CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-463.052977
Energy at 298.15K	-463.062511
HF Energy	-463.052977
Nuclear repulsion energy	610.405272

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3074	3.49
2	A	3098	3054	22.48
3	A	3095	3050	0.32
4	A	3078	3033	0.17
5	A	3077	3033	0.30
6	A	1644	1620	2.32
7	A	1586	1564	4.47
8	A	1525	1503	1.07
9	A	1449	1428	0.04
10	A	1425	1404	0.00
11	A	1384	1364	1.14
12	A	1248	1230	0.01
13	A	1241	1223	0.05
14	A	1197	1180	0.58
15	A	1049	1034	1.27
16	A	965	952	1.35
17	A	949	935	0.01
18	A	938	925	0.07
19	A	882	870	3.98
20	A	864	852	9.09
21	A	804	792	1.83
22	A	755	744	0.01
23	A	703	693	78.76
24	A	644	635	3.24
25	A	564	556	0.00
26	A	422	416	4.83
27	A	379	373	4.92
28	A	351	346	2.13
29	A	286	282	3.06
30	A	117	115	1.20
31	A	62	61	0.01
32	B	3118	3073	74.45
33	B	3099	3054	65.17
34	B	3093	3049	4.65
35	B	3080	3035	3.56
36	B	3076	3032	20.12
37	B	1617	1593	17.21
38	B	1589	1566	102.13
39	B	1520	1499	33.40
40	B	1453	1432	7.69
41	B	1390	1370	7.26
42	B	1317	1298	2.84
43	B	1252	1234	12.94
44	B	1229	1211	1.93
45	B	1113	1097	3.22
46	B	1028	1013	3.77
47	B	954	940	3.14
48	B	944	930	1.14
49	B	924	911	7.00
50	B	903	890	0.14
51	B	849	837	13.13
52	B	789	777	54.75
53	B	721	710	13.82
54	B	647	637	7.55
55	B	577	569	26.77
56	B	569	561	3.07
57	B	418	412	1.09
58	B	351	346	1.69
59	B	279	275	0.47
60	B	144	142	3.89

Unscaled Zero Point Vibrational Energy (zpe) 38470.1 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 37916.1 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 B97D3/TZVP

A	B	C
0.06657	0.02473	0.01963

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.515	-1.063	-0.219
C2	-1.133	-2.381	-0.635
C3	0.041	-3.027	-0.382
C4	1.133	-2.500	0.394
C5	1.409	-1.203	0.676
C6	0.735	-0.000	0.158
C7	-0.735	0.000	0.158
C8	-1.409	1.203	0.676
C9	-1.133	2.500	0.394
C10	-0.041	3.027	-0.382
C11	1.133	2.381	-0.635
C12	1.515	1.063	-0.219
H13	-2.589	-0.872	-0.227
H14	-1.911	-2.952	-1.141
H15	0.129	-4.064	-0.702
H16	1.822	-3.241	0.801
H17	2.270	-1.004	1.315
H18	-2.270	1.004	1.315
H19	-1.822	3.241	0.801
H20	-0.129	4.064	-0.702
H21	1.911	2.952	-1.141
H22	2.589	0.872	-0.227

