CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-463.166250
Energy at 298.15K	-463.175840
HF Energy	-463.166250
Nuclear repulsion energy	607.093847

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3082	2.73
2	A	3069	3059	18.45
3	A	3066	3057	0.24
4	A	3048	3039	0.18
5	A	3047	3038	0.16
6	A	1622	1617	2.02
7	A	1559	1555	3.10
8	A	1485	1481	1.30
9	A	1436	1432	0.07
10	A	1418	1414	0.00
11	A	1373	1369	1.27
12	A	1243	1239	0.15
13	A	1237	1233	0.00
14	A	1189	1185	0.34
15	A	1034	1031	0.92
16	A	969	966	0.88
17	A	958	955	0.03
18	A	940	937	0.13
19	A	877	874	4.72
20	A	868	865	8.42
21	A	798	796	3.24
22	A	762	759	0.41
23	A	708	706	71.84
24	A	626	624	2.29
25	A	568	567	0.00
26	A	416	415	5.26
27	A	381	380	4.01
28	A	355	353	1.63
29	A	294	293	2.31
30	A	121	121	0.91
31	A	65	65	0.02
32	B	3090	3081	71.84
33	B	3070	3061	70.29
34	B	3064	3055	4.78
35	B	3051	3041	3.04
36	B	3046	3037	20.34
37	B	1598	1593	11.99
38	B	1562	1557	117.26
39	B	1493	1489	38.15
40	B	1442	1438	10.79
41	B	1388	1384	8.51
42	B	1316	1312	4.36
43	B	1252	1248	19.08
44	B	1221	1218	0.81
45	B	1093	1090	3.78
46	B	1021	1017	4.17
47	B	965	962	3.14
48	B	957	954	1.31
49	B	913	910	6.65
50	B	897	895	1.82
51	B	856	853	11.02
52	B	797	795	48.64
53	B	727	725	9.07
54	B	648	646	6.80
55	B	582	580	25.24
56	B	568	567	0.23
57	B	421	419	0.86
58	B	350	349	1.19
59	B	281	280	0.55
60	B	154	154	3.32

Unscaled Zero Point Vibrational Energy (zpe) 38223.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 38108.5 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/cc-pVTZ

A	B	C
0.06659	0.02435	0.01909

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	1.087	-0.200
C2	1.156	2.427	-0.575
C3	-0.025	3.072	-0.343
C4	-1.156	2.517	0.362
C5	-1.440	1.211	0.610
C6	-0.739	-0.004	0.138
C7	0.739	0.004	0.138
C8	1.440	-1.211	0.610
C9	1.156	-2.517	0.362
C10	0.025	-3.072	-0.343
C11	-1.156	-2.427	-0.575
C12	-1.521	-1.087	-0.200
H13	2.595	0.894	-0.208
H14	1.956	3.011	-1.034
H15	-0.099	4.120	-0.630
H16	-1.877	3.244	0.739
H17	-2.342	1.008	1.190
H18	2.342	-1.008	1.190
H19	1.877	-3.244	0.739
H20	0.099	-4.120	-0.630
H21	-1.956	-3.011	-1.034
H22	-2.595	-0.894	-0.208

