CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-460.572780
Energy at 298.15K	-460.582252
HF Energy	-460.572780
Nuclear repulsion energy	611.658763

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3074	1.94
2	A	3097	3051	5.00
3	A	3093	3047	3.37
4	A	3074	3028	0.24
5	A	3074	3028	0.27
6	A	1669	1644	1.09
7	A	1626	1601	5.45
8	A	1559	1536	1.72
9	A	1462	1440	0.03
10	A	1406	1385	0.00
11	A	1368	1348	0.43
12	A	1233	1214	0.08
13	A	1210	1192	0.02
14	A	1193	1175	0.64
15	A	1067	1051	1.58
16	A	983	968	1.25
17	A	957	942	0.21
18	A	944	929	0.02
19	A	874	861	5.81
20	A	864	851	8.26
21	A	796	784	3.57
22	A	751	739	0.15
23	A	703	692	95.12
24	A	652	642	5.66
25	A	570	562	0.00
26	A	411	405	6.66
27	A	376	371	5.92
28	A	352	346	1.75
29	A	286	282	3.99
30	A	120	118	1.44
31	A	62	61	0.04
32	B	3121	3074	28.97
33	B	3097	3051	24.58
34	B	3093	3046	10.71
35	B	3075	3029	7.02
36	B	3074	3028	11.59
37	B	1648	1623	114.27
38	B	1624	1600	42.03
39	B	1570	1546	59.75
40	B	1443	1421	13.17
41	B	1357	1337	9.86
42	B	1289	1270	2.62
43	B	1230	1212	11.61
44	B	1203	1185	1.40
45	B	1133	1116	2.05
46	B	1040	1024	4.34
47	B	956	942	2.39
48	B	951	936	10.47
49	B	944	930	3.10
50	B	894	880	0.44
51	B	846	833	12.49
52	B	793	781	52.26
53	B	717	706	14.15
54	B	643	633	8.36
55	B	578	570	23.38
56	B	568	560	4.99
57	B	408	402	1.08
58	B	346	341	1.19
59	B	278	274	0.69
60	B	146	144	4.31

Unscaled Zero Point Vibrational Energy (zpe) 38507.4 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 37929.8 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 LSDA/6-31+G**

A	B	C
0.06760	0.02477	0.01950

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	1.083	-0.200
C2	1.143	2.402	-0.585
C3	-0.039	3.042	-0.356
C4	-1.143	2.491	0.364
C5	-1.414	1.188	0.625
C6	-0.728	-0.005	0.138
C7	0.728	0.005	0.138
C8	1.414	-1.188	0.625
C9	1.143	-2.491	0.364
C10	0.039	-3.042	-0.356
C11	-1.143	-2.402	-0.585
C12	-1.508	-1.083	-0.200
H13	2.589	0.878	-0.201
H14	1.943	2.992	-1.053
H15	-0.118	4.093	-0.655
H16	-1.867	3.219	0.756
H17	-2.307	0.978	1.231
H18	2.307	-0.978	1.231
H19	1.867	-3.219	0.756
H20	0.118	-4.093	-0.655
H21	-1.943	-2.992	-1.053
H22	-2.589	-0.878	-0.201