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		1.4332	2.5105	3.0741	3.0615	2.5171	1.3715	2.4395	3.6363	4.3508	4.3641	3.7017	1.0909	2.1382	3.4550	4.1133	4.0849	2.6837	4.4345	5.3331	5.3581	4.5372
C2	1.4332		1.3635	2.4908	3.0932	3.1281	2.5405	3.8264	4.9883	5.5226	5.2731	4.3641	2.1361	1.0901	2.1045	3.3960	4.1566	4.0690	5.8432	6.5227	6.1610	4.9595
C3	2.5105	1.3635		1.4388	2.5134	3.1519	3.1711	4.5954	5.7034	6.0544	5.5226	4.3508	3.4034	2.0962	1.0887	2.1486	3.4553	4.9472	6.6452	7.1000	6.3101	4.6601
C4	3.0741	2.4908	1.4388		1.3560	2.5427	3.1300	4.5010	5.4898	5.7034	4.9883	3.6363	4.1092	3.4388	2.1568	1.0909	2.0931	4.9713	6.4701	6.7734	5.7171	3.7253
C5	3.0615	3.0932	2.5134	1.3560		1.4736	2.5133	3.7064	4.5010	4.5954	3.8264	2.4395	4.1123	4.1697	3.4235	2.0830	1.0905	4.3387	5.4966	5.6576	4.5627	2.5522
C6	2.5171	3.1281	3.1519	2.5427	1.4736		1.4704	2.5133	3.1300	3.1711	2.5405	1.3715	3.4579	4.1716	4.1976	3.4785	2.1693	3.3739	4.1785	4.2427	3.4325	2.0842
C7	1.3715	2.5405	3.1711	3.1300	2.5133	1.4704		1.4736	2.5427	3.1519	3.1281	2.5171	2.0842	3.4325	4.2427	4.1785	3.3739	2.1693	3.4785	4.1976	4.1716	3.4579
C8	2.4395	3.8264	4.5954	4.5010	3.7064	2.5133	1.4736		1.3560	2.5134	3.0932	3.0615	2.5522	4.5627	5.6576	5.4966	4.3387	1.0905	2.0830	3.4235	4.1697	4.1123
C9	3.6363	4.9883	5.7034	5.4898	4.5010	3.1300	2.5427	1.3560		1.4388	2.4908	3.0741	3.7253	5.7171	6.7734	6.4701	4.9713	2.0931	1.0909	2.1568	3.4388	4.1092
C10	4.3508	5.5226	6.0544	5.7034	4.5954	3.1711	3.1519	2.5134	1.4388		1.3635	2.5105	4.6601	6.3101	7.1000	6.6452	4.9472	3.4553	2.1486	1.0887	2.0962	3.4034
C11	4.3641	5.2731	5.5226	4.9883	3.8264	2.5405	3.1281	3.0932	2.4908	1.3635		1.4332	4.9595	6.1610	6.5227	5.8432	4.0690	4.1566	3.3960	2.1045	1.0901	2.1361
C12	3.7017	4.3641	4.3508	3.6363	2.4395	1.3715	2.5171	3.0615	3.0741	2.5105	1.4332		4.5372	5.3581	5.3331	4.4345	2.6837	4.0849	4.1133	3.4550	2.1382	1.0909
H13	1.0909	2.1361	3.4034	4.1092	4.1123	3.4579	2.0842	2.5522	3.7253	4.6601	4.9595	4.5372		2.3705	4.2189	5.1114	5.0998	2.4496	4.3083	5.5352	5.9755	5.4634
H14	2.1382	1.0901	2.0962	3.4388	4.1697	4.1716	3.4325	4.5627	5.7171	6.3101	6.1610	5.3581	2.3705		2.3649	4.2183	5.2260	4.6704	6.4907	7.2516	7.0329	5.9755
H15	3.4550	2.1045	1.0887	2.1568	3.4235	4.1976	4.2427	5.6576	6.7734	7.1000	6.5227	5.3331	4.2189	2.3649		2.4086	4.2441	5.9593	7.7089	8.1317	7.2516	5.5352
H16	4.1133	3.3960	2.1486	1.0909	2.0830	3.4785	4.1785	5.4966	6.4701	6.6452	5.8432	4.4345	5.1114	4.2183	2.4086		2.3384	5.9195	7.4366	7.7089	6.4907	4.3083
H17	4.0849	4.1566	3.4553	2.0931	1.0905	2.1693	3.3739	4.3387	4.9713	4.9472	4.0690	2.6837	5.0998	5.2260	4.2441	2.3384		4.9655	5.9195	5.9593	4.6704	2.4496
H18	2.6837	4.0690	4.9472	4.9713	4.3387	3.3739	2.1693	1.0905	2.0931	3.4553	4.1566	4.0849	2.4496	4.6704	5.9593	5.9195	4.9655		2.3384	4.2441	5.2260	5.0998
H19	4.4345	5.8432	6.6452	6.4701	5.4966	4.1785	3.4785	2.0830	1.0909	2.1486	3.3960	4.1133	4.3083	6.4907	7.7089	7.4366	5.9195	2.3384		2.4086	4.2183	5.1114
H20	5.3331	6.5227	7.1000	6.7734	5.6576	4.2427	4.1976	3.4235	2.1568	1.0887	2.1045	3.4550	5.5352	7.2516	8.1317	7.7089	5.9593	4.2441	2.4086		2.3649	4.2189
H21	5.3581	6.1610	6.3101	5.7171	4.5627	3.4325	4.1716	4.1697	3.4388	2.0962	1.0901	2.1382	5.9755	7.0329	7.2516	6.4907	4.6704	5.2260	4.2183	2.3649		2.3705
H22	4.5372	4.9595	4.6601	3.7253	2.5522	2.0842	3.4579	4.1123	4.1092	3.4034	2.1361	1.0909	5.4634	5.9755	5.5352	4.3083	2.4496	5.0998	5.1114	4.2189	2.3705

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.683	C1	C2	H14	115.182
C1	C7	C6	124.640	C1	C7	C8	118.025
C2	C1	C7	129.857	C2	C1	H13	114.946
C2	C3	C4	125.430	C2	C3	H15	117.792
C3	C2	H14	116.930	C3	C4	C5	128.112
C3	C4	H16	115.601	C4	C3	H15	116.468
C4	C5	C6	127.906	C4	C5	H17	117.232
C5	C4	H16	116.287	C5	C6	C7	117.231
C5	C6	C12	118.025	C6	C5	H17	114.748
C6	C7	C8	117.231	C6	C12	C11	129.857
C6	C12	H22	115.180	C7	C1	H13	115.180
C7	C6	C12	124.640	C7	C8	C9	127.906
C7	C8	H18	114.748	C8	C9	C10	128.112
C8	C9	H19	116.287	C9	C8	H18	117.232
C9	C10	C11	125.430	C9	C10	H20	116.468
C10	C9	H19	115.601	C10	C11	C12	127.683
C10	C11	H21	116.930	C11	C10	H20	117.792
C11	C12	H22	114.946	C12	C11	H21	115.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	-0.080
3	C	-0.129
4	C	-0.022
5	C	-0.261
6	C	0.116
7	C	0.116
8	C	-0.261
9	C	-0.022
10	C	-0.129
11	C	-0.080
12	C	-0.119
13	H	0.094
14	H	0.091
15	H	0.095
16	H	0.095
17	H	0.121
18	H	0.121
19	H	0.095
20	H	0.095
21	H	0.091
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	0.243	0.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.629	-0.908	0.000
y	-0.908	-63.363	0.000
z	0.000	0.000	-73.913

Traceless
	x	y	z
x	4.009	-0.908	0.000
y	-0.908	5.908	0.000
z	0.000	0.000	-9.917

Polar
3z²-r²	-19.834
x²-y²	-1.265
xy	-0.908
xz	0.000
yz	0.000

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

	x	y	z
x	21.538	-0.052	0.000
y	-0.052	34.095	0.000
z	0.000	0.000	12.854

<r²> (average value of r²) Å²

<r²>	550.577
(<r²>)^1/2	23.464

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)