CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-457.045849
Energy at 298.15K	-457.055119
HF Energy	-457.045849
Nuclear repulsion energy	604.476689

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3094	0.04
2	A	3492	3081	0.13
3	A	3487	3076	0.77
4	A	3478	3068	0.00
5	A	3468	3059	0.92
6	A	1855	1636	2.04
7	A	1791	1580	0.15
8	A	1734	1529	2.14
9	A	1594	1406	0.01
10	A	1562	1378	0.02
11	A	1518	1339	0.86
12	A	1362	1202	0.01
13	A	1344	1186	0.07
14	A	1306	1152	0.09
15	A	1125	993	0.02
16	A	1080	952	0.36
17	A	1074	948	0.08
18	A	1029	907	0.15
19	A	964	850	8.73
20	A	937	827	1.25
21	A	868	766	2.60
22	A	832	734	1.96
23	A	771	680	35.69
24	A	685	604	0.84
25	A	600	529	0.00
26	A	434	382	2.80
27	A	416	367	5.09
28	A	377	333	1.35
29	A	302	266	0.82
30	A	129	114	0.57
31	A	67	59	0.05
32	B	3507	3094	16.42
33	B	3492	3081	3.16
34	B	3487	3076	15.47
35	B	3478	3068	39.92
36	B	3469	3060	18.50
37	B	1826	1610	8.02
38	B	1790	1579	101.20
39	B	1708	1506	13.61
40	B	1591	1403	3.79
41	B	1521	1341	5.05
42	B	1443	1273	0.84
43	B	1365	1204	6.49
44	B	1332	1175	0.27
45	B	1200	1059	1.01
46	B	1110	979	1.97
47	B	1078	951	0.37
48	B	1074	947	1.82
49	B	995	878	0.55
50	B	969	855	1.63
51	B	935	825	8.56
52	B	871	768	23.98
53	B	797	703	3.79
54	B	688	607	3.83
55	B	624	550	12.95
56	B	613	541	0.80
57	B	444	391	0.95
58	B	363	320	0.12
59	B	281	248	0.30
60	B	182	160	1.22

Unscaled Zero Point Vibrational Energy (zpe) 42708.0 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 37672.7 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/STO-3G

A	B	C
0.06553	0.02427	0.01891

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	1.075	-0.180
C2	1.167	2.432	-0.574
C3	-0.005	3.076	-0.345
C4	-1.167	2.527	0.357
C5	-1.465	1.230	0.595
C6	-0.748	-0.005	0.144
C7	0.748	0.005	0.144
C8	1.465	-1.230	0.595
C9	1.167	-2.527	0.357
C10	0.005	-3.076	-0.345
C11	-1.167	-2.432	-0.574
C12	-1.534	-1.075	-0.180
H13	2.615	0.894	-0.157
H14	1.975	3.007	-1.043
H15	-0.084	4.128	-0.642
H16	-1.885	3.274	0.718
H17	-2.398	1.025	1.137
H18	2.398	-1.025	1.137
H19	1.885	-3.274	0.718
H20	0.084	-4.128	-0.642
H21	-1.975	-3.007	-1.043
H22	-2.615	-0.894	-0.157

