CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-463.186600
Energy at 298.15K	-463.196576
HF Energy	-463.186600
Nuclear repulsion energy	615.619120

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3059	3.66
2	A	3191	3048	16.55
3	A	3181	3038	3.83
4	A	3170	3027	0.22
5	A	3168	3025	0.07
6	A	1740	1662	4.21
7	A	1688	1612	3.16
8	A	1651	1577	0.05
9	A	1490	1423	0.01
10	A	1450	1385	0.21
11	A	1421	1357	1.52
12	A	1280	1223	0.08
13	A	1266	1209	0.01
14	A	1222	1167	0.66
15	A	1069	1021	1.30
16	A	1022	976	0.45
17	A	1013	967	0.86
18	A	969	926	0.47
19	A	920	879	14.37
20	A	905	865	0.61
21	A	844	806	1.89
22	A	790	755	0.01
23	A	730	697	72.76
24	A	677	647	2.92
25	A	583	557	0.03
26	A	445	425	5.21
27	A	392	374	6.05
28	A	355	339	0.77
29	A	289	276	1.97
30	A	132	126	1.33
31	A	83	79	0.02
32	B	3203	3059	56.85
33	B	3192	3048	38.99
34	B	3180	3037	2.20
35	B	3171	3029	11.67
36	B	3167	3024	3.44
37	B	1707	1630	18.29
38	B	1690	1614	32.12
39	B	1609	1537	11.43
40	B	1489	1422	1.71
41	B	1421	1357	2.56
42	B	1351	1290	0.64
43	B	1276	1218	1.33
44	B	1261	1204	2.64
45	B	1138	1087	1.72
46	B	1052	1004	1.90
47	B	1021	975	0.00
48	B	1010	964	1.54
49	B	955	912	2.22
50	B	937	895	0.40
51	B	880	841	15.64
52	B	819	782	49.17
53	B	755	721	24.22
54	B	672	642	13.61
55	B	607	580	6.03
56	B	587	560	14.53
57	B	426	406	1.48
58	B	369	353	1.93
59	B	285	272	0.42
60	B	165	157	1.77

Unscaled Zero Point Vibrational Energy (zpe) 39865.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 38071.2 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 wB97X-D/TZVP

A	B	C
0.06597	0.02538	0.02066

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.513	-1.115	-0.098
C2	-1.210	-2.513	-0.326
C3	-0.037	-3.143	-0.189
C4	1.210	-2.522	0.209
C5	1.511	-1.223	0.327
C6	0.740	0.015	0.075
C7	-0.740	-0.015	0.075
C8	-1.511	1.223	0.327
C9	-1.210	2.522	0.209
C10	0.037	3.143	-0.189
C11	1.210	2.513	-0.326
C12	1.513	1.115	-0.098
H13	-2.582	-0.928	-0.081
H14	-2.072	-3.113	-0.597
H15	-0.003	-4.213	-0.357
H16	2.016	-3.215	0.424
H17	2.533	-1.014	0.625
H18	-2.533	1.014	0.625
H19	-2.016	3.215	0.424
H20	0.003	4.213	-0.357
H21	2.072	3.113	-0.597
H22	2.582	0.928	-0.081

