CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-462.758362
Energy at 298.15K	-462.767887
HF Energy	-462.758362
Nuclear repulsion energy	608.787362

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3080	2.54
2	A	3079	3057	13.10
3	A	3076	3055	1.59
4	A	3058	3037	0.11
5	A	3057	3036	0.26
6	A	1633	1622	1.96
7	A	1579	1568	3.78
8	A	1507	1496	1.42
9	A	1433	1423	0.08
10	A	1410	1401	0.00
11	A	1369	1359	0.83
12	A	1232	1224	0.10
13	A	1220	1211	0.03
14	A	1189	1181	0.42
15	A	1045	1038	1.09
16	A	967	961	1.15
17	A	956	949	0.00
18	A	944	937	0.01
19	A	873	867	3.93
20	A	863	857	8.87
21	A	794	789	3.18
22	A	755	750	0.40
23	A	704	699	74.58
24	A	635	631	3.13
25	A	569	565	0.00
26	A	412	409	5.33
27	A	377	374	4.50
28	A	351	349	1.63
29	A	288	286	2.70
30	A	120	119	1.00
31	A	62	62	0.02
32	B	3101	3080	53.87
33	B	3079	3058	51.82
34	B	3074	3053	4.48
35	B	3059	3038	3.19
36	B	3056	3035	18.69
37	B	1607	1596	33.42
38	B	1582	1571	104.46
39	B	1518	1508	47.47
40	B	1435	1426	10.93
41	B	1370	1361	8.76
42	B	1300	1291	2.89
43	B	1236	1228	15.46
44	B	1209	1201	0.81
45	B	1108	1101	3.19
46	B	1024	1017	4.00
47	B	960	953	2.98
48	B	952	945	1.79
49	B	921	915	8.57
50	B	895	889	0.06
51	B	849	843	11.33
52	B	793	788	48.75
53	B	723	718	10.39
54	B	644	640	6.75
55	B	578	574	24.64
56	B	568	564	1.50
57	B	412	409	0.85
58	B	346	343	1.11
59	B	278	276	0.64
60	B	150	149	3.39

Unscaled Zero Point Vibrational Energy (zpe) 38242.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 37978.5 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.06695	0.02451	0.01925

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	1.087	-0.199
C2	1.151	2.418	-0.580
C3	-0.031	3.060	-0.351
C4	-1.151	2.507	0.362
C5	-1.429	1.202	0.618
C6	-0.735	-0.005	0.139
C7	0.735	0.005	0.139
C8	1.429	-1.202	0.618
C9	1.151	-2.507	0.362
C10	0.031	-3.060	-0.351
C11	-1.151	-2.418	-0.580
C12	-1.516	-1.087	-0.199
H13	2.593	0.889	-0.202
H14	1.950	3.004	-1.042
H15	-0.108	4.109	-0.643
H16	-1.873	3.234	0.746
H17	-2.327	0.998	1.209
H18	2.327	-0.998	1.209
H19	1.873	-3.234	0.746
H20	0.108	-4.109	-0.643
H21	-1.950	-3.004	-1.042
H22	-2.593	-0.889	-0.202

