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	-71.375630
Energy at 298.15K	-71.386129
HF Energy	-71.375630
Nuclear repulsion energy	300.382293

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	3391	3057	3.33
2	A	3374	3041	72.41
3	A	3357	3026	1.33
4	A	3340	3010	1.84
5	A	3333	3004	0.00
6	A	1866	1682	6.02
7	A	1811	1632	2.72
8	A	1801	1624	0.01
9	A	1601	1443	0.06
10	A	1571	1416	0.14
11	A	1539	1387	1.89
12	A	1377	1241	0.03
13	A	1362	1227	0.09
14	A	1314	1184	0.82
15	A	1148	1034	0.01
16	A	1135	1023	1.94
17	A	1116	1006	0.50
18	A	1044	941	15.13
19	A	1012	912	12.13
20	A	957	862	7.62
21	A	918	827	6.54
22	A	858	774	18.32
23	A	806	726	107.28
24	A	698	629	2.70
25	A	604	545	0.03
26	A	456	411	11.08
27	A	420	379	6.88
28	A	376	339	0.40
29	A	310	279	3.16
30	A	140	126	2.20
31	A	76	68	0.00
32	B	3389	3055	194.16
33	B	3375	3042	115.27
34	B	3355	3024	34.70
35	B	3343	3014	6.64
36	B	3332	3003	13.81
37	B	1834	1653	25.51
38	B	1812	1633	9.48
39	B	1745	1573	24.01
40	B	1598	1440	2.84
41	B	1538	1386	1.41
42	B	1461	1317	0.36
43	B	1375	1239	1.74
44	B	1353	1220	1.60
45	B	1206	1087	0.49
46	B	1148	1035	0.55
47	B	1131	1020	1.39
48	B	1114	1004	0.78
49	B	1042	939	4.99
50	B	987	889	1.87
51	B	957	863	15.80
52	B	902	813	49.09
53	B	829	747	46.95
54	B	706	636	10.81
55	B	638	575	8.79
56	B	620	558	9.49
57	B	451	406	1.47
58	B	385	347	2.68
59	B	293	264	0.19
60	B	183	165	1.59

Unscaled Zero Point Vibrational Energy (zpe) 42602.8 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 38402.2 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 HF/CEP-31G

A	B	C
0.06428	0.02452	0.01972

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	1.534	1.026	-0.217
C2	1.120	2.348	-0.718
C3	-0.037	3.011	-0.431
C4	-1.120	2.527	0.445
C5	-1.417	1.235	0.744
C6	-0.750	0.015	0.185
C7	0.750	-0.015	0.185
C8	1.417	-1.235	0.744
C9	1.120	-2.527	0.445
C10	0.037	-3.011	-0.431
C11	-1.120	-2.348	-0.718
C12	-1.534	-1.026	-0.217
H13	2.602	0.867	-0.193
H14	1.853	2.863	-1.320
H15	-0.157	4.010	-0.823
H16	-1.749	3.293	0.876
H17	-2.247	1.050	1.410
H18	2.247	-1.050	1.410
H19	1.749	-3.293	0.876
H20	0.157	-4.010	-0.823
H21	-1.853	-2.863	-1.320
H22	-2.602	-0.867	-0.193

