CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-460.248886
Energy at 298.15K	-460.259478
HF Energy	-460.248886
Nuclear repulsion energy	615.170094

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3327	3022	1.54
2	A	3314	3011	38.81
3	A	3303	3001	0.37
4	A	3289	2988	0.72
5	A	3287	2986	0.45
6	A	1874	1702	5.78
7	A	1815	1649	1.68
8	A	1795	1631	0.03
9	A	1588	1443	0.03
10	A	1551	1409	0.39
11	A	1522	1383	1.24
12	A	1357	1233	0.00
13	A	1344	1221	0.12
14	A	1299	1181	0.28
15	A	1122	1019	0.01
16	A	1119	1017	1.21
17	A	1102	1001	0.31
18	A	1018	925	9.90
19	A	1005	913	9.16
20	A	959	871	4.24
21	A	903	821	2.50
22	A	853	775	2.13
23	A	789	717	72.07
24	A	702	638	2.48
25	A	613	557	0.18
26	A	469	426	7.58
27	A	420	382	6.19
28	A	378	343	0.33
29	A	312	284	1.30
30	A	142	129	1.29
31	A	81	74	0.01
32	B	3325	3021	101.28
33	B	3316	3012	62.34
34	B	3301	2999	15.15
35	B	3292	2991	2.65
36	B	3285	2985	14.36
37	B	1837	1669	7.05
38	B	1821	1654	16.33
39	B	1744	1585	11.39
40	B	1586	1441	2.01
41	B	1525	1385	0.76
42	B	1446	1314	0.71
43	B	1355	1231	1.86
44	B	1338	1216	0.50
45	B	1186	1078	0.63
46	B	1122	1020	0.17
47	B	1115	1013	0.51
48	B	1102	1001	1.14
49	B	1029	935	1.43
50	B	978	889	0.87
51	B	950	863	17.30
52	B	881	801	40.65
53	B	830	754	25.47
54	B	718	652	19.88
55	B	652	593	8.61
56	B	622	565	7.14
57	B	451	410	1.79
58	B	391	355	2.74
59	B	297	270	0.23
60	B	187	170	1.03

Unscaled Zero Point Vibrational Energy (zpe) 42167.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 38309.5 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/6-311G**

A	B	C
0.06601	0.02529	0.02043

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.320	1.781	-0.218
C2	-1.680	1.914	-0.726
C3	-2.725	1.141	-0.436
C4	-2.717	-0.017	0.453
C5	-1.680	-0.793	0.747
C6	-0.308	-0.677	0.191
C7	0.308	0.677	0.191
C8	1.680	0.793	0.747
C9	2.717	0.017	0.453
C10	2.725	-1.141	-0.436
C11	1.680	-1.914	-0.726
C12	0.320	-1.781	-0.218
H13	0.244	2.700	-0.190
H14	-1.854	2.773	-1.353
H15	-3.684	1.414	-0.844
H16	-3.667	-0.270	0.896
H17	-1.840	-1.614	1.426
H18	1.840	1.614	1.426
H19	3.667	0.270	0.896
H20	3.684	-1.414	-0.844
H21	1.854	-2.773	-1.353
H22	-0.244	-2.700	-0.190

