CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-71.601308
Energy at 298.15K	-71.611744
HF Energy	-71.601308
Nuclear repulsion energy	302.969871

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3350	3027	2.57
2	A	3338	3015	46.31
3	A	3327	3006	0.62
4	A	3313	2993	0.28
5	A	3311	2991	0.52
6	A	1854	1675	4.48
7	A	1792	1619	2.45
8	A	1774	1602	0.01
9	A	1583	1430	0.08
10	A	1547	1397	0.31
11	A	1515	1369	1.05
12	A	1351	1220	0.01
13	A	1337	1208	0.13
14	A	1293	1168	0.46
15	A	1121	1013	0.00
16	A	1111	1004	1.29
17	A	1094	988	0.39
18	A	1014	916	11.48
19	A	997	901	10.80
20	A	951	859	4.90
21	A	899	812	3.10
22	A	846	764	3.48
23	A	786	710	84.69
24	A	695	628	2.19
25	A	603	545	0.08
26	A	461	416	8.12
27	A	415	375	6.63
28	A	373	337	0.33
29	A	306	277	1.60
30	A	140	126	1.58
31	A	79	71	0.00
32	B	3349	3025	127.62
33	B	3339	3016	85.39
34	B	3325	3004	16.15
35	B	3316	2996	4.22
36	B	3309	2990	16.87
37	B	1816	1641	7.94
38	B	1799	1625	11.56
39	B	1723	1556	14.63
40	B	1580	1427	1.72
41	B	1518	1371	0.43
42	B	1438	1299	0.82
43	B	1349	1219	1.83
44	B	1330	1202	0.57
45	B	1179	1065	0.28
46	B	1121	1013	0.23
47	B	1108	1001	0.41
48	B	1094	988	0.82
49	B	1021	923	2.06
50	B	970	876	1.42
51	B	942	851	17.49
52	B	878	793	44.77
53	B	821	741	32.10
54	B	707	638	18.45
55	B	640	578	8.77
56	B	615	555	6.86
57	B	446	403	1.72
58	B	384	347	2.74
59	B	291	263	0.27
60	B	184	167	0.96

Unscaled Zero Point Vibrational Energy (zpe) 42081.8 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 38016.7 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/CEP-121G*

A	B	C
0.06527	0.02499	0.02016

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	1.005	-0.216
C2	1.101	2.317	-0.727
C3	-0.030	2.975	-0.436
C4	-1.101	2.504	0.454
C5	-1.403	1.236	0.747
C6	-0.747	0.016	0.189
C7	0.747	-0.016	0.189
C8	1.403	-1.236	0.747
C9	1.101	-2.504	0.454
C10	0.030	-2.975	-0.436
C11	-1.101	-2.317	-0.727
C12	-1.519	-1.005	-0.216
H13	2.587	0.850	-0.189
H14	1.825	2.820	-1.349
H15	-0.157	3.966	-0.842
H16	-1.714	3.275	0.895
H17	-2.226	1.057	1.422
H18	2.226	-1.057	1.422
H19	1.714	-3.275	0.895
H20	0.157	-3.966	-0.842
H21	-1.825	-2.820	-1.349
H22	-2.587	-0.850	-0.189