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		1.4324	2.5125	3.0731	3.0589	2.5245	1.3761	2.4315	3.6552	4.4073	4.4206	3.7308	1.0945	2.1391	3.4599	4.1218	4.0939	2.6425	4.4368	5.4019	5.4278	4.5592
C2	1.4324		1.3647	2.4888	3.0938	3.1536	2.5517	3.8234	5.0141	5.5962	5.3559	4.4206	2.1354	1.0934	2.1090	3.4012	4.1611	4.0312	5.8500	6.6105	6.2633	5.0093
C3	2.5125	1.3647		1.4383	2.5190	3.1831	3.1872	4.6086	5.7355	6.1207	5.5962	4.4073	3.4091	2.0993	1.0918	2.1506	3.4580	4.9458	6.6666	7.1768	6.3980	4.7094
C4	3.0731	2.4888	1.4383		1.3582	2.5561	3.1403	4.5253	5.5164	5.7355	5.0141	3.6552	4.1170	3.4403	2.1607	1.0942	2.0921	5.0092	6.4995	6.8093	5.7428	3.7321
C5	3.0589	3.0938	2.5190	1.3582		1.4731	2.5190	3.7355	4.5253	4.6086	3.8234	2.4315	4.1168	4.1741	3.4336	2.0835	1.0941	4.3932	5.5318	5.6713	4.5516	2.5294
C6	2.5245	3.1536	3.1831	2.5561	1.4731		1.4694	2.5190	3.1403	3.1872	2.5517	1.3761	3.4623	4.2023	4.2350	3.4866	2.1649	3.3918	4.1942	4.2618	3.4443	2.0855
C7	1.3761	2.5517	3.1872	3.1403	2.5190	1.4694		1.4731	2.5561	3.1831	3.1536	2.5245	2.0855	3.4443	4.2618	4.1942	3.3918	2.1649	3.4866	4.2350	4.2023	3.4623
C8	2.4315	3.8234	4.6086	4.5253	3.7355	2.5190	1.4731		1.3582	2.5190	3.0938	3.0589	2.5294	4.5516	5.6713	5.5318	4.3932	1.0941	2.0835	3.4336	4.1741	4.1168
C9	3.6552	5.0141	5.7355	5.5164	4.5253	3.1403	2.5561	1.3582		1.4383	2.4888	3.0731	3.7321	5.7428	6.8093	6.4995	5.0092	2.0921	1.0942	2.1607	3.4403	4.1170
C10	4.4073	5.5962	6.1207	5.7355	4.6086	3.1872	3.1831	2.5190	1.4383		1.3647	2.5125	4.7094	6.3980	7.1768	6.6666	4.9458	3.4580	2.1506	1.0918	2.0993	3.4091
C11	4.4206	5.3559	5.5962	5.0141	3.8234	2.5517	3.1536	3.0938	2.4888	1.3647		1.4324	5.0093	6.2633	6.6105	5.8500	4.0312	4.1611	3.4012	2.1090	1.0934	2.1354
C12	3.7308	4.4206	4.4073	3.6552	2.4315	1.3761	2.5245	3.0589	3.0731	2.5125	1.4324		4.5592	5.4278	5.4019	4.4368	2.6425	4.0939	4.1218	3.4599	2.1391	1.0945
H13	1.0945	2.1354	3.4091	4.1170	4.1168	3.4623	2.0855	2.5294	3.7321	4.7094	5.0093	4.5592		2.3646	4.2257	5.1323	5.1194	2.3709	4.2911	5.5994	6.0414	5.4817
H14	2.1391	1.0934	2.0993	3.4403	4.1741	4.2023	3.4443	4.5516	5.7428	6.3980	6.2633	5.4278	2.3646		2.3695	4.2268	5.2332	4.6066	6.4894	7.3590	7.1632	6.0414
H15	3.4599	2.1090	1.0918	2.1607	3.4336	4.2350	4.2618	5.6713	6.8093	7.1768	6.6105	5.4019	4.2257	2.3695		2.4111	4.2473	5.9530	7.7313	8.2215	7.3590	5.5994
H16	4.1218	3.4012	2.1506	1.0942	2.0835	3.4866	4.1942	5.5318	6.4995	6.6666	5.8500	4.4368	5.1323	4.2268	2.4111		2.3282	5.9801	7.4742	7.7313	6.4894	4.2911
H17	4.0939	4.1611	3.4580	2.0921	1.0941	2.1649	3.3918	4.3932	5.0092	4.9458	4.0312	2.6425	5.1194	5.2332	4.2473	2.3282		5.0639	5.9801	5.9530	4.6066	2.3709
H18	2.6425	4.0312	4.9458	5.0092	4.3932	3.3918	2.1649	1.0941	2.0921	3.4580	4.1611	4.0939	2.3709	4.6066	5.9530	5.9801	5.0639		2.3282	4.2473	5.2332	5.1194
H19	4.4368	5.8500	6.6666	6.4995	5.5318	4.1942	3.4866	2.0835	1.0942	2.1506	3.4012	4.1218	4.2911	6.4894	7.7313	7.4742	5.9801	2.3282		2.4111	4.2268	5.1323
H20	5.4019	6.6105	7.1768	6.8093	5.6713	4.2618	4.2350	3.4336	2.1607	1.0918	2.1090	3.4599	5.5994	7.3590	8.2215	7.7313	5.9530	4.2473	2.4111		2.3695	4.2257
H21	5.4278	6.2633	6.3980	5.7428	4.5516	3.4443	4.2023	4.1741	3.4403	2.0993	1.0934	2.1391	6.0414	7.1632	7.3590	6.4894	4.6066	5.2332	4.2268	2.3695		2.3646
H22	4.5592	5.0093	4.7094	3.7321	2.5294	2.0855	3.4623	4.1168	4.1170	3.4091	2.1354	1.0945	5.4817	6.0414	5.5994	4.2911	2.3709	5.1194	5.1323	4.2257	2.3646

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.846	C1	C2	H14	115.099
C1	C7	C6	125.003	C1	C7	C8	117.124
C2	C1	C7	130.603	C2	C1	H13	114.699
C2	C3	C4	125.205	C2	C3	H15	117.882
C3	C2	H14	116.874	C3	C4	C5	128.502
C3	C4	H16	115.584	C4	C3	H15	116.634
C4	C5	C6	129.012	C4	C5	H17	116.702
C5	C4	H16	115.914	C5	C6	C7	117.751
C5	C6	C12	117.124	C6	C5	H17	114.168
C6	C7	C8	117.751	C6	C12	C11	130.603
C6	C12	H22	114.674	C7	C1	H13	114.674
C7	C6	C12	125.003	C7	C8	C9	129.012
C7	C8	H18	114.168	C8	C9	C10	128.502
C8	C9	H19	115.914	C9	C8	H18	116.702
C9	C10	C11	125.205	C9	C10	H20	116.634
C10	C9	H19	115.584	C10	C11	C12	127.846
C10	C11	H21	116.874	C11	C10	H20	117.882
C11	C12	H22	114.699	C12	C11	H21	115.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.158
2	C	-0.091
3	C	-0.116
4	C	-0.074
5	C	-0.147
6	C	0.113
7	C	0.113
8	C	-0.147
9	C	-0.074
10	C	-0.116
11	C	-0.091
12	C	-0.158
13	H	0.081
14	H	0.096
15	H	0.095
16	H	0.099
17	H	0.102
18	H	0.102
19	H	0.099
20	H	0.095
21	H	0.096
22	H	0.081

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	0.235	0.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.395	-0.833	0.000
y	-0.833	-63.293	0.000
z	0.000	0.000	-74.053

Traceless
	x	y	z
x	4.279	-0.833	0.000
y	-0.833	5.931	0.000
z	0.000	0.000	-10.209

Polar
3z²-r²	-20.419
x²-y²	-1.101
xy	-0.833
xz	0.000
yz	0.000

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

	x	y	z
x	21.746	0.032	0.000
y	0.032	35.078	0.000
z	0.000	0.000	11.666

<r²> (average value of r²) Å²

<r²>	556.557
(<r²>)^1/2	23.591

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)