CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-462.549192
Energy at 298.15K	-462.559235
HF Energy	-462.549192
Nuclear repulsion energy	609.999071

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3079	3.13
2	A	3199	3058	22.97
3	A	3193	3053	0.44
4	A	3175	3035	0.05
5	A	3174	3034	0.49
6	A	1737	1660	2.99
7	A	1686	1612	2.79
8	A	1641	1569	1.65
9	A	1517	1450	0.02
10	A	1495	1429	0.00
11	A	1458	1393	1.37
12	A	1313	1255	0.05
13	A	1303	1245	0.11
14	A	1255	1199	0.35
15	A	1094	1045	0.92
16	A	1041	995	1.73
17	A	1027	982	0.29
18	A	994	951	0.05
19	A	936	895	21.95
20	A	924	884	1.38
21	A	851	813	4.91
22	A	809	773	0.91
23	A	751	718	96.50
24	A	668	639	2.64
25	A	595	569	0.03
26	A	437	418	5.63
27	A	399	381	6.58
28	A	369	353	1.87
29	A	303	289	2.41
30	A	129	123	1.28
31	A	68	65	0.01
32	B	3221	3079	83.89
33	B	3200	3059	64.05
34	B	3192	3051	4.86
35	B	3177	3037	5.21
36	B	3173	3033	20.72
37	B	1710	1634	28.83
38	B	1688	1614	83.16
39	B	1618	1547	30.12
40	B	1519	1452	5.49
41	B	1459	1394	6.06
42	B	1386	1325	1.62
43	B	1317	1259	6.94
44	B	1288	1232	1.34
45	B	1166	1114	1.67
46	B	1076	1029	2.05
47	B	1037	992	0.57
48	B	1026	981	2.92
49	B	969	926	3.58
50	B	952	910	0.88
51	B	909	869	15.00
52	B	844	807	52.37
53	B	770	736	13.44
54	B	680	650	9.36
55	B	611	584	16.15
56	B	603	577	6.86
57	B	437	417	1.36
58	B	365	349	1.03
59	B	290	277	0.21
60	B	164	157	3.46

Unscaled Zero Point Vibrational Energy (zpe) 40303.6 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 38526.2 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 PBE1PBE/6-31G

