CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-463.226772
Energy at 298.15K	-463.236581
HF Energy	-463.226772
Nuclear repulsion energy	608.920065

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3059	2.98
2	A	3164	3040	21.93
3	A	3160	3036	0.09
4	A	3143	3020	0.14
5	A	3142	3019	0.21
6	A	1709	1642	2.10
7	A	1648	1583	2.25
8	A	1590	1527	1.49
9	A	1486	1428	0.06
10	A	1462	1405	0.00
11	A	1420	1364	0.67
12	A	1280	1230	0.16
13	A	1269	1219	0.03
14	A	1229	1181	0.29
15	A	1067	1025	0.60
16	A	1002	963	1.25
17	A	993	954	0.05
18	A	972	934	0.02
19	A	903	867	15.13
20	A	895	860	0.25
21	A	825	792	3.09
22	A	788	757	0.96
23	A	733	704	58.58
24	A	650	624	1.86
25	A	581	558	0.11
26	A	426	409	4.16
27	A	391	376	4.03
28	A	363	349	1.48
29	A	300	288	1.22
30	A	127	122	0.83
31	A	67	65	0.02
32	B	3183	3059	79.46
33	B	3165	3041	69.71
34	B	3158	3034	5.12
35	B	3145	3022	3.60
36	B	3141	3018	21.59
37	B	1681	1615	12.98
38	B	1650	1585	104.26
39	B	1575	1514	27.32
40	B	1489	1431	3.54
41	B	1424	1368	4.67
42	B	1356	1302	2.18
43	B	1285	1235	11.86
44	B	1256	1207	0.64
45	B	1133	1088	2.15
46	B	1054	1012	2.51
47	B	998	959	1.50
48	B	992	953	1.57
49	B	942	905	4.02
50	B	923	887	0.15
51	B	883	848	12.95
52	B	822	790	48.31
53	B	754	724	7.07
54	B	664	638	6.44
55	B	596	573	21.16
56	B	587	564	0.01
57	B	429	412	1.11
58	B	358	344	0.64
59	B	286	275	0.35
60	B	163	156	2.81

Unscaled Zero Point Vibrational Energy (zpe) 39528.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 37979.1 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 B3LYP/6-31G**

A	B	C
0.06678	0.02454	0.01926

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	1.077	-0.200
C2	1.150	2.415	-0.586
C3	-0.022	3.057	-0.346
C4	-1.150	2.507	0.371
C5	-1.436	1.208	0.616
C6	-0.739	-0.003	0.134
C7	0.739	0.003	0.134
C8	1.436	-1.208	0.616
C9	1.150	-2.507	0.371
C10	0.022	-3.057	-0.346
C11	-1.150	-2.415	-0.586
C12	-1.518	-1.077	-0.200
H13	2.591	0.890	-0.191
H14	1.942	2.990	-1.061
H15	-0.103	4.100	-0.645
H16	-1.859	3.237	0.758
H17	-2.333	1.006	1.201
H18	2.333	-1.006	1.201
H19	1.859	-3.237	0.758
H20	0.103	-4.100	-0.645
H21	-1.942	-2.990	-1.061
H22	-2.591	-0.890	-0.191

