CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-463.102319
Energy at 298.15K	-463.111784
HF Energy	-463.102319
Nuclear repulsion energy	605.695362

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3075	3.31
2	A	3061	3053	29.20
3	A	3058	3051	0.14
4	A	3040	3032	0.25
5	A	3039	3031	0.10
6	A	1626	1622	2.40
7	A	1563	1559	3.07
8	A	1492	1489	1.15
9	A	1438	1434	0.07
10	A	1420	1417	0.00
11	A	1374	1370	1.38
12	A	1246	1243	0.25
13	A	1238	1235	0.00
14	A	1189	1186	0.42
15	A	1034	1031	0.89
16	A	955	953	1.05
17	A	940	938	0.01
18	A	929	926	0.01
19	A	874	872	3.98
20	A	853	851	12.66
21	A	793	791	2.38
22	A	753	751	0.13
23	A	701	699	84.58
24	A	625	624	2.81
25	A	564	563	0.02
26	A	415	414	5.18
27	A	381	380	5.20
28	A	353	352	2.05
29	A	293	292	2.74
30	A	121	121	1.15
31	A	66	66	0.01
32	B	3082	3074	113.70
33	B	3063	3055	103.58
34	B	3056	3048	5.11
35	B	3043	3035	3.00
36	B	3037	3030	24.45
37	B	1601	1597	10.67
38	B	1566	1562	116.92
39	B	1497	1493	32.31
40	B	1445	1441	10.87
41	B	1388	1385	8.12
42	B	1318	1314	4.07
43	B	1255	1252	17.47
44	B	1222	1219	1.12
45	B	1094	1092	3.27
46	B	1018	1016	4.05
47	B	945	942	3.15
48	B	935	933	0.91
49	B	910	908	6.85
50	B	893	890	0.82
51	B	844	842	12.04
52	B	786	784	50.29
53	B	719	717	10.75
54	B	642	641	7.67
55	B	578	577	24.96
56	B	565	564	0.80
57	B	420	419	1.03
58	B	349	348	1.16
59	B	281	280	0.44
60	B	153	152	3.52

Unscaled Zero Point Vibrational Energy (zpe) 38109.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 38013.7 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/6-311G*

A	B	C
0.06622	0.02425	0.01904

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	1.087	-0.206
C2	1.156	2.429	-0.584
C3	-0.027	3.076	-0.347
C4	-1.156	2.522	0.368
C5	-1.441	1.213	0.620
C6	-0.741	-0.003	0.138
C7	0.741	0.003	0.138
C8	1.441	-1.213	0.620
C9	1.156	-2.522	0.368
C10	0.027	-3.076	-0.347
C11	-1.156	-2.429	-0.584
C12	-1.524	-1.087	-0.206
H13	2.603	0.895	-0.214
H14	1.956	3.014	-1.050
H15	-0.103	4.127	-0.638
H16	-1.875	3.254	0.754
H17	-2.339	1.011	1.212
H18	2.339	-1.011	1.212
H19	1.875	-3.254	0.754
H20	0.103	-4.127	-0.638
H21	-1.956	-3.014	-1.050
H22	-2.603	-0.895	-0.214

