CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-460.433133
Energy at 298.15K	-460.442975
HF Energy	-460.433133
Nuclear repulsion energy	616.247313

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3073	3.60
2	A	3197	3058	20.90
3	A	3189	3051	1.64
4	A	3176	3039	0.58
5	A	3173	3036	0.06
6	A	1724	1649	5.41
7	A	1673	1600	1.99
8	A	1628	1557	0.11
9	A	1507	1441	0.00
10	A	1464	1401	1.28
11	A	1443	1381	2.08
12	A	1310	1254	0.17
13	A	1289	1233	0.02
14	A	1218	1165	0.16
15	A	1073	1026	0.70
16	A	1030	985	0.32
17	A	1019	975	0.41
18	A	969	927	0.46
19	A	926	886	19.53
20	A	915	876	0.00
21	A	848	812	1.74
22	A	791	757	0.13
23	A	733	702	84.74
24	A	682	653	2.20
25	A	580	555	0.05
26	A	442	423	3.20
27	A	382	366	7.14
28	A	350	334	0.97
29	A	276	264	2.55
30	A	127	121	1.38
31	A	73	70	0.05
32	B	3212	3073	57.88
33	B	3197	3059	33.00
34	B	3189	3050	2.27
35	B	3178	3040	7.38
36	B	3173	3035	6.43
37	B	1692	1618	3.83
38	B	1676	1603	50.93
39	B	1586	1518	9.94
40	B	1510	1445	3.82
41	B	1454	1391	4.83
42	B	1369	1309	0.86
43	B	1307	1250	0.55
44	B	1286	1230	3.10
45	B	1142	1093	1.69
46	B	1052	1006	1.39
47	B	1029	984	0.13
48	B	1015	971	1.23
49	B	964	922	2.84
50	B	939	898	0.34
51	B	888	849	16.11
52	B	819	784	53.95
53	B	742	710	40.79
54	B	661	632	5.18
55	B	605	579	1.85
56	B	569	545	20.57
57	B	418	400	2.16
58	B	362	346	2.35
59	B	280	268	0.48
60	B	149	143	2.89

Unscaled Zero Point Vibrational Energy (zpe) 39938.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 38209.1 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 B1B95/3-21G

A	B	C
0.06587	0.02544	0.02094

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.999	-0.264
C2	1.068	2.269	-0.778
C3	-0.073	2.922	-0.461
C4	-1.068	2.473	0.482
C5	-1.340	1.202	0.826
C6	-0.737	0.013	0.194
C7	0.737	-0.013	0.194
C8	1.340	-1.202	0.826
C9	1.068	-2.473	0.482
C10	0.073	-2.922	-0.461
C11	-1.068	-2.269	-0.778
C12	-1.507	-0.999	-0.264
H13	2.581	0.834	-0.261
H14	1.778	2.784	-1.418
H15	-0.216	3.919	-0.866
H16	-1.650	3.256	0.959
H17	-2.088	1.012	1.590
H18	2.088	-1.012	1.590
H19	1.650	-3.256	0.959
H20	0.216	-3.919	-0.866
H21	-1.778	-2.784	-1.418
H22	-2.581	-0.834	-0.261