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		1.4595	2.5292	3.1123	3.1008	2.5448	1.3674	2.4331	3.6605	4.4274	4.4440	3.7464	1.0965	2.1611	3.4858	4.1629	4.1465	2.6257	4.4551	5.4215	5.4519	4.5923
C2	1.4595		1.3561	2.5137	3.1200	3.1807	2.5658	3.8555	5.0454	5.6342	5.3947	4.4440	2.1534	1.0977	2.1085	3.4193	4.1963	4.0492	5.8944	6.6492	6.2986	5.0530
C3	2.5292	1.3561		1.4644	2.5346	3.2067	3.2000	4.6459	5.7669	6.1525	5.6342	4.4274	3.4146	2.1007	1.0961	2.1693	3.4825	4.9789	6.7102	7.2111	6.4323	4.7550
C4	3.1123	2.5137	1.4644		1.3519	2.5746	3.1735	4.5927	5.5662	5.7669	5.0454	3.6605	4.1509	3.4732	2.1760	1.0979	2.0923	5.0923	6.5645	6.8448	5.7649	3.7499
C5	3.1008	3.1200	2.5346	1.3519		1.4971	2.5688	3.8251	4.5927	4.6459	3.8555	2.4331	4.1618	4.2042	3.4405	2.0906	1.0981	4.5054	5.6144	5.7130	4.5710	2.5295
C6	2.5448	3.1807	3.2067	2.5746	1.4971		1.4953	2.5688	3.1735	3.2000	2.5658	1.3674	3.4934	4.2300	4.2589	3.5175	2.1838	3.4527	4.2368	4.2795	3.4541	2.0899
C7	1.3674	2.5658	3.2000	3.1735	2.5688	1.4953		1.4971	2.5746	3.2067	3.1807	2.5448	2.0899	3.4541	4.2795	4.2368	3.4527	2.1838	3.5175	4.2589	4.2300	3.4934
C8	2.4331	3.8555	4.6459	4.5927	3.8251	2.5688	1.4971		1.3519	2.5346	3.1200	3.1008	2.5295	4.5710	5.7130	5.6144	4.5054	1.0981	2.0906	3.4405	4.2042	4.1618
C9	3.6605	5.0454	5.7669	5.5662	4.5927	3.1735	2.5746	1.3519		1.4644	2.5137	3.1123	3.7499	5.7649	6.8448	6.5645	5.0923	2.0923	1.0979	2.1760	3.4732	4.1509
C10	4.4274	5.6342	6.1525	5.7669	4.6459	3.2000	3.2067	2.5346	1.4644		1.3561	2.5292	4.7550	6.4323	7.2111	6.7102	4.9789	3.4825	2.1693	1.0961	2.1007	3.4146
C11	4.4440	5.3947	5.6342	5.0454	3.8555	2.5658	3.1807	3.1200	2.5137	1.3561		1.4595	5.0530	6.2986	6.6492	5.8944	4.0492	4.1963	3.4193	2.1085	1.0977	2.1534
C12	3.7464	4.4440	4.4274	3.6605	2.4331	1.3674	2.5448	3.1008	3.1123	2.5292	1.4595		4.5923	5.4519	5.4215	4.4551	2.6257	4.1465	4.1629	3.4858	2.1611	1.0965
H13	1.0965	2.1534	3.4146	4.1509	4.1618	3.4934	2.0899	2.5295	3.7499	4.7550	5.0530	4.5923		2.3789	4.2404	5.1654	5.1786	2.3247	4.3207	5.6444	6.0884	5.5267
H14	2.1611	1.0977	2.1007	3.4732	4.2042	4.2300	3.4541	4.5710	5.7649	6.4323	6.2986	5.4519	2.3789		2.3790	4.2519	5.2728	4.6033	6.5237	7.3921	7.1951	6.0884
H15	3.4858	2.1085	1.0961	2.1760	3.4405	4.2589	4.2795	5.7130	6.8448	7.2111	6.6492	5.4215	4.2404	2.3790		2.4135	4.2597	5.9904	7.7796	8.2580	7.3921	5.6444
H16	4.1629	3.4193	2.1693	1.0979	2.0906	3.5175	4.2368	5.6144	6.5645	6.7102	5.8944	4.4551	5.1654	4.2519	2.4135		2.3439	6.0831	7.5559	7.7796	6.5237	4.3207
H17	4.1465	4.1963	3.4825	2.0923	1.0981	2.1838	3.4527	4.5054	5.0923	4.9789	4.0492	2.6257	5.1786	5.2728	4.2597	2.3439		5.2158	6.0831	5.9904	4.6033	2.3247
H18	2.6257	4.0492	4.9789	5.0923	4.5054	3.4527	2.1838	1.0981	2.0923	3.4825	4.1963	4.1465	2.3247	4.6033	5.9904	6.0831	5.2158		2.3439	4.2597	5.2728	5.1786
H19	4.4551	5.8944	6.7102	6.5645	5.6144	4.2368	3.5175	2.0906	1.0979	2.1693	3.4193	4.1629	4.3207	6.5237	7.7796	7.5559	6.0831	2.3439		2.4135	4.2519	5.1654
H20	5.4215	6.6492	7.2111	6.8448	5.7130	4.2795	4.2589	3.4405	2.1760	1.0961	2.1085	3.4858	5.6444	7.3921	8.2580	7.7796	5.9904	4.2597	2.4135		2.3790	4.2404
H21	5.4519	6.2986	6.4323	5.7649	4.5710	3.4541	4.2300	4.2042	3.4732	2.1007	1.0977	2.1611	6.0884	7.1951	7.3921	6.5237	4.6033	5.2728	4.2519	2.3790		2.3789
H22	4.5923	5.0530	4.7550	3.7499	2.5295	2.0899	3.4934	4.1618	4.1509	3.4146	2.1534	1.0965	5.5267	6.0884	5.6444	4.3207	2.3247	5.1786	5.1654	4.2404	2.3789

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.823	C1	C2	H14	114.627
C1	C7	C6	125.428	C1	C7	C8	116.221
C2	C1	C7	130.334	C2	C1	H13	114.060
C2	C3	C4	126.013	C2	C3	H15	118.208
C3	C2	H14	117.377	C3	C4	C5	128.269
C3	C4	H16	114.944	C4	C3	H15	115.635
C4	C5	C6	129.226	C4	C5	H17	116.926
C5	C4	H16	116.782	C5	C6	C7	118.285
C5	C6	C12	116.221	C6	C5	H17	113.705
C6	C7	C8	118.285	C6	C12	C11	130.334
C6	C12	H22	115.600	C7	C1	H13	115.600
C7	C6	C12	125.428	C7	C8	C9	129.226
C7	C8	H18	113.705	C8	C9	C10	128.269
C8	C9	H19	116.782	C9	C8	H18	116.926
C9	C10	C11	126.013	C9	C10	H20	115.635
C10	C9	H19	114.944	C10	C11	C12	127.823
C10	C11	H21	117.377	C11	C10	H20	118.208
C11	C12	H22	114.060	C12	C11	H21	114.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.078
3	C	-0.090
4	C	-0.082
5	C	-0.077
6	C	0.006
7	C	0.006
8	C	-0.077
9	C	-0.082
10	C	-0.090
11	C	-0.078
12	C	-0.097
13	H	0.079
14	H	0.085
15	H	0.083
16	H	0.086
17	H	0.085
18	H	0.085
19	H	0.086
20	H	0.083
21	H	0.085
22	H	0.079

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	0.312	0.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.342	-0.684	0.000
y	-0.684	-58.578	0.000
z	0.000	0.000	-66.704

Traceless
	x	y	z
x	3.299	-0.684	0.000
y	-0.684	4.445	0.000
z	0.000	0.000	-7.744

Polar
3z²-r²	-15.487
x²-y²	-0.764
xy	-0.684
xz	0.000
yz	0.000

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

	x	y	z
x	12.862	0.443	0.000
y	0.443	21.915	0.000
z	0.000	0.000	3.866

<r²> (average value of r²) Å²

<r²>	560.822
(<r²>)^1/2	23.682

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: PBE1PBE/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)