CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-463.107146
Energy at 298.15K	-463.117144
HF Energy	-463.107146
Nuclear repulsion energy	607.385984

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3073	2.93
2	A	3171	3051	26.41
3	A	3167	3046	0.02
4	A	3148	3028	0.16
5	A	3147	3027	0.27
6	A	1713	1648	2.39
7	A	1655	1592	2.04
8	A	1596	1535	1.91
9	A	1508	1451	0.02
10	A	1494	1437	0.01
11	A	1452	1397	1.17
12	A	1313	1263	0.17
13	A	1304	1255	0.02
14	A	1248	1201	0.29
15	A	1079	1038	0.68
16	A	1031	992	1.88
17	A	1017	978	0.11
18	A	983	946	0.01
19	A	927	892	20.26
20	A	918	883	1.44
21	A	841	809	4.54
22	A	805	775	1.20
23	A	748	720	83.58
24	A	652	628	1.97
25	A	591	568	0.11
26	A	432	416	5.34
27	A	400	385	5.15
28	A	371	357	2.10
29	A	307	296	1.81
30	A	128	123	1.05
31	A	66	64	0.03
32	B	3193	3072	104.35
33	B	3172	3052	88.01
34	B	3164	3044	6.09
35	B	3150	3030	4.56
36	B	3145	3026	24.30
37	B	1687	1623	13.43
38	B	1658	1595	109.77
39	B	1586	1525	33.87
40	B	1514	1456	5.22
41	B	1461	1406	6.00
42	B	1391	1339	2.09
43	B	1322	1271	11.10
44	B	1287	1238	0.77
45	B	1146	1102	2.30
46	B	1068	1027	2.30
47	B	1027	988	1.12
48	B	1017	978	2.71
49	B	959	922	2.62
50	B	937	902	1.82
51	B	907	872	13.98
52	B	841	809	48.29
53	B	767	738	8.68
54	B	676	651	7.38
55	B	609	586	20.93
56	B	597	575	0.55
57	B	440	424	1.15
58	B	364	350	0.85
59	B	291	280	0.22
60	B	166	160	3.35

Unscaled Zero Point Vibrational Energy (zpe) 39973.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 38454.3 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 B3LYP/6-31G

A	B	C
0.06653	0.02440	0.01911

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	1.082	-0.199
C2	1.156	2.425	-0.575
C3	-0.020	3.069	-0.339
C4	-1.156	2.516	0.364
C5	-1.445	1.212	0.606
C6	-0.740	-0.003	0.133
C7	0.740	0.003	0.133
C8	1.445	-1.212	0.606
C9	1.156	-2.516	0.364
C10	0.020	-3.069	-0.339
C11	-1.156	-2.425	-0.575
C12	-1.522	-1.082	-0.199
H13	2.595	0.895	-0.192
H14	1.952	3.001	-1.044
H15	-0.098	4.113	-0.632
H16	-1.870	3.246	0.743
H17	-2.349	1.007	1.177
H18	2.349	-1.007	1.177
H19	1.870	-3.246	0.743
H20	0.098	-4.113	-0.632
H21	-1.952	-3.001	-1.044
H22	-2.595	-0.895	-0.192

