CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-71.554807
Energy at 298.15K	-71.565040
HF Energy	-71.554807
Nuclear repulsion energy	301.164797

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3381	3036	2.47
2	A	3368	3025	59.81
3	A	3353	3011	0.49
4	A	3338	2997	2.42
5	A	3331	2991	0.12
6	A	1885	1693	4.64
7	A	1827	1641	2.56
8	A	1812	1628	0.01
9	A	1591	1428	0.09
10	A	1544	1387	0.20
11	A	1511	1357	1.02
12	A	1349	1212	0.04
13	A	1325	1190	0.15
14	A	1295	1163	0.55
15	A	1119	1005	0.84
16	A	1105	992	0.85
17	A	1099	987	0.05
18	A	1022	918	3.50
19	A	1000	898	19.02
20	A	933	838	5.93
21	A	897	806	5.88
22	A	837	752	14.41
23	A	785	705	81.49
24	A	701	630	2.67
25	A	583	524	0.04
26	A	444	399	8.84
27	A	406	364	5.58
28	A	365	328	0.40
29	A	298	268	2.16
30	A	136	123	1.82
31	A	76	69	0.00
32	B	3379	3034	149.02
33	B	3369	3026	86.84
34	B	3350	3009	33.14
35	B	3341	3000	4.68
36	B	3329	2990	10.32
37	B	1851	1662	15.59
38	B	1829	1642	7.27
39	B	1759	1579	16.26
40	B	1580	1419	1.55
41	B	1510	1356	0.41
42	B	1431	1285	0.71
43	B	1339	1202	2.12
44	B	1324	1189	0.52
45	B	1193	1071	0.44
46	B	1116	1002	0.79
47	B	1100	988	0.87
48	B	1098	986	0.55
49	B	1015	911	2.83
50	B	980	880	2.46
51	B	930	836	15.17
52	B	882	792	49.22
53	B	806	724	49.50
54	B	679	609	11.09
55	B	611	549	0.90
56	B	602	540	14.01
57	B	437	392	1.66
58	B	373	335	3.07
59	B	284	255	0.20
60	B	177	159	1.20

Unscaled Zero Point Vibrational Energy (zpe) 42194.5 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 37890.7 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-31G*

A	B	C
0.06437	0.02471	0.01997

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.320	1.809	-0.218
C2	-1.692	1.945	-0.738
C3	-2.757	1.157	-0.444
C4	-2.751	-0.009	0.460
C5	-1.692	-0.796	0.763
C6	-0.316	-0.679	0.185
C7	0.316	0.679	0.185
C8	1.692	0.796	0.763
C9	2.751	0.009	0.460
C10	2.757	-1.157	-0.444
C11	1.692	-1.945	-0.738
C12	0.320	-1.809	-0.218
H13	0.251	2.728	-0.185
H14	-1.869	2.810	-1.364
H15	-3.719	1.435	-0.854
H16	-3.703	-0.266	0.906
H17	-1.852	-1.618	1.448
H18	1.852	1.618	1.448
H19	3.703	0.266	0.906
H20	3.719	-1.435	-0.854
H21	1.869	-2.810	-1.364
H22	-0.251	-2.728	-0.185

