CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-460.662973
Energy at 298.15K	-460.672795
HF Energy	-460.662973
Nuclear repulsion energy	611.112772

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3063	3.20
2	A	3165	3044	22.80
3	A	3159	3039	0.27
4	A	3142	3023	0.00
5	A	3142	3022	0.38
6	A	1697	1633	3.80
7	A	1636	1574	2.17
8	A	1587	1527	0.95
9	A	1506	1449	0.00
10	A	1472	1416	0.52
11	A	1442	1387	1.82
12	A	1314	1264	0.12
13	A	1302	1252	0.03
14	A	1215	1169	0.19
15	A	1060	1020	0.64
16	A	1019	980	0.58
17	A	1009	970	0.34
18	A	958	922	0.11
19	A	916	881	16.04
20	A	911	876	4.44
21	A	839	807	2.33
22	A	788	758	0.05
23	A	731	704	85.18
24	A	658	633	2.25
25	A	579	557	0.20
26	A	438	421	4.01
27	A	390	376	6.22
28	A	359	345	2.09
29	A	287	276	2.44
30	A	126	122	1.33
31	A	71	68	0.00
32	B	3183	3062	68.97
33	B	3165	3045	45.80
34	B	3158	3038	3.52
35	B	3144	3025	3.16
36	B	3141	3021	15.79
37	B	1672	1609	1.91
38	B	1639	1577	77.66
39	B	1555	1496	14.65
40	B	1508	1451	5.16
41	B	1460	1405	5.92
42	B	1382	1329	1.18
43	B	1315	1265	4.01
44	B	1293	1244	2.79
45	B	1123	1081	2.05
46	B	1047	1007	1.70
47	B	1017	978	0.10
48	B	1006	968	1.91
49	B	955	918	2.78
50	B	922	887	0.56
51	B	889	855	15.63
52	B	816	785	53.19
53	B	738	709	21.53
54	B	658	633	6.14
55	B	599	576	0.92
56	B	580	558	21.34
57	B	432	416	1.70
58	B	364	350	1.49
59	B	283	272	0.24
60	B	156	150	3.26

Unscaled Zero Point Vibrational Energy (zpe) 39648.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 38142.0 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 B3LYP/3-21G*

A	B	C
0.06589	0.02488	0.01998

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	1.038	-0.237
C2	1.113	2.347	-0.690
C3	-0.045	2.995	-0.409
C4	-1.113	2.496	0.431
C5	-1.394	1.210	0.733
C6	-0.741	0.005	0.166
C7	0.741	-0.005	0.166
C8	1.394	-1.210	0.733
C9	1.113	-2.496	0.431
C10	0.045	-2.995	-0.409
C11	-1.113	-2.347	-0.690
C12	-1.518	-1.038	-0.237
H13	2.592	0.863	-0.232
H14	1.867	2.893	-1.253
H15	-0.157	4.016	-0.764
H16	-1.756	3.258	0.868
H17	-2.216	1.012	1.417
H18	2.216	-1.012	1.417
H19	1.756	-3.258	0.868
H20	0.157	-4.016	-0.764
H21	-1.867	-2.893	-1.253
H22	-2.592	-0.863	-0.232