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		1.4221	2.5010	3.0545	3.0379	2.5095	1.3729	2.4181	3.6369	4.3812	4.3959	3.7133	1.0997	2.1352	3.4519	4.1072	4.0762	2.6335	4.4214	5.3790	5.4071	4.5420
C2	1.4221		1.3632	2.4765	3.0781	3.1331	2.5381	3.7985	4.9849	5.5595	5.3208	4.3959	2.1354	1.0980	2.1109	3.3948	4.1507	4.0103	5.8242	6.5764	6.2316	4.9834
C3	2.5010	1.3632		1.4280	2.5075	3.1621	3.1710	4.5787	5.7036	6.0839	5.5595	4.3812	3.4072	2.1013	1.0964	2.1468	3.4525	4.9178	6.6383	7.1431	6.3646	4.6787
C4	3.0545	2.4765	1.4280		1.3565	2.5405	3.1202	4.4883	5.4822	5.7036	4.9849	3.6369	4.1043	3.4319	2.1574	1.0989	2.0969	4.9695	6.4673	6.7816	5.7192	3.7100
C5	3.0379	3.0781	2.5075	1.3565		1.4598	2.4952	3.6936	4.4883	4.5787	3.7985	2.4181	4.0985	4.1633	3.4289	2.0850	1.0998	4.3483	5.4961	5.6464	4.5349	2.5165
C6	2.5095	3.1331	3.1621	2.5405	1.4598		1.4562	2.4952	3.1202	3.1710	2.5381	1.3729	3.4489	4.1865	4.2184	3.4746	2.1578	3.3701	4.1774	4.2500	3.4370	2.0830
C7	1.3729	2.5381	3.1710	3.1202	2.4952	1.4562		1.4598	2.5405	3.1621	3.1331	2.5095	2.0830	3.4370	4.2500	4.1774	3.3701	2.1578	3.4746	4.2184	4.1865	3.4489
C8	2.4181	3.7985	4.5787	4.4883	3.6936	2.4952	1.4598		1.3565	2.5075	3.0781	3.0379	2.5165	4.5349	5.6464	5.4961	4.3483	1.0998	2.0850	3.4289	4.1633	4.0985
C9	3.6369	4.9849	5.7036	5.4822	4.4883	3.1202	2.5405	1.3565		1.4280	2.4765	3.0545	3.7100	5.7192	6.7816	6.4673	4.9695	2.0969	1.0989	2.1574	3.4319	4.1043
C10	4.3812	5.5595	6.0839	5.7036	4.5787	3.1710	3.1621	2.5075	1.4280		1.3632	2.5010	4.6787	6.3646	7.1431	6.6383	4.9178	3.4525	2.1468	1.0964	2.1013	3.4072
C11	4.3959	5.3208	5.5595	4.9849	3.7985	2.5381	3.1331	3.0781	2.4765	1.3632		1.4221	4.9834	6.2316	6.5764	5.8242	4.0103	4.1507	3.3948	2.1109	1.0980	2.1354
C12	3.7133	4.3959	4.3812	3.6369	2.4181	1.3729	2.5095	3.0379	3.0545	2.5010	1.4221		4.5420	5.4071	5.3790	4.4214	2.6335	4.0762	4.1072	3.4519	2.1352	1.0997
H13	1.0997	2.1354	3.4072	4.1043	4.0985	3.4489	2.0830	2.5165	3.7100	4.6787	4.9834	4.5420		2.3683	4.2274	5.1234	5.1020	2.3616	4.2689	5.5701	6.0194	5.4671
H14	2.1352	1.0980	2.1013	3.4319	4.1633	4.1865	3.4370	4.5349	5.7192	6.3646	6.2316	5.4071	2.3683		2.3707	4.2234	5.2278	4.5946	6.4689	7.3268	7.1338	6.0194
H15	3.4519	2.1109	1.0964	2.1574	3.4289	4.2184	4.2500	5.6464	6.7816	7.1431	6.5764	5.3790	4.2274	2.3707		2.4110	4.2488	5.9300	7.7075	8.1902	7.3268	5.5701
H16	4.1072	3.3948	2.1468	1.0989	2.0850	3.4746	4.1774	5.4961	6.4673	6.6383	5.8242	4.4214	5.1234	4.2234	2.4110		2.3325	5.9391	7.4430	7.7075	6.4689	4.2689
H17	4.0762	4.1507	3.4525	2.0969	1.0998	2.1578	3.3701	4.3483	4.9695	4.9178	4.0103	2.6335	5.1020	5.2278	4.2488	2.3325		5.0123	5.9391	5.9300	4.5946	2.3616
H18	2.6335	4.0103	4.9178	4.9695	4.3483	3.3701	2.1578	1.0998	2.0969	3.4525	4.1507	4.0762	2.3616	4.5946	5.9300	5.9391	5.0123		2.3325	4.2488	5.2278	5.1020
H19	4.4214	5.8242	6.6383	6.4673	5.4961	4.1774	3.4746	2.0850	1.0989	2.1468	3.3948	4.1072	4.2689	6.4689	7.7075	7.4430	5.9391	2.3325		2.4110	4.2234	5.1234
H20	5.3790	6.5764	7.1431	6.7816	5.6464	4.2500	4.2184	3.4289	2.1574	1.0964	2.1109	3.4519	5.5701	7.3268	8.1902	7.7075	5.9300	4.2488	2.4110		2.3707	4.2274
H21	5.4071	6.2316	6.3646	5.7192	4.5349	3.4370	4.1865	4.1633	3.4319	2.1013	1.0980	2.1352	6.0194	7.1338	7.3268	6.4689	4.5946	5.2278	4.2234	2.3707		2.3683
H22	4.5420	4.9834	4.6787	3.7100	2.5165	2.0830	3.4489	4.0985	4.1043	3.4072	2.1354	1.0997	5.4671	6.0194	5.5701	4.2689	2.3616	5.1020	5.1234	4.2274	2.3683

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.758	C1	C2	H14	115.230
C1	C7	C6	124.979	C1	C7	C8	117.193
C2	C1	C7	130.487	C2	C1	H13	115.129
C2	C3	C4	125.043	C2	C3	H15	117.826
C3	C2	H14	116.832	C3	C4	C5	128.433
C3	C4	H16	115.723	C4	C3	H15	116.826
C4	C5	C6	128.830	C4	C5	H17	116.846
C5	C4	H16	115.844	C5	C6	C7	117.671
C5	C6	C12	117.193	C6	C5	H17	114.190
C6	C7	C8	117.671	C6	C12	C11	130.487
C6	C12	H22	114.353	C7	C1	H13	114.353
C7	C6	C12	124.979	C7	C8	C9	128.830
C7	C8	H18	114.190	C8	C9	C10	128.433
C8	C9	H19	115.844	C9	C8	H18	116.846
C9	C10	C11	125.043	C9	C10	H20	116.826
C10	C9	H19	115.723	C10	C11	C12	127.758
C10	C11	H21	116.832	C11	C10	H20	117.826
C11	C12	H22	115.129	C12	C11	H21	115.230

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.461
2	C	-0.035
3	C	-0.251
4	C	-0.165
5	C	-0.476
6	C	0.617
7	C	0.617
8	C	-0.476
9	C	-0.165
10	C	-0.251
11	C	-0.035
12	C	-0.461
13	H	0.149
14	H	0.154
15	H	0.152
16	H	0.156
17	H	0.161
18	H	0.161
19	H	0.156
20	H	0.152
21	H	0.154
22	H	0.149

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	0.256	0.256
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.041	-0.993	0.000
y	-0.993	-62.787	0.000
z	0.000	0.000	-75.195

Traceless
	x	y	z
x	4.950	-0.993	0.000
y	-0.993	6.831	0.000
z	0.000	0.000	-11.781

Polar
3z²-r²	-23.562
x²-y²	-1.253
xy	-0.993
xz	0.000
yz	0.000

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

	x	y	z
x	22.328	0.075	0.000
y	0.075	35.898	0.000
z	0.000	0.000	13.436

<r²> (average value of r²) Å²

<r²>	550.976
(<r²>)^1/2	23.473

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)