A	B	C
0.06662	0.02468	0.01950

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	1.066	-0.210
C2	1.138	2.392	-0.619
C3	-0.032	3.037	-0.367
C4	-1.138	2.503	0.389
C5	-1.422	1.206	0.652
C6	-0.737	-0.000	0.147
C7	0.737	0.000	0.147
C8	1.422	-1.206	0.652
C9	1.138	-2.503	0.389
C10	0.032	-3.037	-0.367
C11	-1.138	-2.392	-0.619
C12	-1.516	-1.066	-0.210
H13	2.590	0.881	-0.202
H14	1.918	2.958	-1.126
H15	-0.122	4.072	-0.687
H16	-1.829	3.242	0.792
H17	-2.297	1.003	1.269
H18	2.297	-1.003	1.269
H19	1.829	-3.242	0.792
H20	0.122	-4.072	-0.687
H21	-1.918	-2.958	-1.126
H22	-2.590	-0.881	-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		1.4382	2.5108	3.0774	3.0653	2.5190	1.3676	2.4318	3.6385	4.3660	4.3788	3.7073	1.0894	2.1396	3.4561	4.1147	4.0903	2.6604	4.4339	5.3447	5.3687	4.5447
C2	1.4382		1.3592	2.4920	3.0948	3.1353	2.5433	3.8263	4.9976	5.5464	5.2985	4.3788	2.1365	1.0883	2.1009	3.3937	4.1582	4.0536	5.8488	6.5435	6.1823	4.9788
C3	2.5108	1.3592		1.4424	2.5148	3.1602	3.1741	4.5987	5.7119	6.0738	5.5464	4.3660	3.3980	2.0933	1.0870	2.1484	3.4556	4.9412	6.6501	7.1171	6.3300	4.6821
C4	3.0774	2.4920	1.4424		1.3538	2.5466	3.1366	4.5139	5.4990	5.7119	4.9976	3.6385	4.1084	3.4408	2.1564	1.0890	2.0894	4.9864	6.4783	6.7799	5.7201	3.7292
C5	3.0653	3.0948	2.5148	1.3538		1.4757	2.5237	3.7281	4.5139	4.5987	3.8263	2.4318	4.1145	4.1694	3.4199	2.0812	1.0892	4.3685	5.5106	5.6591	4.5544	2.5395
C6	2.5190	3.1353	3.1602	2.5466	1.4757		1.4748	2.5237	3.1366	3.1741	2.5433	1.3676	3.4599	4.1740	4.2018	3.4812	2.1669	3.3864	4.1843	4.2437	3.4294	2.0808
C7	1.3676	2.5433	3.1741	3.1366	2.5237	1.4748		1.4757	2.5466	3.1602	3.1353	2.5190	2.0808	3.4294	4.2437	4.1843	3.3864	2.1669	3.4812	4.2018	4.1740	3.4599
C8	2.4318	3.8263	4.5987	4.5139	3.7281	2.5237	1.4757		1.3538	2.5148	3.0948	3.0653	2.5395	4.5544	5.6591	5.5106	4.3685	1.0892	2.0812	3.4199	4.1694	4.1145
C9	3.6385	4.9976	5.7119	5.4990	4.5139	3.1366	2.5466	1.3538		1.4424	2.4920	3.0774	3.7292	5.7201	6.7799	6.4783	4.9864	2.0894	1.0890	2.1564	3.4408	4.1084
C10	4.3660	5.5464	6.0738	5.7119	4.5987	3.1741	3.1602	2.5148	1.4424		1.3592	2.5108	4.6821	6.3300	7.1171	6.6501	4.9412	3.4556	2.1484	1.0870	2.0933	3.3980
C11	4.3788	5.2985	5.5464	4.9976	3.8263	2.5433	3.1353	3.0948	2.4920	1.3592		1.4382	4.9788	6.1823	6.5435	5.8488	4.0536	4.1582	3.3937	2.1009	1.0883	2.1365
C12	3.7073	4.3788	4.3660	3.6385	2.4318	1.3676	2.5190	3.0653	3.0774	2.5108	1.4382		4.5447	5.3687	5.3447	4.4339	2.6604	4.0903	4.1147	3.4561	2.1396	1.0894
H13	1.0894	2.1365	3.3980	4.1084	4.1145	3.4599	2.0808	2.5395	3.7292	4.6821	4.9788	4.5447		2.3704	4.2155	5.1077	5.1045	2.4081	4.3086	5.5546	5.9926	5.4715
H14	2.1396	1.0883	2.0933	3.4408	4.1694	4.1740	3.4294	4.5544	5.7201	6.3300	6.1823	5.3687	2.3704		2.3652	4.2185	5.2264	4.6439	6.4900	7.2684	7.0504	5.9926
H15	3.4561	2.1009	1.0870	2.1564	3.4199	4.2018	4.2437	5.6591	6.7799	7.1171	6.5435	5.3447	4.2155	2.3652		2.4059	4.2388	5.9521	7.7122	8.1467	7.2684	5.5546
H16	4.1147	3.3937	2.1484	1.0890	2.0812	3.4812	4.1843	5.5106	6.4783	6.6501	5.8488	4.4339	5.1077	4.2185	2.4059		2.3362	5.9387	7.4444	7.7122	6.4900	4.3086
H17	4.0903	4.1582	3.4556	2.0894	1.0892	2.1669	3.3864	4.3685	4.9864	4.9412	4.0536	2.6604	5.1045	5.2264	4.2388	2.3362		5.0122	5.9387	5.9521	4.6439	2.4081
H18	2.6604	4.0536	4.9412	4.9864	4.3685	3.3864	2.1669	1.0892	2.0894	3.4556	4.1582	4.0903	2.4081	4.6439	5.9521	5.9387	5.0122		2.3362	4.2388	5.2264	5.1045
H19	4.4339	5.8488	6.6501	6.4783	5.5106	4.1843	3.4812	2.0812	1.0890	2.1484	3.3937	4.1147	4.3086	6.4900	7.7122	7.4444	5.9387	2.3362		2.4059	4.2185	5.1077
H20	5.3447	6.5435	7.1171	6.7799	5.6591	4.2437	4.2018	3.4199	2.1564	1.0870	2.1009	3.4561	5.5546	7.2684	8.1467	7.7122	5.9521	4.2388	2.4059		2.3652	4.2155
H21	5.3687	6.1823	6.3300	5.7201	4.5544	3.4294	4.1740	4.1694	3.4408	2.0933	1.0883	2.1396	5.9926	7.0504	7.2684	6.4900	4.6439	5.2264	4.2185	2.3652		2.3704
H22	4.5447	4.9788	4.6821	3.7292	2.5395	2.0808	3.4599	4.1145	4.1084	3.3980	2.1365	1.0894	5.4715	5.9926	5.5546	4.3086	2.4081	5.1045	5.1077	4.2155	2.3704

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.653	C1	C2	H14	115.044
C1	C7	C6	124.753	C1	C7	C8	117.529
C2	C1	C7	130.019	C2	C1	H13	114.698
C2	C3	C4	125.588	C2	C3	H15	117.945
C3	C2	H14	117.144	C3	C4	C5	128.125
C3	C4	H16	115.435	C4	C3	H15	116.271
C4	C5	C6	128.269	C4	C5	H17	117.168
C5	C4	H16	116.439	C5	C6	C7	117.595
C5	C6	C12	117.529	C6	C5	H17	114.465
C6	C7	C8	117.595	C6	C12	C11	130.019
C6	C12	H22	115.274	C7	C1	H13	115.274
C7	C6	C12	124.753	C7	C8	C9	128.269
C7	C8	H18	114.465	C8	C9	C10	128.125
C8	C9	H19	116.439	C9	C8	H18	117.168
C9	C10	C11	125.588	C9	C10	H20	116.271
C10	C9	H19	115.435	C10	C11	C12	127.653
C10	C11	H21	117.144	C11	C10	H20	117.945
C11	C12	H22	114.698	C12	C11	H21	115.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.146
3	C	-0.169
4	C	-0.148
5	C	-0.199
6	C	0.054
7	C	0.054
8	C	-0.199
9	C	-0.148
10	C	-0.169
11	C	-0.146
12	C	-0.215
13	H	0.158
14	H	0.163
15	H	0.162
16	H	0.165
17	H	0.174
18	H	0.174
19	H	0.165
20	H	0.162
21	H	0.163
22	H	0.158

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	0.336	0.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.827	-0.895	0.000
y	-0.895	-61.090	0.000
z	0.000	0.000	-73.009

Traceless
	x	y	z
x	4.222	-0.895	0.000
y	-0.895	6.828	0.000
z	0.000	0.000	-11.050

Polar
3z²-r²	-22.100
x²-y²	-1.737
xy	-0.895
xz	0.000
yz	0.000

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

	x	y	z
x	18.653	0.160	0.000
y	0.160	30.158	0.000
z	0.000	0.000	8.421

<r²> (average value of r²) Å²

<r²>	551.296
(<r²>)^1/2	23.480

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: PBE1PBE/6-31G

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: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)