CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-460.542419
Energy at 298.15K	-460.551913
HF Energy	-460.542419
Nuclear repulsion energy	610.732500

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3067	1.67
2	A	3098	3040	7.12
3	A	3096	3038	1.71
4	A	3078	3020	0.13
5	A	3075	3017	0.27
6	A	1683	1652	1.18
7	A	1636	1605	3.50
8	A	1544	1515	1.18
9	A	1478	1450	0.08
10	A	1429	1403	0.00
11	A	1386	1360	0.25
12	A	1251	1227	0.19
13	A	1227	1204	0.02
14	A	1217	1194	0.39
15	A	1074	1054	0.80
16	A	993	975	0.67
17	A	957	939	1.19
18	A	943	926	0.02
19	A	878	861	4.31
20	A	865	849	14.74
21	A	794	779	2.39
22	A	760	746	1.05
23	A	711	697	80.01
24	A	647	635	3.67
25	A	577	566	0.28
26	A	407	399	4.62
27	A	384	376	4.74
28	A	357	350	2.21
29	A	294	288	2.71
30	A	119	117	1.04
31	A	58	57	0.07
32	B	3125	3067	32.11
33	B	3098	3040	36.25
34	B	3095	3037	8.95
35	B	3078	3020	0.56
36	B	3075	3017	21.38
37	B	1663	1632	110.59
38	B	1640	1610	61.72
39	B	1580	1551	72.90
40	B	1460	1433	17.09
41	B	1377	1352	9.82
42	B	1316	1292	4.14
43	B	1256	1233	13.95
44	B	1215	1192	0.84
45	B	1142	1120	2.00
46	B	1053	1033	4.14
47	B	957	939	7.18
48	B	951	934	4.98
49	B	946	928	0.90
50	B	896	879	0.22
51	B	853	837	12.92
52	B	805	790	39.38
53	B	730	716	8.99
54	B	649	637	5.18
55	B	590	579	18.80
56	B	566	555	2.11
57	B	414	406	0.86
58	B	346	340	0.56
59	B	283	278	0.62
60	B	153	150	3.14

Unscaled Zero Point Vibrational Energy (zpe) 38724.4 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 38000.2 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/6-31G*

A	B	C
0.06828	0.02460	0.01909

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	1.104	-0.178
C2	1.164	2.442	-0.506
C3	-0.023	3.078	-0.305
C4	-1.164	2.496	0.321
C5	-1.440	1.187	0.542
C6	-0.727	-0.010	0.109
C7	0.727	0.010	0.109
C8	1.440	-1.187	0.542
C9	1.164	-2.496	0.321
C10	0.023	-3.078	-0.305
C11	-1.164	-2.442	-0.506
C12	-1.508	-1.104	-0.178
H13	2.587	0.895	-0.176
H14	1.988	3.046	-0.910
H15	-0.086	4.142	-0.560
H16	-1.925	3.206	0.675
H17	-2.378	0.971	1.072
H18	2.378	-0.971	1.072
H19	1.925	-3.206	0.675
H20	0.086	-4.142	-0.560
H21	-1.988	-3.046	-0.910
H22	-2.587	-0.895	-0.176