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		1.4432	2.5107	3.0813	3.0732	2.5156	1.3616	2.4515	3.6189	4.2967	4.3108	3.6768	1.0886	2.1441	3.4570	4.1068	4.0838	2.7247	4.4415	5.2603	5.2856	4.5278
C2	1.4432		1.3571	2.4976	3.0988	3.1072	2.5310	3.8417	4.9710	5.4551	5.1953	4.3108	2.1443	1.0875	2.0986	3.3900	4.1605	4.1157	5.8525	6.4349	6.0544	4.9239
C3	2.5107	1.3571		1.4476	2.5116	3.1231	3.1548	4.5893	5.6747	5.9910	5.4551	4.2967	3.3959	2.0926	1.0864	2.1511	3.4613	4.9505	6.6313	7.0231	6.2210	4.6264
C4	3.0813	2.4976	1.4476		1.3501	2.5322	3.1250	4.4850	5.4664	5.6747	4.9710	3.6189	4.1032	3.4461	2.1570	1.0882	2.0955	4.9364	6.4445	6.7415	5.6960	3.7295
C5	3.0732	3.0988	2.5116	1.3501		1.4829	2.5209	3.6917	4.4850	4.5893	3.8417	2.4515	4.1154	4.1721	3.4121	2.0835	1.0881	4.2941	5.4683	5.6532	4.5832	2.5820
C6	2.5156	3.1072	3.1231	2.5322	1.4829		1.4817	2.5209	3.1250	3.1548	2.5310	1.3616	3.4644	4.1416	4.1583	3.4785	2.1804	3.3681	4.1683	4.2240	3.4181	2.0832
C7	1.3616	2.5310	3.1548	3.1250	2.5209	1.4817		1.4829	2.5322	3.1231	3.1072	2.5156	2.0832	3.4181	4.2240	4.1683	3.3681	2.1804	3.4785	4.1583	4.1416	3.4644
C8	2.4515	3.8417	4.5893	4.4850	3.6917	2.5209	1.4829		1.3501	2.5116	3.0988	3.0732	2.5820	4.5832	5.6532	5.4683	4.2941	1.0881	2.0835	3.4121	4.1721	4.1154
C9	3.6189	4.9710	5.6747	5.4664	4.4850	3.1250	2.5322	1.3501		1.4476	2.4976	3.0813	3.7295	5.6960	6.7415	6.4445	4.9364	2.0955	1.0882	2.1570	3.4461	4.1032
C10	4.2967	5.4551	5.9910	5.6747	4.5893	3.1548	3.1231	2.5116	1.4476		1.3571	2.5107	4.6264	6.2210	7.0231	6.6313	4.9505	3.4613	2.1511	1.0864	2.0926	3.3959
C11	4.3108	5.1953	5.4551	4.9710	3.8417	2.5310	3.1072	3.0988	2.4976	1.3571		1.4432	4.9239	6.0544	6.4349	5.8525	4.1157	4.1605	3.3900	2.0986	1.0875	2.1443
C12	3.6768	4.3108	4.2967	3.6189	2.4515	1.3616	2.5156	3.0732	3.0813	2.5107	1.4432		4.5278	5.2856	5.2603	4.4415	2.7247	4.0838	4.1068	3.4570	2.1441	1.0886
H13	1.0886	2.1443	3.3959	4.1032	4.1154	3.4644	2.0832	2.5820	3.7295	4.6264	4.9239	4.5278		2.3852	4.2164	5.0843	5.0854	2.5249	4.3461	5.4791	5.9188	5.4639
H14	2.1441	1.0875	2.0926	3.4461	4.1721	4.1416	3.4181	4.5832	5.6960	6.2210	6.0544	5.2856	2.3852		2.3654	4.2141	5.2287	4.7434	6.5070	7.1344	6.8860	5.9188
H15	3.4570	2.0986	1.0864	2.1570	3.4121	4.1583	4.2240	5.6532	6.7415	7.0231	6.4349	5.2603	4.2164	2.3654		2.4076	4.2452	5.9722	7.6959	8.0382	7.1344	5.4791
H16	4.1068	3.3900	2.1511	1.0882	2.0835	3.4785	4.1683	5.4683	6.4445	6.6313	5.8525	4.4415	5.0843	4.2141	2.4076		2.3570	5.8578	7.4017	7.6959	6.5070	4.3461
H17	4.0838	4.1605	3.4613	2.0955	1.0881	2.1804	3.3681	4.2941	4.9364	4.9505	4.1157	2.7247	5.0854	5.2287	4.2452	2.3570		4.8732	5.8578	5.9722	4.7434	2.5249
H18	2.7247	4.1157	4.9505	4.9364	4.2941	3.3681	2.1804	1.0881	2.0955	3.4613	4.1605	4.0838	2.5249	4.7434	5.9722	5.8578	4.8732		2.3570	4.2452	5.2287	5.0854
H19	4.4415	5.8525	6.6313	6.4445	5.4683	4.1683	3.4785	2.0835	1.0882	2.1511	3.3900	4.1068	4.3461	6.5070	7.6959	7.4017	5.8578	2.3570		2.4076	4.2141	5.0843
H20	5.2603	6.4349	7.0231	6.7415	5.6532	4.2240	4.1583	3.4121	2.1570	1.0864	2.0986	3.4570	5.4791	7.1344	8.0382	7.6959	5.9722	4.2452	2.4076		2.3654	4.2164
H21	5.2856	6.0544	6.2210	5.6960	4.5832	3.4181	4.1416	4.1721	3.4461	2.0926	1.0875	2.1441	5.9188	6.8860	7.1344	6.5070	4.7434	5.2287	4.2141	2.3654		2.3852
H22	4.5278	4.9239	4.6264	3.7295	2.5820	2.0832	3.4644	4.1154	4.1032	3.3959	2.1443	1.0886	5.4639	5.9188	5.4791	4.3461	2.5249	5.0854	5.0843	4.2164	2.3852

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.393	C1	C2	H14	115.098
C1	C7	C6	124.389	C1	C7	C8	118.982
C2	C1	C7	128.925	C2	C1	H13	115.039
C2	C3	C4	125.836	C2	C3	H15	117.953
C3	C2	H14	117.312	C3	C4	C5	127.685
C3	C4	H16	115.319	C4	C3	H15	115.958
C4	C5	C6	126.647	C4	C5	H17	118.110
C5	C4	H16	116.995	C5	C6	C7	116.495
C5	C6	C12	118.982	C6	C5	H17	115.144
C6	C7	C8	116.495	C6	C12	C11	128.925
C6	C12	H22	116.030	C7	C1	H13	116.030
C7	C6	C12	124.389	C7	C8	C9	126.647
C7	C8	H18	115.144	C8	C9	C10	127.685
C8	C9	H19	116.995	C9	C8	H18	118.110
C9	C10	C11	125.836	C9	C10	H20	115.958
C10	C9	H19	115.319	C10	C11	C12	127.393
C10	C11	H21	117.312	C11	C10	H20	117.953
C11	C12	H22	115.039	C12	C11	H21	115.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	-0.178
3	C	-0.199
4	C	-0.177
5	C	-0.183
6	C	-0.036
7	C	-0.036
8	C	-0.183
9	C	-0.177
10	C	-0.199
11	C	-0.178
12	C	-0.181
13	H	0.185
14	H	0.190
15	H	0.188
16	H	0.192
17	H	0.199
18	H	0.199
19	H	0.192
20	H	0.188
21	H	0.190
22	H	0.185

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	0.429	0.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.788	-0.916	0.000
y	-0.916	-61.658	0.000
z	0.000	0.000	-73.220

Traceless
	x	y	z
x	3.651	-0.916	0.000
y	-0.916	6.846	0.000
z	0.000	0.000	-10.497

Polar
3z²-r²	-20.995
x²-y²	-2.130
xy	-0.916
xz	0.000
yz	0.000

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

	x	y	z
x	17.580	-0.152	0.000
y	-0.152	28.142	0.000
z	0.000	0.000	8.262

<r²> (average value of r²) Å²

<r²>	545.232
(<r²>)^1/2	23.350

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)