CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-463.027223
Energy at 298.15K	-463.036769
HF Energy	-463.027223
Nuclear repulsion energy	604.972571

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3080	2.21
2	A	3071	3054	16.07
3	A	3070	3053	0.00
4	A	3050	3034	0.24
5	A	3048	3032	0.03
6	A	1623	1615	1.42
7	A	1563	1554	2.25
8	A	1474	1466	1.02
9	A	1430	1422	0.14
10	A	1425	1417	0.00
11	A	1370	1363	0.75
12	A	1247	1240	0.13
13	A	1235	1228	0.00
14	A	1196	1190	0.32
15	A	1035	1029	0.54
16	A	966	960	1.01
17	A	953	947	0.02
18	A	942	937	0.02
19	A	872	867	2.32
20	A	863	858	9.52
21	A	793	789	3.02
22	A	769	764	1.84
23	A	717	713	51.84
24	A	619	616	1.28
25	A	571	568	0.20
26	A	409	407	3.90
27	A	386	384	2.67
28	A	358	356	1.56
29	A	299	298	1.30
30	A	120	119	0.62
31	A	59	59	0.04
32	B	3096	3079	67.20
33	B	3072	3055	77.83
34	B	3067	3050	5.88
35	B	3052	3036	4.51
36	B	3047	3030	22.05
37	B	1600	1591	28.93
38	B	1568	1559	119.16
39	B	1502	1494	58.86
40	B	1439	1431	12.03
41	B	1385	1378	8.42
42	B	1320	1313	4.32
43	B	1259	1252	20.66
44	B	1219	1212	0.39
45	B	1097	1091	4.01
46	B	1022	1016	4.69
47	B	961	956	3.58
48	B	950	944	0.35
49	B	909	904	6.40
50	B	893	888	0.61
51	B	859	854	10.43
52	B	809	805	41.06
53	B	738	734	5.08
54	B	654	650	4.75
55	B	589	586	19.52
56	B	563	560	0.67
57	B	421	419	0.71
58	B	347	345	0.70
59	B	284	282	0.63
60	B	156	156	2.70

Unscaled Zero Point Vibrational Energy (zpe) 38252.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 38042.3 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 BLYP/6-31G(2df,p)

A	B	C
0.06692	0.02410	0.01866

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	1.110	-0.180
C2	1.179	2.468	-0.502
C3	-0.012	3.111	-0.300
C4	-1.179	2.526	0.319
C5	-1.464	1.211	0.536
C6	-0.739	-0.009	0.114
C7	0.739	0.009	0.114
C8	1.464	-1.211	0.536
C9	1.179	-2.526	0.319
C10	0.012	-3.111	-0.300
C11	-1.179	-2.468	-0.502
C12	-1.524	-1.110	-0.180
H13	2.601	0.911	-0.184
H14	2.004	3.067	-0.901
H15	-0.073	4.174	-0.548
H16	-1.936	3.241	0.660
H17	-2.407	1.001	1.051
H18	2.407	-1.001	1.051
H19	1.936	-3.241	0.660
H20	0.073	-4.174	-0.548
H21	-2.004	-3.067	-0.901
H22	-2.601	-0.911	-0.184