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		1.4405	2.5133	3.0803	3.0675	2.5239	1.3681	2.4277	3.6478	4.3986	4.4108	3.7218	1.0892	2.1408	3.4586	4.1219	4.0980	2.6393	4.4323	5.3846	5.4082	4.5550
C2	1.4405		1.3578	2.4919	3.0963	3.1513	2.5505	3.8280	5.0144	5.5924	5.3493	4.4108	2.1351	1.0885	2.0999	3.3962	4.1593	4.0368	5.8529	6.5985	6.2449	5.0068
C3	2.5133	1.3578		1.4448	2.5188	3.1796	3.1843	4.6095	5.7318	6.1149	5.5924	4.3986	3.3987	2.0913	1.0872	2.1506	3.4548	4.9449	6.6619	7.1644	6.3851	4.7118
C4	3.0803	2.4919	1.4448		1.3528	2.5546	3.1454	4.5332	5.5165	5.7318	5.0144	3.6478	4.1138	3.4410	2.1595	1.0891	2.0833	5.0159	6.4962	6.8008	5.7361	3.7329
C5	3.0675	3.0963	2.5188	1.3528		1.4782	2.5328	3.7533	4.5332	4.6095	3.8280	2.4277	4.1195	4.1713	3.4248	2.0776	1.0889	4.4100	5.5352	5.6683	4.5494	2.5273
C6	2.5239	3.1513	3.1796	2.5546	1.4782		1.4777	2.5328	3.1454	3.1843	2.5505	1.3681	3.4627	4.1921	4.2241	3.4847	2.1670	3.4025	4.1951	4.2541	3.4352	2.0791
C7	1.3681	2.5505	3.1843	3.1454	2.5328	1.4777		1.4782	2.5546	3.1796	3.1513	2.5239	2.0791	3.4352	4.2541	4.1951	3.4025	2.1670	3.4847	4.2241	4.1921	3.4627
C8	2.4277	3.8280	4.6095	4.5332	3.7533	2.5328	1.4782		1.3528	2.5188	3.0963	3.0675	2.5273	4.5494	5.6683	5.5352	4.4100	1.0889	2.0776	3.4248	4.1713	4.1195
C9	3.6478	5.0144	5.7318	5.5165	4.5332	3.1454	2.5546	1.3528		1.4448	2.4919	3.0803	3.7329	5.7361	6.8008	6.4962	5.0159	2.0833	1.0891	2.1595	3.4410	4.1138
C10	4.3986	5.5924	6.1149	5.7318	4.6095	3.1843	3.1796	2.5188	1.4448		1.3578	2.5133	4.7118	6.3851	7.1644	6.6619	4.9449	3.4548	2.1506	1.0872	2.0913	3.3987
C11	4.4108	5.3493	5.5924	5.0144	3.8280	2.5505	3.1513	3.0963	2.4919	1.3578		1.4405	5.0068	6.2449	6.5985	5.8529	4.0368	4.1593	3.3962	2.0999	1.0885	2.1351
C12	3.7218	4.4108	4.3986	3.6478	2.4277	1.3681	2.5239	3.0675	3.0803	2.5133	1.4405		4.5550	5.4082	5.3846	4.4323	2.6393	4.0980	4.1219	3.4586	2.1408	1.0892
H13	1.0892	2.1351	3.3987	4.1138	4.1195	3.4627	2.0791	2.5273	3.7329	4.7118	5.0068	4.5550		2.3644	4.2146	5.1199	5.1178	2.3665	4.2977	5.5940	6.0296	5.4788
H14	2.1408	1.0885	2.0913	3.4410	4.1713	4.1921	3.4352	4.5494	5.7361	6.3851	6.2449	5.4082	2.3644		2.3628	4.2211	5.2270	4.6091	6.4885	7.3364	7.1307	6.0296
H15	3.4586	2.0999	1.0872	2.1595	3.4248	4.2241	4.2541	5.6683	6.8008	7.1644	6.5985	5.3846	4.2146	2.3628		2.4077	4.2363	5.9503	7.7231	8.2019	7.3364	5.5940
H16	4.1219	3.3962	2.1506	1.0891	2.0776	3.4847	4.1951	5.5352	6.4962	6.6619	5.8529	4.4323	5.1199	4.2211	2.4077		2.3230	5.9811	7.4661	7.7231	6.4885	4.2977
H17	4.0980	4.1593	3.4548	2.0833	1.0889	2.1670	3.4025	4.4100	5.0159	4.9449	4.0368	2.6393	5.1178	5.2270	4.2363	2.3230		5.0809	5.9811	5.9503	4.6091	2.3665
H18	2.6393	4.0368	4.9449	5.0159	4.4100	3.4025	2.1670	1.0889	2.0833	3.4548	4.1593	4.0980	2.3665	4.6091	5.9503	5.9811	5.0809		2.3230	4.2363	5.2270	5.1178
H19	4.4323	5.8529	6.6619	6.4962	5.5352	4.1951	3.4847	2.0776	1.0891	2.1506	3.3962	4.1219	4.2977	6.4885	7.7231	7.4661	5.9811	2.3230		2.4077	4.2211	5.1199
H20	5.3846	6.5985	7.1644	6.8008	5.6683	4.2541	4.2241	3.4248	2.1595	1.0872	2.0999	3.4586	5.5940	7.3364	8.2019	7.7231	5.9503	4.2363	2.4077		2.3628	4.2146
H21	5.4082	6.2449	6.3851	5.7361	4.5494	3.4352	4.1921	4.1713	3.4410	2.0913	1.0885	2.1408	6.0296	7.1307	7.3364	6.4885	4.6091	5.2270	4.2211	2.3628		2.3644
H22	4.5550	5.0068	4.7118	3.7329	2.5273	2.0791	3.4627	4.1195	4.1138	3.3987	2.1351	1.0892	5.4788	6.0296	5.5940	4.2977	2.3665	5.1178	5.1199	4.2146	2.3644

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.810	C1	C2	H14	114.957
C1	C7	C6	124.927	C1	C7	C8	117.011
C2	C1	C7	130.466	C2	C1	H13	114.415
C2	C3	C4	125.509	C2	C3	H15	117.954
C3	C2	H14	117.074	C3	C4	C5	128.380
C3	C4	H16	115.438	C4	C3	H15	116.348
C4	C5	C6	128.886	C4	C5	H17	116.712
C5	C4	H16	116.181	C5	C6	C7	117.931
C5	C6	C12	117.011	C6	C5	H17	114.302
C6	C7	C8	117.931	C6	C12	C11	130.466
C6	C12	H22	115.111	C7	C1	H13	115.111
C7	C6	C12	124.927	C7	C8	C9	128.886
C7	C8	H18	114.302	C8	C9	C10	128.380
C8	C9	H19	116.181	C9	C8	H18	116.712
C9	C10	C11	125.509	C9	C10	H20	116.348
C10	C9	H19	115.438	C10	C11	C12	127.810
C10	C11	H21	117.074	C11	C10	H20	117.954
C11	C12	H22	114.415	C12	C11	H21	114.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.072
3	C	-0.099
4	C	-0.068
5	C	-0.139
6	C	0.090
7	C	0.090
8	C	-0.139
9	C	-0.068
10	C	-0.099
11	C	-0.072
12	C	-0.152
13	H	0.081
14	H	0.088
15	H	0.085
16	H	0.090
17	H	0.097
18	H	0.097
19	H	0.090
20	H	0.085
21	H	0.088
22	H	0.081

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	0.259	0.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.379	-0.798	0.000
y	-0.798	-61.956	0.000
z	0.000	0.000	-72.435

Traceless
	x	y	z
x	3.817	-0.798	0.000
y	-0.798	5.951	0.000
z	0.000	0.000	-9.768

Polar
3z²-r²	-19.535
x²-y²	-1.423
xy	-0.798
xz	0.000
yz	0.000

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

	x	y	z
x	19.319	0.228	0.000
y	0.228	31.392	0.000
z	0.000	0.000	8.645

<r²> (average value of r²) Å²

<r²>	555.356
(<r²>)^1/2	23.566

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)