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		1.4739	2.5330	3.1108	3.1037	2.5209	1.3577	2.4570	3.6230	4.2794	4.2910	3.6741	1.0823	2.1714	3.4780	4.1252	4.1072	2.7435	4.4532	5.2190	5.2379	4.5379
C2	1.4739		1.3570	2.5254	3.1254	3.1041	2.5472	3.8765	4.9923	5.4318	5.1566	4.2910	2.1664	1.0819	2.0928	3.4111	4.1836	4.1765	5.8852	6.3811	5.9737	4.9220
C3	2.5330	1.3570		1.4760	2.5308	3.1187	3.1729	4.6241	5.6982	5.9797	5.4318	4.2794	3.4032	2.0895	1.0819	2.1776	3.4786	5.0031	6.6597	6.9872	6.1628	4.6307
C4	3.1108	2.5254	1.4760		1.3531	2.5401	3.1552	4.5254	5.5015	5.6982	4.9923	3.6230	4.1134	3.4718	2.1801	1.0824	2.0908	4.9806	6.4753	6.7538	5.7020	3.7495
C5	3.1037	3.1254	2.5308	1.3531		1.4970	2.5580	3.7401	4.5254	4.6241	3.8765	2.4570	4.1345	4.1901	3.4207	2.0849	1.0819	4.3424	5.5009	5.6834	4.6111	2.5905
C6	2.5209	3.1041	3.1187	2.5401	1.4970		1.4986	2.5580	3.1552	3.1729	2.5472	1.3577	3.4743	4.1215	4.1389	3.4877	2.1984	3.4017	4.1914	4.2345	3.4226	2.0832
C7	1.3577	2.5472	3.1729	3.1552	2.5580	1.4986		1.4970	2.5401	3.1187	3.1041	2.5209	2.0832	3.4226	4.2345	4.1914	3.4017	2.1984	3.4877	4.1389	4.1215	3.4743
C8	2.4570	3.8765	4.6241	4.5254	3.7401	2.5580	1.4970		1.3531	2.5308	3.1254	3.1037	2.5905	4.6111	5.6834	5.5009	4.3424	1.0819	2.0849	3.4207	4.1901	4.1345
C9	3.6230	4.9923	5.6982	5.5015	4.5254	3.1552	2.5401	1.3531		1.4760	2.5254	3.1108	3.7495	5.7020	6.7538	6.4753	4.9806	2.0908	1.0824	2.1801	3.4718	4.1134
C10	4.2794	5.4318	5.9797	5.6982	4.6241	3.1729	3.1187	2.5308	1.4760		1.3570	2.5330	4.6307	6.1628	6.9872	6.6597	5.0031	3.4786	2.1776	1.0819	2.0895	3.4032
C11	4.2910	5.1566	5.4318	4.9923	3.8765	2.5472	3.1041	3.1254	2.5254	1.3570		1.4739	4.9220	5.9737	6.3811	5.8852	4.1765	4.1836	3.4111	2.0928	1.0819	2.1664
C12	3.6741	4.2910	4.2794	3.6230	2.4570	1.3577	2.5209	3.1037	3.1108	2.5330	1.4739		4.5379	5.2379	5.2190	4.4532	2.7435	4.1072	4.1252	3.4780	2.1714	1.0823
H13	1.0823	2.1664	3.4032	4.1134	4.1345	3.4743	2.0832	2.5905	3.7495	4.6307	4.9220	4.5379		2.4270	4.2278	5.0782	5.0970	2.5419	4.3790	5.4599	5.8888	5.4795
H14	2.1714	1.0819	2.0895	3.4718	4.1901	4.1215	3.4226	4.6111	5.7020	6.1628	5.9737	5.2379	2.4270		2.3599	4.2397	5.2454	4.8136	6.5328	7.0358	6.7492	5.8888
H15	3.4780	2.0928	1.0819	2.1801	3.4207	4.1389	4.2345	5.6834	6.7538	6.9872	6.3811	5.2190	4.2278	2.3599		2.4478	4.2555	6.0299	7.7170	7.9720	7.0358	5.4599
H16	4.1252	3.4111	2.1776	1.0824	2.0849	3.4877	4.1914	5.5009	6.4753	6.6597	5.8852	4.4532	5.0782	4.2397	2.4478		2.3563	5.8908	7.4258	7.7170	6.5328	4.3790
H17	4.1072	4.1836	3.4786	2.0908	1.0819	2.1984	3.4017	4.3424	4.9806	5.0031	4.1765	2.7435	5.0970	5.2454	4.2555	2.3563		4.9184	5.8908	6.0299	4.8136	2.5419
H18	2.7435	4.1765	5.0031	4.9806	4.3424	3.4017	2.1984	1.0819	2.0908	3.4786	4.1836	4.1072	2.5419	4.8136	6.0299	5.8908	4.9184		2.3563	4.2555	5.2454	5.0970
H19	4.4532	5.8852	6.6597	6.4753	5.5009	4.1914	3.4877	2.0849	1.0824	2.1776	3.4111	4.1252	4.3790	6.5328	7.7170	7.4258	5.8908	2.3563		2.4478	4.2397	5.0782
H20	5.2190	6.3811	6.9872	6.7538	5.6834	4.2345	4.1389	3.4207	2.1801	1.0819	2.0928	3.4780	5.4599	7.0358	7.9720	7.7170	6.0299	4.2555	2.4478		2.3599	4.2278
H21	5.2379	5.9737	6.1628	5.7020	4.6111	3.4226	4.1215	4.1901	3.4718	2.0895	1.0819	2.1714	5.8888	6.7492	7.0358	6.5328	4.8136	5.2454	4.2397	2.3599		2.4270
H22	4.5379	4.9220	4.6307	3.7495	2.5905	2.0832	3.4743	4.1345	4.1134	3.4032	2.1664	1.0823	5.4795	5.8888	5.4599	4.3790	2.5419	5.0970	5.0782	4.2278	2.4270

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.910	C1	C2	H14	115.485
C1	C7	C6	123.844	C1	C7	C8	118.709
C2	C1	C7	128.159	C2	C1	H13	115.022
C2	C3	C4	126.048	C2	C3	H15	117.763
C3	C2	H14	117.458	C3	C4	C5	126.850
C3	C4	H16	115.818	C4	C3	H15	116.066
C4	C5	C6	125.986	C4	C5	H17	117.908
C5	C4	H16	117.318	C5	C6	C7	117.282
C5	C6	C12	118.709	C6	C5	H17	116.036
C6	C7	C8	117.282	C6	C12	C11	128.159
C6	C12	H22	116.796	C7	C1	H13	116.796
C7	C6	C12	123.844	C7	C8	C9	125.986
C7	C8	H18	116.036	C8	C9	C10	126.850
C8	C9	H19	117.318	C9	C8	H18	117.908
C9	C10	C11	126.048	C9	C10	H20	116.066
C10	C9	H19	115.818	C10	C11	C12	126.910
C10	C11	H21	117.458	C11	C10	H20	117.763
C11	C12	H22	115.022	C12	C11	H21	115.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	-0.233
3	C	-0.269
4	C	-0.214
5	C	-0.302
6	C	0.134
7	C	0.134
8	C	-0.302
9	C	-0.214
10	C	-0.269
11	C	-0.233
12	C	-0.399
13	H	0.281
14	H	0.249
15	H	0.247
16	H	0.249
17	H	0.257
18	H	0.257
19	H	0.249
20	H	0.247
21	H	0.249
22	H	0.281

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	0.199	0.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.384	0.044	0.000
y	0.044	-65.139	0.000
z	0.000	0.000	-73.687

Traceless
	x	y	z
x	7.029	0.044	0.000
y	0.044	2.897	0.000
z	0.000	0.000	-9.925

Polar
3z²-r²	-19.851
x²-y²	2.755
xy	0.044
xz	0.000
yz	0.000

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

	x	y	z
x	25.793	-3.823	0.000
y	-3.823	20.227	0.000
z	0.000	0.000	10.751

<r²> (average value of r²) Å²

<r²>	419.842
(<r²>)^1/2	20.490

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HF/CEP-31G*

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-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)