CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-460.712093
Energy at 298.15K	-460.721666
HF Energy	-460.712093
Nuclear repulsion energy	615.002545

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3070	1.64
2	A	3080	3046	5.11
3	A	3077	3043	1.85
4	A	3059	3026	0.00
5	A	3056	3023	0.35
6	A	1665	1647	2.11
7	A	1620	1602	4.97
8	A	1552	1535	1.32
9	A	1456	1440	0.01
10	A	1405	1390	0.00
11	A	1369	1354	0.70
12	A	1231	1217	0.12
13	A	1205	1192	0.04
14	A	1187	1174	0.46
15	A	1065	1054	1.37
16	A	982	971	1.33
17	A	963	953	0.18
18	A	949	939	0.03
19	A	880	870	5.87
20	A	868	859	7.79
21	A	799	790	2.57
22	A	753	745	0.11
23	A	703	696	81.70
24	A	654	647	5.49
25	A	578	571	0.00
26	A	414	409	5.79
27	A	376	372	5.26
28	A	352	348	1.49
29	A	287	283	3.30
30	A	121	119	1.16
31	A	62	62	0.03
32	B	3104	3070	20.93
33	B	3080	3046	18.98
34	B	3076	3043	5.39
35	B	3059	3026	0.13
36	B	3056	3023	16.19
37	B	1641	1623	89.34
38	B	1618	1601	59.58
39	B	1562	1545	52.15
40	B	1440	1425	14.38
41	B	1359	1344	11.17
42	B	1287	1273	2.58
43	B	1225	1211	10.89
44	B	1200	1187	1.30
45	B	1130	1118	1.97
46	B	1039	1028	4.19
47	B	963	953	2.99
48	B	955	945	5.08
49	B	945	935	6.72
50	B	901	891	0.37
51	B	850	841	12.61
52	B	793	785	46.74
53	B	723	715	13.02
54	B	647	640	7.18
55	B	580	574	15.36
56	B	576	569	11.90
57	B	408	404	0.93
58	B	348	344	1.15
59	B	278	275	0.71
60	B	147	146	3.72

Unscaled Zero Point Vibrational Energy (zpe) 38430.0 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 38011.1 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 LSDA/cc-pVTZ

A	B	C
0.06822	0.02506	0.01976

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	1.075	-0.199
C2	1.133	2.385	-0.592
C3	-0.040	3.020	-0.361
C4	-1.133	2.477	0.367
C5	-1.404	1.183	0.631
C6	-0.725	-0.006	0.142
C7	0.725	0.006	0.142
C8	1.404	-1.183	0.631
C9	1.133	-2.477	0.367
C10	0.040	-3.020	-0.361
C11	-1.133	-2.385	-0.592
C12	-1.500	-1.075	-0.199
H13	2.577	0.872	-0.198
H14	1.927	2.971	-1.066
H15	-0.122	4.067	-0.664
H16	-1.851	3.205	0.761
H17	-2.290	0.975	1.241
H18	2.290	-0.975	1.241
H19	1.851	-3.205	0.761
H20	0.122	-4.067	-0.664
H21	-1.927	-2.971	-1.066
H22	-2.577	-0.872	-0.198