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		1.4688	2.5154	3.0915	3.0855	2.5057	1.3419	2.4421	3.5968	4.2549	4.2616	3.6424	1.0799	2.1612	3.4592	4.1035	4.0880	2.7274	4.4261	5.1924	5.2051	4.5056
C2	1.4688		1.3401	2.5053	3.1006	3.0907	2.5309	3.8588	4.9637	5.4073	5.1311	4.2616	2.1565	1.0790	2.0768	3.3870	4.1564	4.1561	5.8547	6.3551	5.9445	4.8912
C3	2.5154	1.3401		1.4699	2.5121	3.1085	3.1524	4.6028	5.6646	5.9500	5.4073	4.2549	3.3801	2.0734	1.0786	2.1675	3.4575	4.9803	6.6237	6.9554	6.1345	4.6077
C4	3.0915	2.5053	1.4699		1.3362	2.5273	3.1359	4.5103	5.4704	5.6646	4.9637	3.5968	4.0925	3.4513	2.1702	1.0794	2.0729	4.9688	6.4431	6.7173	5.6672	3.7245
C5	3.0855	3.1006	2.5121	1.3362		1.4939	2.5503	3.7399	4.5103	4.6028	3.8588	2.4421	4.1169	4.1625	3.3964	2.0678	1.0791	4.3460	5.4853	5.6587	4.5850	2.5748
C6	2.5057	3.0907	3.1085	2.5273	1.4939		1.4951	2.5503	3.1359	3.1524	2.5309	1.3419	3.4580	4.1044	4.1254	3.4722	2.1895	3.3933	4.1696	4.2111	3.4008	2.0680
C7	1.3419	2.5309	3.1524	3.1359	2.5503	1.4951		1.4939	2.5273	3.1085	3.0907	2.5057	2.0680	3.4008	4.2111	4.1696	3.3933	2.1895	3.4722	4.1254	4.1044	3.4580
C8	2.4421	3.8588	4.6028	4.5103	3.7399	2.5503	1.4939		1.3362	2.5121	3.1006	3.0855	2.5748	4.5850	5.6587	5.4853	4.3460	1.0791	2.0678	3.3964	4.1625	4.1169
C9	3.5968	4.9637	5.6646	5.4704	4.5103	3.1359	2.5273	1.3362		1.4699	2.5053	3.0915	3.7245	5.6672	6.7173	6.4431	4.9688	2.0729	1.0794	2.1702	3.4513	4.0925
C10	4.2549	5.4073	5.9500	5.6646	4.6028	3.1524	3.1085	2.5121	1.4699		1.3401	2.5154	4.6077	6.1345	6.9554	6.6237	4.9803	3.4575	2.1675	1.0786	2.0734	3.3801
C11	4.2616	5.1311	5.4073	4.9637	3.8588	2.5309	3.0907	3.1006	2.5053	1.3401		1.4688	4.8912	5.9445	6.3551	5.8547	4.1561	4.1564	3.3870	2.0768	1.0790	2.1565
C12	3.6424	4.2616	4.2549	3.5968	2.4421	1.3419	2.5057	3.0855	3.0915	2.5154	1.4688		4.5056	5.2051	5.1924	4.4261	2.7274	4.0880	4.1035	3.4592	2.1612	1.0799
H13	1.0799	2.1565	3.3801	4.0925	4.1169	3.4580	2.0680	2.5748	3.7245	4.6077	4.8912	4.5056		2.4097	4.2028	5.0552	5.0800	2.5228	4.3533	5.4343	5.8550	5.4464
H14	2.1612	1.0790	2.0734	3.4513	4.1625	4.1044	3.4008	4.5850	5.6672	6.1345	5.9445	5.2051	2.4097		2.3447	4.2154	5.2153	4.7827	6.4955	7.0063	6.7174	5.8550
H15	3.4592	2.0768	1.0786	2.1702	3.3964	4.1254	4.2111	5.6587	6.7173	6.9554	6.3551	5.1924	4.2028	2.3447		2.4334	4.2277	6.0033	7.6778	7.9385	7.0063	5.4343
H16	4.1035	3.3870	2.1675	1.0794	2.0678	3.4722	4.1696	5.4853	6.4431	6.6237	5.8547	4.4261	5.0552	4.2154	2.4334		2.3362	5.8799	7.3929	7.6778	6.4955	4.3533
H17	4.0880	4.1564	3.4575	2.0729	1.0791	2.1895	3.3933	4.3460	4.9688	4.9803	4.1561	2.7274	5.0800	5.2153	4.2277	2.3362		4.9289	5.8799	6.0033	4.7827	2.5228
H18	2.7274	4.1561	4.9803	4.9688	4.3460	3.3933	2.1895	1.0791	2.0729	3.4575	4.1564	4.0880	2.5228	4.7827	6.0033	5.8799	4.9289		2.3362	4.2277	5.2153	5.0800
H19	4.4261	5.8547	6.6237	6.4431	5.4853	4.1696	3.4722	2.0678	1.0794	2.1675	3.3870	4.1035	4.3533	6.4955	7.6778	7.3929	5.8799	2.3362		2.4334	4.2154	5.0552
H20	5.1924	6.3551	6.9554	6.7173	5.6587	4.2111	4.1254	3.3964	2.1702	1.0786	2.0768	3.4592	5.4343	7.0063	7.9385	7.6778	6.0033	4.2277	2.4334		2.3447	4.2028
H21	5.2051	5.9445	6.1345	5.6672	4.5850	3.4008	4.1044	4.1625	3.4513	2.0734	1.0790	2.1612	5.8550	6.7174	7.0063	6.4955	4.7827	5.2153	4.2154	2.3447		2.4097
H22	4.5056	4.8912	4.6077	3.7245	2.5748	2.0680	3.4580	4.1169	4.0925	3.3801	2.1565	1.0799	5.4464	5.8550	5.4343	4.3533	2.5228	5.0800	5.0552	4.2028	2.4097

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.090	C1	C2	H14	115.193
C1	C7	C6	123.978	C1	C7	C8	118.804
C2	C1	C7	128.384	C2	C1	H13	114.735
C2	C3	C4	126.077	C2	C3	H15	117.916
C3	C2	H14	117.580	C3	C4	C5	127.012
C3	C4	H16	115.626	C4	C3	H15	115.915
C4	C5	C6	126.418	C4	C5	H17	117.845
C5	C4	H16	117.349	C5	C6	C7	117.127
C5	C6	C12	118.804	C6	C5	H17	115.688
C6	C7	C8	117.127	C6	C12	C11	128.384
C6	C12	H22	116.867	C7	C1	H13	116.867
C7	C6	C12	123.978	C7	C8	C9	126.418
C7	C8	H18	115.688	C8	C9	C10	127.012
C8	C9	H19	117.349	C9	C8	H18	117.845
C9	C10	C11	126.077	C9	C10	H20	115.915
C10	C9	H19	115.626	C10	C11	C12	127.090
C10	C11	H21	117.580	C11	C10	H20	117.916
C11	C12	H22	114.735	C12	C11	H21	115.193

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.357
2	C	-0.201
3	C	-0.242
4	C	-0.147
5	C	-0.322
6	C	0.162
7	C	0.162
8	C	-0.322
9	C	-0.147
10	C	-0.242
11	C	-0.201
12	C	-0.357
13	H	0.239
14	H	0.213
15	H	0.214
16	H	0.216
17	H	0.227
18	H	0.227
19	H	0.216
20	H	0.214
21	H	0.213
22	H	0.239

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	0.133	0.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.737	-1.009	0.000
y	-1.009	-63.084	0.000
z	0.000	0.000	-74.074

Traceless
	x	y	z
x	3.842	-1.009	0.000
y	-1.009	6.321	0.000
z	0.000	0.000	-10.163

Polar
3z²-r²	-20.327
x²-y²	-1.652
xy	-1.009
xz	0.000
yz	0.000

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

	x	y	z
x	18.814	0.534	0.000
y	0.534	27.919	0.000
z	0.000	0.000	11.628

<r²> (average value of r²) Å²

<r²>	416.005
(<r²>)^1/2	20.396

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)