	3.3788	2.1435	1.0760	5.4422	5.8762	5.4582	4.3438	2.4991	5.0775	5.0590	4.1956	2.3877

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.298	C1	C2	H14	115.026
C1	C7	C6	124.130	C1	C7	C8	118.521
C2	C1	C7	128.834	C2	C1	H13	114.483
C2	C3	C4	125.966	C2	C3	H15	118.038
C3	C2	H14	117.534	C3	C4	C5	127.271
C3	C4	H16	115.469	C4	C3	H15	115.892
C4	C5	C6	126.972	C4	C5	H17	117.770
C5	C4	H16	117.252	C5	C6	C7	117.289
C5	C6	C12	118.521	C6	C5	H17	115.205
C6	C7	C8	117.289	C6	C12	C11	128.834
C6	C12	H22	116.676	C7	C1	H13	116.676
C7	C6	C12	124.130	C7	C8	C9	126.972
C7	C8	H18	115.205	C8	C9	C10	127.271
C8	C9	H19	117.252	C9	C8	H18	117.770
C9	C10	C11	125.966	C9	C10	H20	115.892
C10	C9	H19	115.469	C10	C11	C12	127.298
C10	C11	H21	117.534	C11	C10	H20	118.038
C11	C12	H22	114.483	C12	C11	H21	115.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.186
3	C	-0.220
4	C	-0.175
5	C	-0.321
6	C	0.240
7	C	0.240
8	C	-0.321
9	C	-0.175
10	C	-0.220
11	C	-0.186
12	C	-0.341
13	H	0.206
14	H	0.193
15	H	0.200
16	H	0.196
17	H	0.208
18	H	0.208
19	H	0.196
20	H	0.200
21	H	0.193
22	H	0.206

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	0.195	0.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.494	-1.076	0.000
y	-1.076	-63.819	0.000
z	0.000	0.000	-75.718

Traceless
	x	y	z
x	4.274	-1.076	0.000
y	-1.076	6.787	0.000
z	0.000	0.000	-11.061

Polar
3z²-r²	-22.122
x²-y²	-1.676
xy	-1.076
xz	0.000
yz	0.000

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

	x	y	z
x	17.718	0.606	0.000
y	0.606	27.209	0.000
z	0.000	0.000	10.223

<r²> (average value of r²) Å²

<r²>	546.050
(<r²>)^1/2	23.368

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HF/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)