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		1.4158	2.4859	3.0363	3.0217	2.4966	1.3636	2.4082	3.6150	4.3502	4.3656	3.6901	1.0963	2.1278	3.4344	4.0846	4.0553	2.6272	4.4002	5.3431	5.3721	4.5176
C2	1.4158		1.3539	2.4631	3.0620	3.1157	2.5231	3.7820	4.9553	5.5193	5.2815	4.3656	2.1280	1.0945	2.0996	3.3775	4.1310	3.9984	5.7958	6.5309	6.1867	4.9529
C3	2.4859	1.3539		1.4218	2.4933	3.1426	3.1502	4.5538	5.6673	6.0403	5.5193	4.3502	3.3895	2.0903	1.0927	2.1383	3.4364	4.8945	6.6016	7.0948	6.3201	4.6486
C4	3.0363	2.4631	1.4218		1.3471	2.5257	3.1000	4.4612	5.4472	5.6673	4.9553	3.6150	4.0818	3.4157	2.1485	1.0954	2.0867	4.9395	6.4294	6.7418	5.6882	3.6900
C5	3.0217	3.0620	2.4933	1.3471		1.4541	2.4815	3.6719	4.4612	4.5538	3.7820	2.4082	4.0779	4.1435	3.4108	2.0742	1.0957	4.3214	5.4648	5.6186	4.5179	2.5078
C6	2.4966	3.1157	3.1426	2.5257	1.4541		1.4501	2.4815	3.1000	3.1502	2.5231	1.3636	3.4335	4.1654	4.1948	3.4580	2.1493	3.3525	4.1536	4.2258	3.4197	2.0725
C7	1.3636	2.5231	3.1502	3.1000	2.4815	1.4501		1.4541	2.5257	3.1426	3.1157	2.4966	2.0725	3.4197	4.2258	4.1536	3.3525	2.1493	3.4580	4.1948	4.1654	3.4335
C8	2.4082	3.7820	4.5538	4.4612	3.6719	2.4815	1.4541		1.3471	2.4933	3.0620	3.0217	2.5078	4.5179	5.6186	5.4648	4.3214	1.0957	2.0742	3.4108	4.1435	4.0779
C9	3.6150	4.9553	5.6673	5.4472	4.4612	3.1000	2.5257	1.3471		1.4218	2.4631	3.0363	3.6900	5.6882	6.7418	6.4294	4.9395	2.0867	1.0954	2.1485	3.4157	4.0818
C10	4.3502	5.5193	6.0403	5.6673	4.5538	3.1502	3.1426	2.4933	1.4218		1.3539	2.4859	4.6486	6.3201	7.0948	6.6016	4.8945	3.4364	2.1383	1.0927	2.0903	3.3895
C11	4.3656	5.2815	5.5193	4.9553	3.7820	2.5231	3.1157	3.0620	2.4631	1.3539		1.4158	4.9529	6.1867	6.5309	5.7958	3.9984	4.1310	3.3775	2.0996	1.0945	2.1280
C12	3.6901	4.3656	4.3502	3.6150	2.4082	1.3636	2.4966	3.0217	3.0363	2.4859	1.4158		4.5176	5.3721	5.3431	4.4002	2.6272	4.0553	4.0846	3.4344	2.1278	1.0963
H13	1.0963	2.1280	3.3895	4.0818	4.0779	3.4335	2.0725	2.5078	3.6900	4.6486	4.9529	4.5176		2.3623	4.2079	5.0956	5.0762	2.3588	4.2506	5.5349	5.9839	5.4410
H14	2.1278	1.0945	2.0903	3.4157	4.1435	4.1654	3.4197	4.5179	5.6882	6.3201	6.1867	5.3721	2.3623		2.3581	4.2032	5.2046	4.5851	6.4405	7.2761	7.0818	5.9839
H15	3.4344	2.0996	1.0927	2.1485	3.4108	4.1948	4.2258	5.6186	6.7418	7.0948	6.5309	5.3431	4.2079	2.3581		2.4009	4.2293	5.9048	7.6678	8.1367	7.2761	5.5349
H16	4.0846	3.3775	2.1383	1.0954	2.0742	3.4580	4.1536	5.4648	6.4294	6.6016	5.7958	4.4002	5.0956	4.2032	2.4009		2.3224	5.9032	7.4015	7.6678	6.4405	4.2506
H17	4.0553	4.1310	3.4364	2.0867	1.0957	2.1493	3.3525	4.3214	4.9395	4.8945	3.9984	2.6272	5.0762	5.2046	4.2293	2.3224		4.9782	5.9032	5.9048	4.5851	2.3588
H18	2.6272	3.9984	4.8945	4.9395	4.3214	3.3525	2.1493	1.0957	2.0867	3.4364	4.1310	4.0553	2.3588	4.5851	5.9048	5.9032	4.9782		2.3224	4.2293	5.2046	5.0762
H19	4.4002	5.7958	6.6016	6.4294	5.4648	4.1536	3.4580	2.0742	1.0954	2.1383	3.3775	4.0846	4.2506	6.4405	7.6678	7.4015	5.9032	2.3224		2.4009	4.2032	5.0956
H20	5.3431	6.5309	7.0948	6.7418	5.6186	4.2258	4.1948	3.4108	2.1485	1.0927	2.0996	3.4344	5.5349	7.2761	8.1367	7.6678	5.9048	4.2293	2.4009		2.3581	4.2079
H21	5.3721	6.1867	6.3201	5.6882	4.5179	3.4197	4.1654	4.1435	3.4157	2.0903	1.0945	2.1278	5.9839	7.0818	7.2761	6.4405	4.5851	5.2046	4.2032	2.3581		2.3623
H22	4.5176	4.9529	4.6486	3.6900	2.5078	2.0725	3.4335	4.0779	4.0818	3.3895	2.1280	1.0963	5.4410	5.9839	5.5349	4.2506	2.3588	5.0762	5.0956	4.2079	2.3623

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.654	C1	C2	H14	115.314
C1	C7	C6	125.041	C1	C7	C8	117.413
C2	C1	C7	130.390	C2	C1	H13	115.204
C2	C3	C4	125.070	C2	C3	H15	117.820
C3	C2	H14	116.841	C3	C4	C5	128.420
C3	C4	H16	115.705	C4	C3	H15	116.787
C4	C5	C6	128.718	C4	C5	H17	116.975
C5	C4	H16	115.874	C5	C6	C7	117.401
C5	C6	C12	117.413	C6	C5	H17	114.169
C6	C7	C8	117.401	C6	C12	C11	130.390
C6	C12	H22	114.375	C7	C1	H13	114.375
C7	C6	C12	125.041	C7	C8	C9	128.718
C7	C8	H18	114.169	C8	C9	C10	128.420
C8	C9	H19	115.874	C9	C8	H18	116.975
C9	C10	C11	125.070	C9	C10	H20	116.787
C10	C9	H19	115.705	C10	C11	C12	127.654
C10	C11	H21	116.841	C11	C10	H20	117.820
C11	C12	H22	115.204	C12	C11	H21	115.314

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.184
2	C	-0.101
3	C	-0.133
4	C	-0.077
5	C	-0.177
6	C	0.142
7	C	0.142
8	C	-0.177
9	C	-0.077
10	C	-0.133
11	C	-0.101
12	C	-0.184
13	H	0.094
14	H	0.105
15	H	0.103
16	H	0.109
17	H	0.118
18	H	0.118
19	H	0.109
20	H	0.103
21	H	0.105
22	H	0.094

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	0.254	0.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.022	-0.891	0.000
y	-0.891	-62.783	0.000
z	0.000	0.000	-73.959

Traceless
	x	y	z
x	4.349	-0.891	0.000
y	-0.891	6.208	0.000
z	0.000	0.000	-10.557

Polar
3z²-r²	-21.114
x²-y²	-1.239
xy	-0.891
xz	0.000
yz	0.000

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

	x	y	z
x	21.447	-0.044	0.000
y	-0.044	34.334	0.000
z	0.000	0.000	11.748

<r²> (average value of r²) Å²

<r²>	544.680
(<r²>)^1/2	23.338

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: LSDA/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: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)