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		1.4420	2.5196	3.0901	3.0765	2.5306	1.3731	2.4321	3.6596	4.4167	4.4284	3.7342	1.0893	2.1408	3.4647	4.1327	4.1087	2.6341	4.4430	5.4038	5.4268	4.5669
C2	1.4420		1.3621	2.4981	3.1033	3.1611	2.5578	3.8349	5.0293	5.6156	5.3730	4.4284	2.1347	1.0886	2.1044	3.4019	4.1675	4.0334	5.8660	6.6234	6.2708	5.0241
C3	2.5196	1.3621		1.4465	2.5242	3.1905	3.1948	4.6227	5.7511	6.1390	5.6156	4.4167	3.4042	2.0957	1.0871	2.1505	3.4607	4.9521	6.6807	7.1897	6.4094	4.7296
C4	3.0901	2.4981	1.4465		1.3569	2.5631	3.1574	4.5523	5.5381	5.7511	5.0293	3.6596	4.1247	3.4472	2.1595	1.0892	2.0881	5.0356	6.5199	6.8201	5.7490	3.7434
C5	3.0765	3.1033	2.5242	1.3569		1.4815	2.5418	3.7715	4.5523	4.6227	3.8349	2.4321	4.1300	4.1786	3.4294	2.0828	1.0891	4.4316	5.5574	5.6810	4.5530	2.5301
C6	2.5306	3.1611	3.1905	2.5631	1.4815		1.4808	2.5418	3.1574	3.1948	2.5578	1.3731	3.4695	4.2020	4.2353	3.4934	2.1669	3.4119	4.2082	4.2646	3.4415	2.0838
C7	1.3731	2.5578	3.1948	3.1574	2.5418	1.4808		1.4815	2.5631	3.1905	3.1611	2.5306	2.0838	3.4415	4.2646	4.2082	3.4119	2.1669	3.4934	4.2353	4.2020	3.4695
C8	2.4321	3.8349	4.6227	4.5523	3.7715	2.5418	1.4815		1.3569	2.5242	3.1033	3.0765	2.5301	4.5530	5.6810	5.5574	4.4316	1.0891	2.0828	3.4294	4.1786	4.1300
C9	3.6596	5.0293	5.7511	5.5381	4.5523	3.1574	2.5631	1.3569		1.4465	2.4981	3.0901	3.7434	5.7490	6.8201	6.5199	5.0356	2.0881	1.0892	2.1595	3.4472	4.1247
C10	4.4167	5.6156	6.1390	5.7511	4.6227	3.1948	3.1905	2.5242	1.4465		1.3621	2.5196	4.7296	6.4094	7.1897	6.6807	4.9521	3.4607	2.1505	1.0871	2.0957	3.4042
C11	4.4284	5.3730	5.6156	5.0293	3.8349	2.5578	3.1611	3.1033	2.4981	1.3621		1.4420	5.0241	6.2708	6.6234	5.8660	4.0334	4.1675	3.4019	2.1044	1.0886	2.1347
C12	3.7342	4.4284	4.4167	3.6596	2.4321	1.3731	2.5306	3.0765	3.0901	2.5196	1.4420		4.5669	5.4268	5.4038	4.4430	2.6341	4.1087	4.1327	3.4647	2.1408	1.0893
H13	1.0893	2.1347	3.4042	4.1247	4.1300	3.4695	2.0838	2.5301	3.7434	4.7296	5.0241	4.5669		2.3608	4.2198	5.1326	5.1314	2.3565	4.3071	5.6132	6.0482	5.4902
H14	2.1408	1.0886	2.0957	3.4472	4.1786	4.2020	3.4415	4.5530	5.7490	6.4094	6.2708	5.4268	2.3608		2.3691	4.2267	5.2354	4.5991	6.4984	7.3632	7.1600	6.0482
H15	3.4647	2.1044	1.0871	2.1595	3.4294	4.2353	4.2646	5.6810	6.8201	7.1897	6.6234	5.4038	4.2198	2.3691		2.4044	4.2412	5.9562	7.7415	8.2289	7.3632	5.6132
H16	4.1327	3.4019	2.1505	1.0892	2.0828	3.4934	4.2082	5.5574	6.5199	6.6807	5.8660	4.4430	5.1326	4.2267	2.4044		2.3310	6.0064	7.4930	7.7415	6.4984	4.3071
H17	4.1087	4.1675	3.4607	2.0881	1.0891	2.1669	3.4119	4.4316	5.0356	4.9521	4.0334	2.6341	5.1314	5.2354	4.2412	2.3310		5.1109	6.0064	5.9562	4.5991	2.3565
H18	2.6341	4.0334	4.9521	5.0356	4.4316	3.4119	2.1669	1.0891	2.0881	3.4607	4.1675	4.1087	2.3565	4.5991	5.9562	6.0064	5.1109		2.3310	4.2412	5.2354	5.1314
H19	4.4430	5.8660	6.6807	6.5199	5.5574	4.2082	3.4934	2.0828	1.0892	2.1505	3.4019	4.1327	4.3071	6.4984	7.7415	7.4930	6.0064	2.3310		2.4044	4.2267	5.1326
H20	5.4038	6.6234	7.1897	6.8201	5.6810	4.2646	4.2353	3.4294	2.1595	1.0871	2.1044	3.4647	5.6132	7.3632	8.2289	7.7415	5.9562	4.2412	2.4044		2.3691	4.2198
H21	5.4268	6.2708	6.4094	5.7490	4.5530	3.4415	4.2020	4.1786	3.4472	2.0957	1.0886	2.1408	6.0482	7.1600	7.3632	6.4984	4.5991	5.2354	4.2267	2.3691		2.3608
H22	4.5669	5.0241	4.7296	3.7434	2.5301	2.0838	3.4695	4.1300	4.1247	3.4042	2.1347	1.0893	5.4902	6.0482	5.6132	4.3071	2.3565	5.1314	5.1326	4.2198	2.3608

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.908	C1	C2	H14	114.833
C1	C7	C6	124.880	C1	C7	C8	116.810
C2	C1	C7	130.609	C2	C1	H13	114.259
C2	C3	C4	125.587	C2	C3	H15	118.030
C3	C2	H14	117.117	C3	C4	C5	128.391
C3	C4	H16	115.292	C4	C3	H15	116.217
C4	C5	C6	129.057	C4	C5	H17	116.802
C5	C4	H16	116.317	C5	C6	C7	118.192
C5	C6	C12	116.810	C6	C5	H17	114.035
C6	C7	C8	118.192	C6	C12	C11	130.609
C6	C12	H22	115.126	C7	C1	H13	115.126
C7	C6	C12	124.880	C7	C8	C9	129.057
C7	C8	H18	114.035	C8	C9	C10	128.391
C8	C9	H19	116.317	C9	C8	H18	116.802
C9	C10	C11	125.587	C9	C10	H20	116.217
C10	C9	H19	115.292	C10	C11	C12	127.908
C10	C11	H21	117.117	C11	C10	H20	118.030
C11	C12	H22	114.259	C12	C11	H21	114.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.103
3	C	-0.126
4	C	-0.108
5	C	-0.173
6	C	0.090
7	C	0.090
8	C	-0.173
9	C	-0.108
10	C	-0.126
11	C	-0.103
12	C	-0.195
13	H	0.116
14	H	0.122
15	H	0.121
16	H	0.124
17	H	0.132
18	H	0.132
19	H	0.124
20	H	0.121
21	H	0.122
22	H	0.116

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	0.301	0.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.474	-0.812	0.000
y	-0.812	-62.025	0.000
z	0.000	0.000	-73.221

Traceless
	x	y	z
x	4.149	-0.812	0.000
y	-0.812	6.323	0.000
z	0.000	0.000	-10.472

Polar
3z²-r²	-20.944
x²-y²	-1.450
xy	-0.812
xz	0.000
yz	0.000

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

	x	y	z
x	19.089	0.271	0.000
y	0.271	31.253	0.000
z	0.000	0.000	7.991

<r²> (average value of r²) Å²

<r²>	558.794
(<r²>)^1/2	23.639

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)