CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-460.143889
Energy at 298.15K	-460.153744
HF Energy	-460.143889
Nuclear repulsion energy	613.825787

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3077	3.23
2	A	3187	3059	18.31
3	A	3181	3054	0.41
4	A	3165	3038	0.51
5	A	3164	3037	0.00
6	A	1717	1648	4.88
7	A	1663	1597	2.48
8	A	1619	1554	0.43
9	A	1508	1448	0.01
10	A	1473	1414	0.64
11	A	1448	1389	2.35
12	A	1313	1261	0.15
13	A	1298	1246	0.03
14	A	1227	1178	0.22
15	A	1075	1032	0.78
16	A	1026	985	0.56
17	A	1015	974	0.43
18	A	971	932	0.29
19	A	923	886	18.96
20	A	917	880	2.61
21	A	847	813	2.28
22	A	791	759	0.10
23	A	734	705	95.45
24	A	675	648	2.68
25	A	583	560	0.14
26	A	441	423	3.89
27	A	388	373	7.08
28	A	357	343	1.89
29	A	282	271	3.00
30	A	127	122	1.51
31	A	72	69	0.01
32	B	3205	3076	53.88
33	B	3187	3060	31.92
34	B	3180	3053	2.71
35	B	3167	3040	4.81
36	B	3163	3036	11.35
37	B	1688	1620	4.35
38	B	1666	1600	70.56
39	B	1584	1520	14.53
40	B	1511	1451	5.57
41	B	1457	1399	6.58
42	B	1377	1322	1.10
43	B	1312	1259	1.65
44	B	1292	1240	3.43
45	B	1144	1099	1.83
46	B	1056	1014	1.65
47	B	1024	983	0.10
48	B	1011	971	1.75
49	B	962	924	3.44
50	B	937	900	0.17
51	B	891	855	16.25
52	B	820	787	56.99
53	B	741	711	32.02
54	B	662	635	6.01
55	B	605	580	1.23
56	B	577	554	22.55
57	B	428	410	2.04
58	B	365	351	2.02
59	B	282	271	0.38
60	B	153	146	3.32

Unscaled Zero Point Vibrational Energy (zpe) 39919.4 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 38318.6 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 HSEh1PBE/3-21G*

A	B	C
0.06601	0.02517	0.02042

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	1.022	-0.247
C2	1.094	2.312	-0.727
C3	-0.059	2.961	-0.433
C4	-1.094	2.483	0.451
C5	-1.368	1.203	0.774
C6	-0.737	0.008	0.179
C7	0.737	-0.008	0.179
C8	1.368	-1.203	0.774
C9	1.094	-2.483	0.451
C10	0.059	-2.961	-0.433
C11	-1.094	-2.312	-0.727
C12	-1.512	-1.022	-0.247
H13	2.587	0.849	-0.243
H14	1.831	2.848	-1.323
H15	-0.184	3.973	-0.811
H16	-1.714	3.253	0.906
H17	-2.159	1.008	1.496
H18	2.159	-1.008	1.496
H19	1.714	-3.253	0.906
H20	0.184	-3.973	-0.811
H21	-1.831	-2.848	-1.323
H22	-2.587	-0.849	-0.243