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		1.4419	2.5259	3.0941	3.0805	2.5376	1.3809	2.4456	3.6732	4.4269	4.4381	3.7450	1.0956	2.1471	3.4748	4.1434	4.1163	2.6599	4.4596	5.4222	5.4449	4.5786
C2	1.4419		1.3689	2.5027	3.1100	3.1683	2.5648	3.8466	5.0419	5.6250	5.3808	4.4381	2.1410	1.0949	2.1144	3.4142	4.1782	4.0567	5.8823	6.6407	6.2874	5.0317
C3	2.5259	1.3689		1.4472	2.5306	3.1981	3.2040	4.6352	5.7662	6.1523	5.6250	4.4269	3.4191	2.1048	1.0934	2.1584	3.4706	4.9727	6.7002	7.2102	6.4267	4.7352
C4	3.0941	2.5027	1.4472		1.3628	2.5697	3.1617	4.5564	5.5489	5.7662	5.0419	3.6732	4.1375	3.4556	2.1679	1.0956	2.0967	5.0409	6.5342	6.8417	5.7702	3.7558
C5	3.0805	3.1100	2.5306	1.3628		1.4839	2.5408	3.7671	4.5564	4.6352	3.8466	2.4456	4.1410	4.1916	3.4444	2.0904	1.0951	4.4255	5.5646	5.6994	4.5739	2.5473
C6	2.5376	3.1683	3.1981	2.5697	1.4839		1.4818	2.5408	3.1617	3.2040	2.5648	1.3809	3.4802	4.2176	4.2510	3.5034	2.1764	3.4141	4.2174	4.2801	3.4569	2.0941
C7	1.3809	2.5648	3.2040	3.1617	2.5408	1.4818		1.4839	2.5697	3.1981	3.1683	2.5376	2.0941	3.4569	4.2801	4.2174	3.4141	2.1764	3.5034	4.2510	4.2176	3.4802
C8	2.4456	3.8466	4.6352	4.5564	3.7671	2.5408	1.4839		1.3628	2.5306	3.1100	3.0805	2.5473	4.5739	5.6994	5.5646	4.4255	1.0951	2.0904	3.4444	4.1916	4.1410
C9	3.6732	5.0419	5.7662	5.5489	4.5564	3.1617	2.5697	1.3628		1.4472	2.5027	3.0941	3.7558	5.7702	6.8417	6.5342	5.0409	2.0967	1.0956	2.1679	3.4556	4.1375
C10	4.4269	5.6250	6.1523	5.7662	4.6352	3.2040	3.1981	2.5306	1.4472		1.3689	2.5259	4.7352	6.4267	7.2102	6.7002	4.9727	3.4706	2.1584	1.0934	2.1048	3.4191
C11	4.4381	5.3808	5.6250	5.0419	3.8466	2.5648	3.1683	3.1100	2.5027	1.3689		1.4419	5.0317	6.2874	6.6407	5.8823	4.0567	4.1782	3.4142	2.1144	1.0949	2.1410
C12	3.7450	4.4381	4.4269	3.6732	2.4456	1.3809	2.5376	3.0805	3.0941	2.5259	1.4419		4.5786	5.4449	5.4222	4.4596	2.6599	4.1163	4.1434	3.4748	2.1471	1.0956
H13	1.0956	2.1410	3.4191	4.1375	4.1410	3.4802	2.0941	2.5473	3.7558	4.7352	5.0317	4.5786		2.3680	4.2365	5.1528	5.1451	2.3944	4.3216	5.6260	6.0631	5.5048
H14	2.1471	1.0949	2.1048	3.4556	4.1916	4.2176	3.4569	4.5739	5.7702	6.4267	6.2874	5.4449	2.3680		2.3765	4.2413	5.2518	4.6323	6.5223	7.3889	7.1858	6.0631
H15	3.4748	2.1144	1.0934	2.1679	3.4444	4.2510	4.2801	5.6994	6.8417	7.2102	6.6407	5.4222	4.2365	2.3765		2.4170	4.2591	5.9818	7.7669	8.2568	7.3889	5.6260
H16	4.1434	3.4142	2.1584	1.0956	2.0904	3.5034	4.2174	5.5646	6.5342	6.7002	5.8823	4.4596	5.1528	4.2413	2.4170		2.3361	6.0127	7.5104	7.7669	6.5223	4.3216
H17	4.1163	4.1782	3.4706	2.0967	1.0951	2.1764	3.4141	4.4255	5.0409	4.9727	4.0567	2.6599	5.1451	5.2518	4.2591	2.3361		5.0965	6.0127	5.9818	4.6323	2.3944
H18	2.6599	4.0567	4.9727	5.0409	4.4255	3.4141	2.1764	1.0951	2.0967	3.4706	4.1782	4.1163	2.3944	4.6323	5.9818	6.0127	5.0965		2.3361	4.2591	5.2518	5.1451
H19	4.4596	5.8823	6.7002	6.5342	5.5646	4.2174	3.5034	2.0904	1.0956	2.1584	3.4142	4.1434	4.3216	6.5223	7.7669	7.5104	6.0127	2.3361		2.4170	4.2413	5.1528
H20	5.4222	6.6407	7.2102	6.8417	5.6994	4.2801	4.2510	3.4444	2.1679	1.0934	2.1144	3.4748	5.6260	7.3889	8.2568	7.7669	5.9818	4.2591	2.4170		2.3765	4.2365
H21	5.4449	6.2874	6.4267	5.7702	4.5739	3.4569	4.2176	4.1916	3.4556	2.1048	1.0949	2.1471	6.0631	7.1858	7.3889	6.5223	4.6323	5.2518	4.2413	2.3765		2.3680
H22	4.5786	5.0317	4.7352	3.7558	2.5473	2.0941	3.4802	4.1410	4.1375	3.4191	2.1410	1.0956	5.5048	6.0631	5.6260	4.3216	2.3944	5.1451	5.1528	4.2365	2.3680

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.943	C1	C2	H14	114.962
C1	C7	C6	124.815	C1	C7	C8	117.175
C2	C1	C7	130.613	C2	C1	H13	114.387
C2	C3	C4	125.396	C2	C3	H15	117.910
C3	C2	H14	116.924	C3	C4	C5	128.448
C3	C4	H16	115.478	C4	C3	H15	116.456
C4	C5	C6	128.976	C4	C5	H17	116.669
C5	C4	H16	116.074	C5	C6	C7	117.900
C5	C6	C12	117.175	C6	C5	H17	114.260
C6	C7	C8	117.900	C6	C12	C11	130.613
C6	C12	H22	114.986	C7	C1	H13	114.986
C7	C6	C12	124.815	C7	C8	C9	128.976
C7	C8	H18	114.260	C8	C9	C10	128.448
C8	C9	H19	116.074	C9	C8	H18	116.669
C9	C10	C11	125.396	C9	C10	H20	116.456
C10	C9	H19	115.478	C10	C11	C12	127.943
C10	C11	H21	116.924	C11	C10	H20	117.910
C11	C12	H22	114.387	C12	C11	H21	114.962

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	C	-0.162
3	C	-0.193
4	C	-0.152
5	C	-0.235
6	C	0.087
7	C	0.087
8	C	-0.235
9	C	-0.152
10	C	-0.193
11	C	-0.162
12	C	-0.239
13	H	0.174
14	H	0.177
15	H	0.176
16	H	0.179
17	H	0.189
18	H	0.189
19	H	0.179
20	H	0.176
21	H	0.177
22	H	0.174

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	0.255	0.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.643	-0.805	0.000
y	-0.805	-63.240	0.000
z	0.000	0.000	-74.767

Traceless
	x	y	z
x	4.361	-0.805	0.000
y	-0.805	6.465	0.000
z	0.000	0.000	-10.825

Polar
3z²-r²	-21.651
x²-y²	-1.403
xy	-0.805
xz	0.000
yz	0.000

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

	x	y	z
x	20.959	0.026	0.000
y	0.026	34.167	0.000
z	0.000	0.000	10.263

<r²> (average value of r²) Å²

<r²>	562.147
(<r²>)^1/2	23.710

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)