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		1.4485	2.5089	3.0793	3.0549	2.5264	1.3556	2.3767	3.6625	4.5321	4.5420	3.7588	1.0854	2.1338	3.4558	4.1395	4.1113	2.4696	4.3911	5.5459	5.5660	4.5760
C2	1.4485		1.3374	2.4775	3.0806	3.2177	2.5737	3.8049	5.0633	5.7933	5.5786	4.5420	2.1107	1.0851	2.0846	3.3853	4.1425	3.8858	5.8337	6.8350	6.5192	5.1262
C3	2.5089	1.3374		1.4487	2.5193	3.2623	3.2166	4.6364	5.7979	6.2855	5.7933	4.5321	3.3748	2.0757	1.0842	2.1443	3.4352	4.9165	6.6870	7.3576	6.6142	4.8416
C4	3.0793	2.4775	1.4487		1.3382	2.5829	3.1786	4.6299	5.5934	5.7979	5.0633	3.6625	4.1227	3.4308	2.1569	1.0855	2.0488	5.1657	6.5852	6.8653	5.7570	3.7240
C5	3.0549	3.0806	2.5193	1.3382		1.4796	2.5671	3.8875	4.6299	4.6364	3.8049	2.3767	4.1232	4.1549	3.4204	2.0578	1.0855	4.6313	5.6700	5.6827	4.4688	2.4375
C6	2.5264	3.2177	3.2623	2.5829	1.4796		1.4807	2.5671	3.1786	3.2166	2.5737	1.3556	3.4566	4.2597	4.3144	3.4906	2.1393	3.4667	4.2384	4.2844	3.4387	2.0615
C7	1.3556	2.5737	3.2166	3.1786	2.5671	1.4807		1.4796	2.5829	3.2623	3.2177	2.5264	2.0615	3.4387	4.2844	4.2384	3.4667	2.1393	3.4906	4.3144	4.2597	3.4566
C8	2.3767	3.8049	4.6364	4.6299	3.8875	2.5671	1.4796		1.3382	2.5193	3.0806	3.0549	2.4375	4.4688	5.6827	5.6700	4.6313	1.0855	2.0578	3.4204	4.1549	4.1232
C9	3.6625	5.0633	5.7979	5.5934	4.6299	3.1786	2.5829	1.3382		1.4487	2.4775	3.0793	3.7240	5.7570	6.8653	6.5852	5.1657	2.0488	1.0855	2.1569	3.4308	4.1227
C10	4.5321	5.7933	6.2855	5.7979	4.6364	3.2166	3.2623	2.5193	1.4487		1.3374	2.5089	4.8416	6.6142	7.3576	6.6870	4.9165	3.4352	2.1443	1.0842	2.0757	3.3748
C11	4.5420	5.5786	5.7933	5.0633	3.8049	2.5737	3.2177	3.0806	2.4775	1.3374		1.4485	5.1262	6.5192	6.8350	5.8337	3.8858	4.1425	3.3853	2.0846	1.0851	2.1107
C12	3.7588	4.5420	4.5321	3.6625	2.3767	1.3556	2.5264	3.0549	3.0793	2.5089	1.4485		4.5760	5.5660	5.5459	4.3911	2.4696	4.1113	4.1395	3.4558	2.1338	1.0854
H13	1.0854	2.1107	3.3748	4.1227	4.1232	3.4566	2.0615	2.4375	3.7240	4.8416	5.1262	4.5760		2.3019	4.1852	5.1601	5.1643	2.0673	4.2124	5.7610	6.1852	5.4869
H14	2.1338	1.0851	2.0757	3.4308	4.1549	4.2597	3.4387	4.4688	5.7570	6.6142	6.5192	5.5660	2.3019		2.3558	4.2153	5.2068	4.3289	6.4105	7.6181	7.4794	6.1852
H15	3.4558	2.0846	1.0842	2.1569	3.4204	4.3144	4.2844	5.6827	6.8653	7.3576	6.8350	5.5459	4.1852	2.3558		2.3839	4.1988	5.8900	7.7360	8.4262	7.6181	5.7610
H16	4.1395	3.3853	2.1443	1.0855	2.0578	3.4906	4.2384	5.6700	6.5852	6.6870	5.8337	4.3911	5.1601	4.2153	2.3839		2.2700	6.2152	7.5905	7.7360	6.4105	4.2124
H17	4.1113	4.1425	3.4352	2.0488	1.0855	2.1393	3.4667	4.6313	5.1657	4.9165	3.8858	2.4696	5.1643	5.2068	4.1988	2.2700		5.4578	6.2152	5.8900	4.3289	2.0673
H18	2.4696	3.8858	4.9165	5.1657	4.6313	3.4667	2.1393	1.0855	2.0488	3.4352	4.1425	4.1113	2.0673	4.3289	5.8900	6.2152	5.4578		2.2700	4.1988	5.2068	5.1643
H19	4.3911	5.8337	6.6870	6.5852	5.6700	4.2384	3.4906	2.0578	1.0855	2.1443	3.3853	4.1395	4.2124	6.4105	7.7360	7.5905	6.2152	2.2700		2.3839	4.2153	5.1601
H20	5.5459	6.8350	7.3576	6.8653	5.6827	4.2844	4.3144	3.4204	2.1569	1.0842	2.0846	3.4558	5.7610	7.6181	8.4262	7.7360	5.8900	4.1988	2.3839		2.3558	4.1852
H21	5.5660	6.5192	6.6142	5.7570	4.4688	3.4387	4.2597	4.1549	3.4308	2.0757	1.0851	2.1338	6.1852	7.4794	7.6181	6.4105	4.3289	5.2068	4.2153	2.3558		2.3019
H22	4.5760	5.1262	4.8416	3.7240	2.4375	2.0615	3.4566	4.1232	4.1227	3.3748	2.1107	1.0854	5.4869	6.1852	5.7610	4.2124	2.0673	5.1643	5.1601	4.1852	2.3019

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.418	C1	C2	H14	113.970
C1	C7	C6	125.867	C1	C7	C8	113.838
C2	C1	C7	133.184	C2	C1	H13	112.019
C2	C3	C4	125.505	C2	C3	H15	118.449
C3	C2	H14	117.547	C3	C4	C5	129.327
C3	C4	H16	114.838	C4	C3	H15	116.018
C4	C5	C6	132.818	C4	C5	H17	115.014
C5	C4	H16	115.825	C5	C6	C7	120.259
C5	C6	C12	113.838	C6	C5	H17	112.108
C6	C7	C8	120.259	C6	C12	C11	133.184
C6	C12	H22	114.788	C7	C1	H13	114.788
C7	C6	C12	125.867	C7	C8	C9	132.818
C7	C8	H18	112.108	C8	C9	C10	129.327
C8	C9	H19	115.825	C9	C8	H18	115.014
C9	C10	C11	125.505	C9	C10	H20	116.018
C10	C9	H19	114.838	C10	C11	C12	128.418
C10	C11	H21	117.547	C11	C10	H20	118.449
C11	C12	H22	112.019	C12	C11	H21	113.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.128
3	C	-0.164
4	C	-0.048
5	C	-0.292
6	C	0.041
7	C	0.041
8	C	-0.292
9	C	-0.048
10	C	-0.164
11	C	-0.128
12	C	-0.087
13	H	0.129
14	H	0.127
15	H	0.131
16	H	0.131
17	H	0.158
18	H	0.158
19	H	0.131
20	H	0.131
21	H	0.127
22	H	0.129

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	0.216	0.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.732	-1.106	0.000
y	-1.106	-62.882	0.000
z	0.000	0.000	-72.553

Traceless
	x	y	z
x	2.986	-1.106	0.000
y	-1.106	5.760	0.000
z	0.000	0.000	-8.746

Polar
3z²-r²	-17.493
x²-y²	-1.849
xy	-1.106
xz	0.000
yz	0.000

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

	x	y	z
x	19.929	0.021	0.000
y	0.021	29.258	0.000
z	0.000	0.000	13.312

<r²> (average value of r²) Å²

<r²>	534.095
(<r²>)^1/2	23.110

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: wB97X-D/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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)