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		1.4391	2.4973	3.0599	3.0552	2.4932	1.3519	2.4614	3.5780	4.1797	4.1923	3.6162	1.0866	2.1432	3.4433	4.0695	4.0449	2.7960	4.4296	5.1195	5.1412	4.4806
C2	1.4391		1.3526	2.4887	3.0839	3.0482	2.5028	3.8333	4.9066	5.2953	5.0157	4.1923	2.1486	1.0855	2.0921	3.3736	4.1409	4.1731	5.8212	6.2466	5.8345	4.8183
C3	2.4973	1.3526		1.4427	2.4942	3.0549	3.1148	4.5455	5.5948	5.8464	5.2953	4.1797	3.3832	2.0881	1.0847	2.1483	3.4516	4.9353	6.5697	6.8588	6.0319	4.5214
C4	3.0599	2.4887	1.4427		1.3446	2.4987	3.0858	4.4070	5.3878	5.5948	4.9066	3.5780	4.0689	3.4360	2.1523	1.0861	2.0978	4.8308	6.3594	6.6571	5.6348	3.7119
C5	3.0552	3.0839	2.4942	1.3446		1.4751	2.4874	3.5996	4.4070	4.5455	3.8333	2.4614	4.0854	4.1543	3.3920	2.0820	1.0858	4.1514	5.3695	5.6125	4.5953	2.6207
C6	2.4932	3.0482	3.0549	2.4987	1.4751		1.4736	2.4874	3.0858	3.1148	2.5028	1.3519	3.4482	4.0742	4.0800	3.4550	2.1845	3.3132	4.1196	4.1820	3.3924	2.0803
C7	1.3519	2.5028	3.1148	3.0858	2.4874	1.4736		1.4751	2.4987	3.0549	3.0482	2.4932	2.0803	3.3924	4.1820	4.1196	3.3132	2.1845	3.4550	4.0800	4.0742	3.4482
C8	2.4614	3.8333	4.5455	4.4070	3.5996	2.4874	1.4751		1.3446	2.4942	3.0839	3.0552	2.6207	4.5953	5.6125	5.3695	4.1514	1.0858	2.0820	3.3920	4.1543	4.0854
C9	3.5780	4.9066	5.5948	5.3878	4.4070	3.0858	2.4987	1.3446		1.4427	2.4887	3.0599	3.7119	5.6348	6.6571	6.3594	4.8308	2.0978	1.0861	2.1523	3.4360	4.0689
C10	4.1797	5.2953	5.8464	5.5948	4.5455	3.1148	3.0549	2.4942	1.4427		1.3526	2.4973	4.5214	6.0319	6.8588	6.5697	4.9353	3.4516	2.1483	1.0847	2.0881	3.3832
C11	4.1923	5.0157	5.2953	4.9066	3.8333	2.5028	3.0482	3.0839	2.4887	1.3526		1.4391	4.8183	5.8345	6.2466	5.8212	4.1731	4.1409	3.3736	2.0921	1.0855	2.1486
C12	3.6162	4.1923	4.1797	3.5780	2.4614	1.3519	2.4932	3.0552	3.0599	2.4973	1.4391		4.4806	5.1412	5.1195	4.4296	2.7960	4.0449	4.0695	3.4433	2.1432	1.0866
H13	1.0866	2.1486	3.3832	4.0689	4.0854	3.4482	2.0803	2.6207	3.7119	4.5214	4.8183	4.4806		2.4059	4.2075	5.0257	5.0256	2.6604	4.3689	5.3433	5.7820	5.4255
H14	2.1432	1.0855	2.0881	3.4360	4.1543	4.0742	3.3924	4.5953	5.6348	6.0319	5.8345	5.1412	2.4059		2.3592	4.1980	5.2086	4.8537	6.4926	6.9042	6.6062	5.7820
H15	3.4433	2.0921	1.0847	2.1523	3.3920	4.0800	4.1820	5.6125	6.6571	6.8588	6.2466	5.1195	4.2075	2.3592		2.4136	4.2404	5.9708	7.6347	7.8489	6.9042	5.3433
H16	4.0695	3.3736	2.1483	1.0861	2.0820	3.4550	4.1196	5.3695	6.3594	6.5697	5.8212	4.4296	5.0257	4.1980	2.4136		2.3717	5.7088	7.3009	7.6347	6.4926	4.3689
H17	4.0449	4.1409	3.4516	2.0978	1.0858	2.1845	3.3132	4.1514	4.8308	4.9353	4.1731	2.7960	5.0256	5.2086	4.2404	2.3717		4.6407	5.7088	5.9708	4.8537	2.6604
H18	2.7960	4.1731	4.9353	4.8308	4.1514	3.3132	2.1845	1.0858	2.0978	3.4516	4.1409	4.0449	2.6604	4.8537	5.9708	5.7088	4.6407		2.3717	4.2404	5.2086	5.0256
H19	4.4296	5.8212	6.5697	6.3594	5.3695	4.1196	3.4550	2.0820	1.0861	2.1483	3.3736	4.0695	4.3689	6.4926	7.6347	7.3009	5.7088	2.3717		2.4136	4.1980	5.0257
H20	5.1195	6.2466	6.8588	6.6571	5.6125	4.1820	4.0800	3.3920	2.1523	1.0847	2.0921	3.4433	5.3433	6.9042	7.8489	7.6347	5.9708	4.2404	2.4136		2.3592	4.2075
H21	5.1412	5.8345	6.0319	5.6348	4.5953	3.3924	4.0742	4.1543	3.4360	2.0881	1.0855	2.1432	5.7820	6.6062	6.9042	6.4926	4.8537	5.2086	4.1980	2.3592		2.4059
H22	4.4806	4.8183	4.5214	3.7119	2.6207	2.0803	3.4482	4.0854	4.0689	3.3832	2.1486	1.0866	5.4255	5.7820	5.3433	4.3689	2.6604	5.0256	5.0257	4.2075	2.4059

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.867	C1	C2	H14	115.479
C1	C7	C6	123.815	C1	C7	C8	121.017
C2	C1	C7	127.436	C2	C1	H13	115.869
C2	C3	C4	125.789	C2	C3	H15	117.848
C3	C2	H14	117.417	C3	C4	C5	126.938
C3	C4	H16	115.601	C4	C3	H15	116.044
C4	C5	C6	124.725	C4	C5	H17	118.958
C5	C4	H16	117.461	C5	C6	C7	115.036
C5	C6	C12	121.017	C6	C5	H17	116.253
C6	C7	C8	115.036	C6	C12	C11	127.436
C6	C12	H22	116.687	C7	C1	H13	116.687
C7	C6	C12	123.815	C7	C8	C9	124.725
C7	C8	H18	116.253	C8	C9	C10	126.938
C8	C9	H19	117.461	C9	C8	H18	118.958
C9	C10	C11	125.789	C9	C10	H20	116.044
C10	C9	H19	115.601	C10	C11	C12	126.867
C10	C11	H21	117.417	C11	C10	H20	117.848
C11	C12	H22	115.869	C12	C11	H21	115.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	-0.207
3	C	-0.223
4	C	-0.202
5	C	-0.201
6	C	-0.056
7	C	-0.056
8	C	-0.201
9	C	-0.202
10	C	-0.223
11	C	-0.207
12	C	-0.198
13	H	0.212
14	H	0.216
15	H	0.214
16	H	0.218
17	H	0.226
18	H	0.226
19	H	0.218
20	H	0.214
21	H	0.216
22	H	0.212

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	0.464	0.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.891	-1.066	0.000
y	-1.066	-61.214	0.000
z	0.000	0.000	-71.774

Traceless
	x	y	z
x	2.603	-1.066	0.000
y	-1.066	6.618	0.000
z	0.000	0.000	-9.221

Polar
3z²-r²	-18.442
x²-y²	-2.677
xy	-1.066
xz	0.000
yz	0.000

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

	x	y	z
x	16.766	-0.463	0.000
y	-0.463	26.195	0.000
z	0.000	0.000	9.237

<r²> (average value of r²) Å²

<r²>	530.102
(<r²>)^1/2	23.024

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)