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		1.4586	2.4987	3.0711	3.0667	2.4912	1.3343	2.4306	3.5756	4.2256	4.2317	3.6185	1.0783	2.1508	3.4416	4.0805	4.0664	2.7191	4.4061	5.1600	5.1718	4.4810
C2	1.4586		1.3317	2.4889	3.0814	3.0713	2.5152	3.8370	4.9324	5.3687	5.0933	4.2317	2.1468	1.0774	2.0684	3.3687	4.1354	4.1369	5.8244	6.3135	5.9030	4.8613
C3	2.4987	1.3317		1.4599	2.4959	3.0882	3.1323	4.5750	5.6282	5.9088	5.3687	4.2256	3.3626	2.0648	1.0770	2.1568	3.4409	4.9528	6.5871	6.9116	6.0930	4.5788
C4	3.0711	2.4889	1.4599		1.3279	2.5114	3.1155	4.4814	5.4351	5.6282	4.9324	3.5756	4.0700	3.4338	2.1594	1.0777	2.0657	4.9371	6.4062	6.6791	5.6348	3.7049
C5	3.0667	3.0814	2.4959	1.3279		1.4850	2.5345	3.7158	4.4814	4.5750	3.8370	2.4306	4.0959	4.1415	3.3784	2.0593	1.0775	4.3177	5.4539	5.6297	4.5631	2.5647
C6	2.4912	3.0713	3.0882	2.5114	1.4850		1.4873	2.5345	3.1155	3.1323	2.5152	1.3343	3.4422	4.0829	4.1029	3.4556	2.1793	3.3745	4.1470	4.1896	3.3840	2.0594
C7	1.3343	2.5152	3.1323	3.1155	2.5345	1.4873		1.4850	2.5114	3.0882	3.0713	2.4912	2.0594	3.3840	4.1896	4.1470	3.3745	2.1793	3.4556	4.1029	4.0829	3.4422
C8	2.4306	3.8370	4.5750	4.4814	3.7158	2.5345	1.4850		1.3279	2.4959	3.0814	3.0667	2.5647	4.5631	5.6297	5.4539	4.3177	1.0775	2.0593	3.3784	4.1415	4.0959
C9	3.5756	4.9324	5.6282	5.4351	4.4814	3.1155	2.5114	1.3279		1.4599	2.4889	3.0711	3.7049	5.6348	6.6791	6.4062	4.9371	2.0657	1.0777	2.1594	3.4338	4.0700
C10	4.2256	5.3687	5.9088	5.6282	4.5750	3.1323	3.0882	2.4959	1.4599		1.3317	2.4987	4.5788	6.0930	6.9116	6.5871	4.9528	3.4409	2.1568	1.0770	2.0648	3.3626
C11	4.2317	5.0933	5.3687	4.9324	3.8370	2.5152	3.0713	3.0814	2.4889	1.3317		1.4586	4.8613	5.9030	6.3135	5.8244	4.1369	4.1354	3.3687	2.0684	1.0774	2.1468
C12	3.6185	4.2317	4.2256	3.5756	2.4306	1.3343	2.4912	3.0667	3.0711	2.4987	1.4586		4.4810	5.1718	5.1600	4.4061	2.7191	4.0664	4.0805	3.4416	2.1508	1.0783
H13	1.0783	2.1468	3.3626	4.0700	4.0959	3.4422	2.0594	2.5647	3.7049	4.5788	4.8613	4.4810		2.3998	4.1846	5.0294	5.0555	2.5173	4.3353	5.4018	5.8216	5.4211
H14	2.1508	1.0774	2.0648	3.4338	4.1415	4.0829	3.3840	4.5631	5.6348	6.0930	5.9030	5.1718	2.3998		2.3358	4.1959	5.1929	4.7654	6.4650	6.9608	6.6709	5.8216
H15	3.4416	2.0684	1.0770	2.1594	3.3784	4.1029	4.1896	5.6297	6.6791	6.9116	6.3135	5.1600	4.1846	2.3358		2.4213	4.2095	5.9753	7.6399	7.8918	6.9608	5.4018
H16	4.0805	3.3687	2.1568	1.0777	2.0593	3.4556	4.1470	5.4539	6.4062	6.5871	5.8244	4.4061	5.0294	4.1959	2.4213		2.3291	5.8441	7.3537	7.6399	6.4650	4.3353
H17	4.0664	4.1354	3.4409	2.0657	1.0775	2.1793	3.3745	4.3177	4.9371	4.9528	4.1369	2.7191	5.0555	5.1929	4.2095	2.3291		4.8943	5.8441	5.9753	4.7654	2.5173
H18	2.7191	4.1369	4.9528	4.9371	4.3177	3.3745	2.1793	1.0775	2.0657	3.4409	4.1354	4.0664	2.5173	4.7654	5.9753	5.8441	4.8943		2.3291	4.2095	5.1929	5.0555
H19	4.4061	5.8244	6.5871	6.4062	5.4539	4.1470	3.4556	2.0593	1.0777	2.1568	3.3687	4.0805	4.3353	6.4650	7.6399	7.3537	5.8441	2.3291		2.4213	4.1959	5.0294
H20	5.1600	6.3135	6.9116	6.6791	5.6297	4.1896	4.1029	3.3784	2.1594	1.0770	2.0684	3.4416	5.4018	6.9608	7.8918	7.6399	5.9753	4.2095	2.4213		2.3358	4.1846
H21	5.1718	5.9030	6.0930	5.6348	4.5631	3.3840	4.0829	4.1415	3.4338	2.0648	1.0774	2.1508	5.8216	6.6709	6.9608	6.4650	4.7654	5.1929	4.1959	2.3358		2.3998
H22	4.4810	4.8613	4.5788	3.7049	2.5647	2.0594	3.4422	4.0959	4.0700	3.3626	2.1468	1.0783	5.4211	5.8216	5.4018	4.3353	2.5173	5.0555	5.0294	4.1846	2.3998

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.087	C1	C2	H14	115.187
C1	C7	C6	123.893	C1	C7	C8	119.017
C2	C1	C7	128.408	C2	C1	H13	114.778
C2	C3	C4	126.080	C2	C3	H15	117.962
C3	C2	H14	117.598	C3	C4	C5	127.029
C3	C4	H16	115.587	C4	C3	H15	115.867
C4	C5	C6	126.365	C4	C5	H17	117.982
C5	C4	H16	117.371	C5	C6	C7	117.013
C5	C6	C12	119.017	C6	C5	H17	115.611
C6	C7	C8	117.013	C6	C12	C11	128.408
C6	C12	H22	116.805	C7	C1	H13	116.805
C7	C6	C12	123.893	C7	C8	C9	126.365
C7	C8	H18	115.611	C8	C9	C10	127.029
C8	C9	H19	117.371	C9	C8	H18	117.982
C9	C10	C11	126.080	C9	C10	H20	115.867
C10	C9	H19	115.587	C10	C11	C12	127.087
C10	C11	H21	117.598	C11	C10	H20	117.962
C11	C12	H22	114.778	C12	C11	H21	115.187

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.077
2	C	-0.091
3	C	-0.116
4	C	-0.077
5	C	-0.113
6	C	-0.039
7	C	-0.039
8	C	-0.113
9	C	-0.077
10	C	-0.116
11	C	-0.091
12	C	-0.077
13	H	0.093
14	H	0.102
15	H	0.102
16	H	0.103
17	H	0.114
18	H	0.114
19	H	0.103
20	H	0.102
21	H	0.102
22	H	0.093

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	0.156	0.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.068	0.036	0.000
y	0.036	-65.556	0.000
z	0.000	0.000	-73.747

Traceless
	x	y	z
x	6.584	0.036	0.000
y	0.036	2.852	0.000
z	0.000	0.000	-9.435

Polar
3z²-r²	-18.871
x²-y²	2.488
xy	0.036
xz	0.000
yz	0.000

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

	x	y	z
x	25.427	-3.604	0.000
y	-3.604	19.962	0.000
z	0.000	0.000	10.855

<r²> (average value of r²) Å²

<r²>	537.368
(<r²>)^1/2	23.181

All results from a given calculation for C₁₂H₁₀ (Heptalene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)