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		1.4728	2.5399	3.1200	3.1114	2.5304	1.3647	2.4607	3.6387	4.3113	4.3222	3.6920	1.0802	2.1657	3.4821	4.1362	4.1169	2.7325	4.4605	5.2562	5.2743	4.5496
C2	1.4728		1.3631	2.5296	3.1325	3.1230	2.5569	3.8818	5.0122	5.4747	5.2027	4.3222	2.1604	1.0799	2.0978	3.4145	4.1892	4.1645	5.8952	6.4312	6.0295	4.9463
C3	2.5399	1.3631		1.4748	2.5378	3.1403	3.1869	4.6396	5.7249	6.0219	5.4747	4.3113	3.4083	2.0938	1.0796	2.1723	3.4818	5.0093	6.6805	7.0340	6.2120	4.6559
C4	3.1200	2.5296	1.4748		1.3591	2.5522	3.1667	4.5479	5.5283	5.7249	5.0122	3.6387	4.1252	3.4738	2.1756	1.0802	2.0942	5.0060	6.5026	6.7800	5.7192	3.7588
C5	3.1114	3.1325	2.5378	1.3591		1.4988	2.5642	3.7604	4.5479	4.6396	3.8818	2.4607	4.1441	4.1963	3.4267	2.0880	1.0799	4.3696	5.5267	5.6960	4.6096	2.5892
C6	2.5304	3.1230	3.1403	2.5522	1.4988		1.5006	2.5642	3.1667	3.1869	2.5569	1.3647	3.4797	4.1415	4.1621	3.4950	2.1934	3.4086	4.2028	4.2472	3.4304	2.0863
C7	1.3647	2.5569	3.1869	3.1667	2.5642	1.5006		1.4988	2.5522	3.1403	3.1230	2.5304	2.0863	3.4304	4.2472	4.2028	3.4086	2.1934	3.4950	4.1621	4.1415	3.4797
C8	2.4607	3.8818	4.6396	4.5479	3.7604	2.5642	1.4988		1.3591	2.5378	3.1325	3.1114	2.5892	4.6096	5.6960	5.5267	4.3696	1.0799	2.0880	3.4267	4.1963	4.1441
C9	3.6387	5.0122	5.7249	5.5283	4.5479	3.1667	2.5522	1.3591		1.4748	2.5296	3.1200	3.7588	5.7192	6.7800	6.5026	5.0060	2.0942	1.0802	2.1756	3.4738	4.1252
C10	4.3113	5.4747	6.0219	5.7249	4.6396	3.1869	3.1403	2.5378	1.4748		1.3631	2.5399	4.6559	6.2120	7.0340	6.6805	5.0093	3.4818	2.1723	1.0796	2.0938	3.4083
C11	4.3222	5.2027	5.4747	5.0122	3.8818	2.5569	3.1230	3.1325	2.5296	1.3631		1.4728	4.9463	6.0295	6.4312	5.8952	4.1645	4.1892	3.4145	2.0978	1.0799	2.1604
C12	3.6920	4.3222	4.3113	3.6387	2.4607	1.3647	2.5304	3.1114	3.1200	2.5399	1.4728		4.5496	5.2743	5.2562	4.4605	2.7325	4.1169	4.1362	3.4821	2.1657	1.0802
H13	1.0802	2.1604	3.4083	4.1252	4.1441	3.4797	2.0863	2.5892	3.7588	4.6559	4.9463	4.5496		2.4114	4.2290	5.0949	5.1110	2.5238	4.3790	5.4920	5.9191	5.4861
H14	2.1657	1.0799	2.0938	3.4738	4.1963	4.1415	3.4304	4.6096	5.7192	6.2120	6.0295	5.2743	2.4114		2.3668	4.2404	5.2494	4.7872	6.5364	7.0963	6.8206	5.9191
H15	3.4821	2.0978	1.0796	2.1756	3.4267	4.1621	4.2472	5.6960	6.7800	7.0340	6.4312	5.2562	4.2290	2.3668		2.4360	4.2566	6.0299	7.7356	8.0255	7.0963	5.4920
H16	4.1362	3.4145	2.1723	1.0802	2.0880	3.4950	4.2028	5.5267	6.5026	6.6805	5.8952	4.4605	5.0949	4.2404	2.4360		2.3591	5.9252	7.4564	7.7356	6.5364	4.3790
H17	4.1169	4.1892	3.4818	2.0942	1.0799	2.1934	3.4086	4.3696	5.0060	5.0093	4.1645	2.7325	5.1110	5.2494	4.2566	2.3591		4.9605	5.9252	6.0299	4.7872	2.5238
H18	2.7325	4.1645	5.0093	5.0060	4.3696	3.4086	2.1934	1.0799	2.0942	3.4818	4.1892	4.1169	2.5238	4.7872	6.0299	5.9252	4.9605		2.3591	4.2566	5.2494	5.1110
H19	4.4605	5.8952	6.6805	6.5026	5.5267	4.2028	3.4950	2.0880	1.0802	2.1723	3.4145	4.1362	4.3790	6.5364	7.7356	7.4564	5.9252	2.3591		2.4360	4.2404	5.0949
H20	5.2562	6.4312	7.0340	6.7800	5.6960	4.2472	4.1621	3.4267	2.1756	1.0796	2.0978	3.4821	5.4920	7.0963	8.0255	7.7356	6.0299	4.2566	2.4360		2.3668	4.2290
H21	5.2743	6.0295	6.2120	5.7192	4.6096	3.4304	4.1415	4.1963	3.4738	2.0938	1.0799	2.1657	5.9191	6.8206	7.0963	6.5364	4.7872	5.2494	4.2404	2.3668		2.4114
H22	4.5496	4.9463	4.6559	3.7588	2.5892	2.0863	3.4797	4.1441	4.1252	3.4083	2.1604	1.0802	5.4861	5.9191	5.4920	4.3790	2.5238	5.1110	5.0949	4.2290	2.4114

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.132	C1	C2	H14	115.218
C1	C7	C6	123.978	C1	C7	C8	118.404
C2	C1	C7	128.574	C2	C1	H13	114.736
C2	C3	C4	126.045	C2	C3	H15	117.892
C3	C2	H14	117.501	C3	C4	C5	127.109
C3	C4	H16	115.606	C4	C3	H15	115.934
C4	C5	C6	126.448	C4	C5	H17	117.877
C5	C4	H16	117.274	C5	C6	C7	117.499
C5	C6	C12	118.404	C6	C5	H17	115.595
C6	C7	C8	117.499	C6	C12	C11	128.574
C6	C12	H22	116.673	C7	C1	H13	116.673
C7	C6	C12	123.978	C7	C8	C9	126.448
C7	C8	H18	115.595	C8	C9	C10	127.109
C8	C9	H19	117.274	C9	C8	H18	117.877
C9	C10	C11	126.045	C9	C10	H20	115.934
C10	C9	H19	115.606	C10	C11	C12	127.132
C10	C11	H21	117.501	C11	C10	H20	117.892
C11	C12	H22	114.736	C12	C11	H21	115.218

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.398
2	C	-0.196
3	C	-0.235
4	C	-0.183
5	C	-0.288
6	C	0.168
7	C	0.168
8	C	-0.288
9	C	-0.183
10	C	-0.235
11	C	-0.196
12	C	-0.398
13	H	0.250
14	H	0.217
15	H	0.218
16	H	0.219
17	H	0.228
18	H	0.228
19	H	0.219
20	H	0.218
21	H	0.217
22	H	0.250

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	0.246	0.246
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.304	-1.045	0.000
y	-1.045	-63.563	0.000
z	0.000	0.000	-75.042

Traceless
	x	y	z
x	3.998	-1.045	0.000
y	-1.045	6.610	0.000
z	0.000	0.000	-10.608

Polar
3z²-r²	-21.216
x²-y²	-1.741
xy	-1.045
xz	0.000
yz	0.000

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

	x	y	z
x	18.326	0.643	0.000
y	0.643	27.981	0.000
z	0.000	0.000	10.182

<r²> (average value of r²) Å²

<r²>	423.610
(<r²>)^1/2	20.582

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)