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		1.4385	2.5025	3.0678	3.0607	2.5040	1.3576	2.4524	3.5979	4.2443	4.2595	3.6503	1.0892	2.1428	3.4494	4.0884	4.0635	2.7528	4.4325	5.1995	5.2259	4.5062
C2	1.4385		1.3555	2.4911	3.0896	3.0801	2.5164	3.8321	4.9375	5.3824	5.1166	4.2595	2.1460	1.0880	2.0969	3.3823	4.1504	4.1351	5.8330	6.3516	5.9617	4.8767
C3	2.5025	1.3555		1.4429	2.5024	3.0915	3.1344	4.5642	5.6343	5.9237	5.3824	4.2443	3.3913	2.0916	1.0870	2.1492	3.4564	4.9389	6.5995	6.9487	6.1383	4.5766
C4	3.0678	2.4911	1.4429		1.3480	2.5150	3.1032	4.4437	5.4259	5.6343	4.9375	3.5979	4.0870	3.4399	2.1544	1.0888	2.0979	4.8842	6.4023	6.7005	5.6659	3.7161
C5	3.0607	3.0896	2.5024	1.3480		1.4762	2.5001	3.6426	4.4437	4.5642	3.8321	2.4524	4.0990	4.1632	3.4040	2.0834	1.0886	4.2240	5.4193	5.6307	4.5847	2.5945
C6	2.5040	3.0801	3.0915	2.5150	1.4762		1.4746	2.5001	3.1032	3.1344	2.5164	1.3576	3.4552	4.1130	4.1241	3.4660	2.1805	3.3394	4.1438	4.2041	3.4069	2.0821
C7	1.3576	2.5164	3.1344	3.1032	2.5001	1.4746		1.4762	2.5150	3.0915	3.0801	2.5040	2.0821	3.4069	4.2041	4.1438	3.3394	2.1805	3.4660	4.1241	4.1130	3.4552
C8	2.4524	3.8321	4.5642	4.4437	3.6426	2.5001	1.4762		1.3480	2.5024	3.0896	3.0607	2.5945	4.5847	5.6307	5.4193	4.2240	1.0886	2.0834	3.4040	4.1632	4.0990
C9	3.5979	4.9375	5.6343	5.4259	4.4437	3.1032	2.5150	1.3480		1.4429	2.4911	3.0678	3.7161	5.6659	6.7005	6.4023	4.8842	2.0979	1.0888	2.1544	3.4399	4.0870
C10	4.2443	5.3824	5.9237	5.6343	4.5642	3.1344	3.0915	2.5024	1.4429		1.3555	2.5025	4.5766	6.1383	6.9487	6.5995	4.9389	3.4564	2.1492	1.0870	2.0916	3.3913
C11	4.2595	5.1166	5.3824	4.9375	3.8321	2.5164	3.0801	3.0896	2.4911	1.3555		1.4385	4.8767	5.9617	6.3516	5.8330	4.1351	4.1504	3.3823	2.0969	1.0880	2.1460
C12	3.6503	4.2595	4.2443	3.5979	2.4524	1.3576	2.5040	3.0607	3.0678	2.5025	1.4385		4.5062	5.2259	5.1995	4.4325	2.7528	4.0635	4.0884	3.4494	2.1428	1.0892
H13	1.0892	2.1460	3.3913	4.0870	4.0990	3.4552	2.0821	2.5945	3.7161	4.5766	4.8767	4.5062		2.3946	4.2141	5.0601	5.0571	2.5800	4.3482	5.4176	5.8610	5.4460
H14	2.1428	1.0880	2.0916	3.4399	4.1632	4.1130	3.4069	4.5847	5.6659	6.1383	5.9617	5.2259	2.3946		2.3630	4.2069	5.2198	4.7875	6.4963	7.0359	6.7715	5.8610
H15	3.4494	2.0969	1.0870	2.1544	3.4040	4.1241	4.2041	5.6307	6.7005	6.9487	6.3516	5.1995	4.2141	2.3630		2.4103	4.2444	5.9677	7.6656	7.9544	7.0359	5.4176
H16	4.0884	3.3823	2.1492	1.0888	2.0834	3.4660	4.1438	5.4193	6.4023	6.5995	5.8330	4.4325	5.0601	4.2069	2.4103		2.3635	5.7879	7.3539	7.6656	6.4963	4.3482
H17	4.0635	4.1504	3.4564	2.0979	1.0886	2.1805	3.3394	4.2240	4.8842	4.9389	4.1351	2.7528	5.0571	5.2198	4.2444	2.3635		4.7643	5.7879	5.9677	4.7875	2.5800
H18	2.7528	4.1351	4.9389	4.8842	4.2240	3.3394	2.1805	1.0886	2.0979	3.4564	4.1504	4.0635	2.5800	4.7875	5.9677	5.7879	4.7643		2.3635	4.2444	5.2198	5.0571
H19	4.4325	5.8330	6.5995	6.4023	5.4193	4.1438	3.4660	2.0834	1.0888	2.1492	3.3823	4.0884	4.3482	6.4963	7.6656	7.3539	5.7879	2.3635		2.4103	4.2069	5.0601
H20	5.1995	6.3516	6.9487	6.7005	5.6307	4.2041	4.1241	3.4040	2.1544	1.0870	2.0969	3.4494	5.4176	7.0359	7.9544	7.6656	5.9677	4.2444	2.4103		2.3630	4.2141
H21	5.2259	5.9617	6.1383	5.6659	4.5847	3.4069	4.1130	4.1632	3.4399	2.0916	1.0880	2.1428	5.8610	6.7715	7.0359	6.4963	4.7875	5.2198	4.2069	2.3630		2.3946
H22	4.5062	4.8767	4.5766	3.7161	2.5945	2.0821	3.4552	4.0990	4.0870	3.3913	2.1460	1.0892	5.4460	5.8610	5.4176	4.3482	2.5800	5.0571	5.0601	4.2141	2.3946

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.156	C1	C2	H14	115.317
C1	C7	C6	124.231	C1	C7	C8	119.805
C2	C1	C7	128.285	C2	C1	H13	115.508
C2	C3	C4	125.762	C2	C3	H15	117.878
C3	C2	H14	117.314	C3	C4	C5	127.406
C3	C4	H16	115.479	C4	C3	H15	116.065
C4	C5	C6	125.816	C4	C5	H17	118.465
C5	C4	H16	117.114	C5	C6	C7	115.826
C5	C6	C12	119.805	C6	C5	H17	115.630
C6	C7	C8	115.826	C6	C12	C11	128.285
C6	C12	H22	116.198	C7	C1	H13	116.198
C7	C6	C12	124.231	C7	C8	C9	125.816
C7	C8	H18	115.630	C8	C9	C10	127.406
C8	C9	H19	117.114	C9	C8	H18	118.465
C9	C10	C11	125.762	C9	C10	H20	116.065
C10	C9	H19	115.479	C10	C11	C12	127.156
C10	C11	H21	117.314	C11	C10	H20	117.878
C11	C12	H22	115.508	C12	C11	H21	115.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.210
3	C	-0.230
4	C	-0.207
5	C	-0.208
6	C	-0.050
7	C	-0.050
8	C	-0.208
9	C	-0.207
10	C	-0.230
11	C	-0.210
12	C	-0.206
13	H	0.216
14	H	0.221
15	H	0.219
16	H	0.223
17	H	0.231
18	H	0.231
19	H	0.223
20	H	0.219
21	H	0.221
22	H	0.216

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	0.464	0.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.468	-1.031	0.000
y	-1.031	-61.010	0.000
z	0.000	0.000	-72.812

Traceless
	x	y	z
x	3.443	-1.031	0.000
y	-1.031	7.130	0.000
z	0.000	0.000	-10.573

Polar
3z²-r²	-21.146
x²-y²	-2.458
xy	-1.031
xz	0.000
yz	0.000

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

	x	y	z
x	17.206	-0.301	0.000
y	-0.301	27.306	0.000
z	0.000	0.000	8.676

<r²> (average value of r²) Å²

<r²>	537.679
(<r²>)^1/2	23.188

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)