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		1.4378	2.5252	3.0911	3.0742	2.5411	1.3841	2.4303	3.6867	4.4857	4.4961	3.7708	1.0953	2.1402	3.4737	4.1486	4.1207	2.5988	4.4506	5.4920	5.5151	4.5928
C2	1.4378		1.3684	2.4968	3.1053	3.1927	2.5733	3.8341	5.0615	5.7039	5.4708	4.4961	2.1330	1.0948	2.1154	3.4126	4.1745	3.9948	5.8753	6.7337	6.3977	5.0795
C3	2.5252	1.3684		1.4440	2.5329	3.2303	3.2185	4.6437	5.7948	6.2225	5.7039	4.4857	3.4180	2.1042	1.0927	2.1534	3.4663	4.9587	6.7129	7.2896	6.5194	4.7841
C4	3.0911	2.4968	1.4440		1.3627	2.5812	3.1706	4.5828	5.5751	5.7948	5.0615	3.6867	4.1407	3.4508	2.1654	1.0956	2.0911	5.0828	6.5629	6.8704	5.7841	3.7531
C5	3.0742	3.1053	2.5329	1.3627		1.4813	2.5449	3.8010	4.5828	4.6437	3.8341	2.4303	4.1391	4.1876	3.4476	2.0870	1.0952	4.4889	5.6033	5.7039	4.5457	2.5124
C6	2.5411	3.1927	3.2303	2.5812	1.4813		1.4772	2.5449	3.1706	3.2185	2.5733	1.3841	3.4762	4.2443	4.2867	3.5061	2.1641	3.4291	4.2300	4.2941	3.4619	2.0902
C7	1.3841	2.5733	3.2185	3.1706	2.5449	1.4772		1.4813	2.5812	3.2303	3.1927	2.5411	2.0902	3.4619	4.2941	4.2300	3.4291	2.1641	3.5061	4.2867	4.2443	3.4762
C8	2.4303	3.8341	4.6437	4.5828	3.8010	2.5449	1.4813		1.3627	2.5329	3.1053	3.0742	2.5124	4.5457	5.7039	5.6033	4.4889	1.0952	2.0870	3.4476	4.1876	4.1391
C9	3.6867	5.0615	5.7948	5.5751	4.5828	3.1706	2.5812	1.3627		1.4440	2.4968	3.0911	3.7531	5.7841	6.8704	6.5629	5.0828	2.0911	1.0956	2.1654	3.4508	4.1407
C10	4.4857	5.7039	6.2225	5.7948	4.6437	3.2185	3.2303	2.5329	1.4440		1.3684	2.5252	4.7841	6.5194	7.2896	6.7129	4.9587	3.4663	2.1534	1.0927	2.1042	3.4180
C11	4.4961	5.4708	5.7039	5.0615	3.8341	2.5733	3.1927	3.1053	2.4968	1.3684		1.4378	5.0795	6.3977	6.7337	5.8753	3.9948	4.1745	3.4126	2.1154	1.0948	2.1330
C12	3.7708	4.4961	4.4857	3.6867	2.4303	1.3841	2.5411	3.0742	3.0911	2.5252	1.4378		4.5928	5.5151	5.4920	4.4506	2.5988	4.1207	4.1486	3.4737	2.1402	1.0953
H13	1.0953	2.1330	3.4180	4.1407	4.1391	3.4762	2.0902	2.5124	3.7531	4.7841	5.0795	4.5928		2.3499	4.2338	5.1691	5.1589	2.2842	4.2882	5.6896	6.1267	5.5107
H14	2.1402	1.0948	2.1042	3.4508	4.1876	4.2443	3.4619	4.5457	5.7841	6.5194	6.3977	5.5151	2.3499		2.3789	4.2410	5.2478	4.5305	6.4988	7.5023	7.3275	6.1267
H15	3.4737	2.1154	1.0927	2.1654	3.4476	4.2867	4.2941	5.7039	6.8704	7.2896	6.7337	5.4920	4.2338	2.3789		2.4084	4.2515	5.9567	7.7759	8.3485	7.5023	5.6896
H16	4.1486	3.4126	2.1534	1.0956	2.0870	3.5061	4.2300	5.6033	6.5629	6.7129	5.8753	4.4506	5.1691	4.2410	2.4084		2.3223	6.0832	7.5496	7.7759	6.4988	4.2882
H17	4.1207	4.1745	3.4663	2.0911	1.0952	2.1641	3.4291	4.4889	5.0828	4.9587	3.9948	2.5988	5.1589	5.2478	4.2515	2.3223		5.2142	6.0832	5.9567	4.5305	2.2842
H18	2.5988	3.9948	4.9587	5.0828	4.4889	3.4291	2.1641	1.0952	2.0911	3.4663	4.1745	4.1207	2.2842	4.5305	5.9567	6.0832	5.2142		2.3223	4.2515	5.2478	5.1589
H19	4.4506	5.8753	6.7129	6.5629	5.6033	4.2300	3.5061	2.0870	1.0956	2.1534	3.4126	4.1486	4.2882	6.4988	7.7759	7.5496	6.0832	2.3223		2.4084	4.2410	5.1691
H20	5.4920	6.7337	7.2896	6.8704	5.7039	4.2941	4.2867	3.4476	2.1654	1.0927	2.1154	3.4737	5.6896	7.5023	8.3485	7.7759	5.9567	4.2515	2.4084		2.3789	4.2338
H21	5.5151	6.3977	6.5194	5.7841	4.5457	3.4619	4.2443	4.1876	3.4508	2.1042	1.0948	2.1402	6.1267	7.3275	7.5023	6.4988	4.5305	5.2478	4.2410	2.3789		2.3499
H22	4.5928	5.0795	4.7841	3.7531	2.5124	2.0902	3.4762	4.1391	4.1407	3.4180	2.1330	1.0953	5.5107	6.1267	5.6896	4.2882	2.2842	5.1589	5.1691	4.2338	2.3499

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.271	C1	C2	H14	114.682
C1	C7	C6	125.237	C1	C7	C8	115.981
C2	C1	C7	131.532	C2	C1	H13	114.038
C2	C3	C4	125.169	C2	C3	H15	118.109
C3	C2	H14	116.924	C3	C4	C5	128.937
C3	C4	H16	115.290	C4	C3	H15	116.533
C4	C5	C6	130.301	C4	C5	H17	116.170
C5	C4	H16	115.774	C5	C6	C7	118.678
C5	C6	C12	115.981	C6	C5	H17	113.419
C6	C7	C8	118.678	C6	C12	C11	131.532
C6	C12	H22	114.421	C7	C1	H13	114.421
C7	C6	C12	125.237	C7	C8	C9	130.301
C7	C8	H18	113.419	C8	C9	C10	128.937
C8	C9	H19	115.774	C9	C8	H18	116.170
C9	C10	C11	125.169	C9	C10	H20	116.533
C10	C9	H19	115.290	C10	C11	C12	128.271
C10	C11	H21	116.924	C11	C10	H20	118.109
C11	C12	H22	114.038	C12	C11	H21	114.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.067
3	C	-0.109
4	C	-0.048
5	C	-0.124
6	C	0.126
7	C	0.126
8	C	-0.124
9	C	-0.048
10	C	-0.109
11	C	-0.067
12	C	-0.124
13	H	0.058
14	H	0.070
15	H	0.067
16	H	0.073
17	H	0.079
18	H	0.079
19	H	0.073
20	H	0.067
21	H	0.070
22	H	0.058

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	0.217	0.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.947	-0.742	0.000
y	-0.742	-62.980	0.000
z	0.000	0.000	-72.696

Traceless
	x	y	z
x	3.891	-0.742	0.000
y	-0.742	5.341	0.000
z	0.000	0.000	-9.232

Polar
3z²-r²	-18.464
x²-y²	-0.967
xy	-0.742
xz	0.000
yz	0.000

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

	x	y	z
x	20.793	0.216	0.000
y	0.216	34.632	0.000
z	0.000	0.000	9.152

<r²> (average value of r²) Å²

<r²>	566.953
(<r²>)^1/2	23.811

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C12H10 (Heptalene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)