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		1.4202	2.5009	3.0537	3.0353	2.5135	1.3747	2.4027	3.6508	4.4399	4.4525	3.7376	1.0997	2.1302	3.4523	4.1142	4.0843	2.5740	4.4138	5.4490	5.4754	4.5571
C2	1.4202		1.3611	2.4715	3.0748	3.1573	2.5472	3.7879	5.0073	5.6409	5.4114	4.4525	2.1281	1.0984	2.1110	3.3939	4.1480	3.9515	5.8208	6.6726	6.3421	5.0321
C3	2.5009	1.3611		1.4264	2.5103	3.1941	3.1857	4.5878	5.7333	6.1562	5.6409	4.4399	3.4050	2.1000	1.0963	2.1436	3.4479	4.9044	6.6517	7.2257	6.4601	4.7308
C4	3.0537	2.4715	1.4264		1.3556	2.5523	3.1310	4.5160	5.5082	5.7333	5.0073	3.6508	4.1090	3.4287	2.1562	1.0991	2.0891	5.0129	6.4947	6.8124	5.7366	3.7111
C5	3.0353	3.0748	2.5103	1.3556		1.4585	2.5039	3.7323	4.5160	4.5878	3.7879	2.4027	4.1011	4.1611	3.4321	2.0808	1.0995	4.4175	5.5353	5.6522	4.5088	2.4835
C6	2.5135	3.1573	3.1941	2.5523	1.4585		1.4544	2.5039	3.1310	3.1857	2.5472	1.3747	3.4476	4.2130	4.2542	3.4780	2.1481	3.3902	4.1917	4.2649	3.4422	2.0799
C7	1.3747	2.5472	3.1857	3.1310	2.5039	1.4544		1.4585	2.5523	3.1941	3.1573	2.5135	2.0799	3.4422	4.2649	4.1917	3.3902	2.1481	3.4780	4.2542	4.2130	3.4476
C8	2.4027	3.7879	4.5878	4.5160	3.7323	2.5039	1.4585		1.3556	2.5103	3.0748	3.0353	2.4835	4.5088	5.6522	5.5353	4.4175	1.0995	2.0808	3.4321	4.1611	4.1011
C9	3.6508	5.0073	5.7333	5.5082	4.5160	3.1310	2.5523	1.3556		1.4264	2.4715	3.0537	3.7111	5.7366	6.8124	6.4947	5.0129	2.0891	1.0991	2.1562	3.4287	4.1090
C10	4.4399	5.6409	6.1562	5.7333	4.5878	3.1857	3.1941	2.5103	1.4264		1.3611	2.5009	4.7308	6.4601	7.2257	6.6517	4.9044	3.4479	2.1436	1.0963	2.1000	3.4050
C11	4.4525	5.4114	5.6409	5.0073	3.7879	2.5472	3.1573	3.0748	2.4715	1.3611		1.4202	5.0321	6.3421	6.6726	5.8208	3.9515	4.1480	3.3939	2.1110	1.0984	2.1281
C12	3.7376	4.4525	4.4399	3.6508	2.4027	1.3747	2.5135	3.0353	3.0537	2.5009	1.4202		4.5571	5.4754	5.4490	4.4138	2.5740	4.0843	4.1142	3.4523	2.1302	1.0997
H13	1.0997	2.1281	3.4050	4.1090	4.1011	3.4476	2.0799	2.4835	3.7111	4.7308	5.0321	4.5571		2.3505	4.2239	5.1404	5.1206	2.2545	4.2409	5.6372	6.0832	5.4756
H14	2.1302	1.0984	2.1000	3.4287	4.1611	4.2130	3.4422	4.5088	5.7366	6.4601	6.3421	5.4754	2.3505		2.3724	4.2246	5.2252	4.4963	6.4505	7.4438	7.2746	6.0832
H15	3.4523	2.1110	1.0963	2.1562	3.4321	4.2542	4.2649	5.6522	6.8124	7.2257	6.6726	5.4490	4.2239	2.3724		2.4043	4.2400	5.9061	7.7184	8.2865	7.4438	5.6372
H16	4.1142	3.3939	2.1436	1.0991	2.0808	3.4780	4.1917	5.5353	6.4947	6.6517	5.8208	4.4138	5.1404	4.2246	2.4043		2.3156	6.0098	7.4791	7.7184	6.4505	4.2409
H17	4.0843	4.1480	3.4479	2.0891	1.0995	2.1481	3.3902	4.4175	5.0129	4.9044	3.9515	2.5740	5.1206	5.2252	4.2400	2.3156		5.1372	6.0098	5.9061	4.4963	2.2545
H18	2.5740	3.9515	4.9044	5.0129	4.4175	3.3902	2.1481	1.0995	2.0891	3.4479	4.1480	4.0843	2.2545	4.4963	5.9061	6.0098	5.1372		2.3156	4.2400	5.2252	5.1206
H19	4.4138	5.8208	6.6517	6.4947	5.5353	4.1917	3.4780	2.0808	1.0991	2.1436	3.3939	4.1142	4.2409	6.4505	7.7184	7.4791	6.0098	2.3156		2.4043	4.2246	5.1404
H20	5.4490	6.6726	7.2257	6.8124	5.6522	4.2649	4.2542	3.4321	2.1562	1.0963	2.1110	3.4523	5.6372	7.4438	8.2865	7.7184	5.9061	4.2400	2.4043		2.3724	4.2239
H21	5.4754	6.3421	6.4601	5.7366	4.5088	3.4422	4.2130	4.1611	3.4287	2.1000	1.0984	2.1302	6.0832	7.2746	7.4438	6.4505	4.4963	5.2252	4.2246	2.3724		2.3505
H22	4.5571	5.0321	4.7308	3.7111	2.4835	2.0799	3.4476	4.1011	4.1090	3.4050	2.1281	1.0997	5.4756	6.0832	5.6372	4.2409	2.2545	5.1206	5.1404	4.2239	2.3505

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.089	C1	C2	H14	114.920
C1	C7	C6	125.336	C1	C7	C8	115.964
C2	C1	C7	131.391	C2	C1	H13	114.651
C2	C3	C4	124.892	C2	C3	H15	118.022
C3	C2	H14	116.856	C3	C4	C5	128.919
C3	C4	H16	115.550	C4	C3	H15	116.855
C4	C5	C6	130.139	C4	C5	H17	116.245
C5	C4	H16	115.531	C5	C6	C7	118.534
C5	C6	C12	115.964	C6	C5	H17	113.483
C6	C7	C8	118.534	C6	C12	C11	131.391
C6	C12	H22	113.938	C7	C1	H13	113.938
C7	C6	C12	125.336	C7	C8	C9	130.139
C7	C8	H18	113.483	C8	C9	C10	128.919
C8	C9	H19	115.531	C9	C8	H18	116.245
C9	C10	C11	124.892	C9	C10	H20	116.855
C10	C9	H19	115.550	C10	C11	C12	128.089
C10	C11	H21	116.856	C11	C10	H20	118.022
C11	C12	H22	114.651	C12	C11	H21	114.920

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.256
2	C	-0.137
3	C	-0.164
4	C	-0.135
5	C	-0.232
6	C	0.153
7	C	0.153
8	C	-0.232
9	C	-0.135
10	C	-0.164
11	C	-0.137
12	C	-0.256
13	H	0.146
14	H	0.155
15	H	0.151
16	H	0.157
17	H	0.163
18	H	0.163
19	H	0.157
20	H	0.151
21	H	0.155
22	H	0.146

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	0.262	0.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-61.984	-0.823	0.000
y	-0.823	-60.567	0.000
z	0.000	0.000	-73.110

Traceless
	x	y	z
x	4.855	-0.823	0.000
y	-0.823	6.979	0.000
z	0.000	0.000	-11.834

Polar
3z²-r²	-23.668
x²-y²	-1.416
xy	-0.823
xz	0.000
yz	0.000

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

	x	y	z
x	20.027	0.138	0.000
y	0.138	33.623	0.000
z	0.000	0.000	8.092

<r²> (average value of r²) Å²

<r²>	555.332
(<r²>)^1/2	23.565

All results from a given calculation for C₁₂H₁₀ (Heptalene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)