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		1.4383	2.5199	3.0863	3.0725	2.5321	1.3780	2.4384	3.6659	4.4224	4.4335	3.7390	1.0916	2.1407	3.4651	4.1330	4.1064	2.6452	4.4466	5.4154	5.4380	4.5679
C2	1.4383		1.3656	2.4963	3.1023	3.1637	2.5599	3.8369	5.0319	5.6190	5.3765	4.4335	2.1346	1.0909	2.1082	3.4052	4.1674	4.0400	5.8661	6.6324	6.2816	5.0233
C3	2.5199	1.3656		1.4438	2.5249	3.1944	3.1981	4.6263	5.7558	6.1444	5.6190	4.4224	3.4101	2.0984	1.0892	2.1521	3.4613	4.9602	6.6849	7.1992	6.4189	4.7278
C4	3.0863	2.4963	1.4438		1.3593	2.5651	3.1552	4.5498	5.5394	5.7558	5.0319	3.6659	4.1268	3.4457	2.1618	1.0916	2.0903	5.0350	6.5219	6.8272	5.7566	3.7455
C5	3.0725	3.1023	2.5249	1.3593		1.4805	2.5355	3.7637	4.5498	4.6263	3.8369	2.4384	4.1298	4.1799	3.4355	2.0836	1.0913	4.4238	5.5564	5.6860	4.5596	2.5365
C6	2.5321	3.1637	3.1944	2.5651	1.4805		1.4778	2.5355	3.1552	3.1981	2.5599	1.3780	3.4701	4.2096	4.2439	3.4942	2.1685	3.4072	4.2077	4.2702	3.4484	2.0874
C7	1.3780	2.5599	3.1981	3.1552	2.5355	1.4778		1.4805	2.5651	3.1944	3.1637	2.5321	2.0874	3.4484	4.2702	4.2077	3.4072	2.1685	3.4942	4.2439	4.2096	3.4701
C8	2.4384	3.8369	4.6263	4.5498	3.7637	2.5355	1.4805		1.3593	2.5249	3.1023	3.0725	2.5365	4.5596	5.6860	5.5564	4.4238	1.0913	2.0836	3.4355	4.1799	4.1298
C9	3.6659	5.0319	5.7558	5.5394	4.5498	3.1552	2.5651	1.3593		1.4438	2.4963	3.0863	3.7455	5.7566	6.8272	6.5219	5.0350	2.0903	1.0916	2.1618	3.4457	4.1268
C10	4.4224	5.6190	6.1444	5.7558	4.6263	3.1981	3.1944	2.5249	1.4438		1.3656	2.5199	4.7278	6.4189	7.1992	6.6849	4.9602	3.4613	2.1521	1.0892	2.0984	3.4101
C11	4.4335	5.3765	5.6190	5.0319	3.8369	2.5599	3.1637	3.1023	2.4963	1.3656		1.4383	5.0233	6.2816	6.6324	5.8661	4.0400	4.1674	3.4052	2.1082	1.0909	2.1346
C12	3.7390	4.4335	4.4224	3.6659	2.4384	1.3780	2.5321	3.0725	3.0863	2.5199	1.4383		4.5679	5.4380	5.4154	4.4466	2.6452	4.1064	4.1330	3.4651	2.1407	1.0916
H13	1.0916	2.1346	3.4101	4.1268	4.1298	3.4701	2.0874	2.5365	3.7455	4.7278	5.0233	4.5679		2.3603	4.2243	5.1404	5.1329	2.3737	4.3055	5.6172	6.0527	5.4895
H14	2.1407	1.0909	2.0984	3.4457	4.1799	4.2096	3.4484	4.5596	5.7566	6.4189	6.2816	5.4380	2.3603		2.3693	4.2293	5.2369	4.6089	6.5018	7.3798	7.1799	6.0527
H15	3.4651	2.1082	1.0892	2.1618	3.4355	4.2439	4.2702	5.6860	6.8272	7.1992	6.6324	5.4154	4.2243	2.3693		2.4095	4.2465	5.9642	7.7471	8.2430	7.3798	5.6172
H16	4.1330	3.4052	2.1521	1.0916	2.0836	3.4942	4.2077	5.5564	6.5219	6.6849	5.8661	4.4466	5.1404	4.2293	2.4095		2.3282	6.0076	7.4966	7.7471	6.5018	4.3055
H17	4.1064	4.1674	3.4613	2.0903	1.0913	2.1685	3.4072	4.4238	5.0350	4.9602	4.0400	2.6452	5.1329	5.2369	4.2465	2.3282		5.1004	6.0076	5.9642	4.6089	2.3737
H18	2.6452	4.0400	4.9602	5.0350	4.4238	3.4072	2.1685	1.0913	2.0903	3.4613	4.1674	4.1064	2.3737	4.6089	5.9642	6.0076	5.1004		2.3282	4.2465	5.2369	5.1329
H19	4.4466	5.8661	6.6849	6.5219	5.5564	4.2077	3.4942	2.0836	1.0916	2.1521	3.4052	4.1330	4.3055	6.5018	7.7471	7.4966	6.0076	2.3282		2.4095	4.2293	5.1404
H20	5.4154	6.6324	7.1992	6.8272	5.6860	4.2702	4.2439	3.4355	2.1618	1.0892	2.1082	3.4651	5.6172	7.3798	8.2430	7.7471	5.9642	4.2465	2.4095		2.3693	4.2243
H21	5.4380	6.2816	6.4189	5.7566	4.5596	3.4484	4.2096	4.1799	3.4457	2.0984	1.0909	2.1407	6.0527	7.1799	7.3798	6.5018	4.6089	5.2369	4.2293	2.3693		2.3603
H22	4.5679	5.0233	4.7278	3.7455	2.5365	2.0874	3.4701	4.1298	4.1268	3.4101	2.1346	1.0916	5.4895	6.0527	5.6172	4.3055	2.3737	5.1329	5.1404	4.2243	2.3603

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.962	C1	C2	H14	114.961
C1	C7	C6	124.876	C1	C7	C8	117.038
C2	C1	C7	130.709	C2	C1	H13	114.379
C2	C3	C4	125.363	C2	C3	H15	117.920
C3	C2	H14	116.906	C3	C4	C5	128.499
C3	C4	H16	115.467	C4	C3	H15	116.477
C4	C5	C6	129.133	C4	C5	H17	116.658
C5	C4	H16	116.033	C5	C6	C7	117.985
C5	C6	C12	117.038	C6	C5	H17	114.103
C6	C7	C8	117.985	C6	C12	C11	130.709
C6	C12	H22	114.895	C7	C1	H13	114.895
C7	C6	C12	124.876	C7	C8	C9	129.133
C7	C8	H18	114.103	C8	C9	C10	128.499
C8	C9	H19	116.033	C9	C8	H18	116.658
C9	C10	C11	125.363	C9	C10	H20	116.477
C10	C9	H19	115.467	C10	C11	C12	127.962
C10	C11	H21	116.906	C11	C10	H20	117.920
C11	C12	H22	114.379	C12	C11	H21	114.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.160
2	C	-0.081
3	C	-0.105
4	C	-0.065
5	C	-0.140
6	C	0.122
7	C	0.122
8	C	-0.140
9	C	-0.065
10	C	-0.105
11	C	-0.081
12	C	-0.160
13	H	0.077
14	H	0.085
15	H	0.082
16	H	0.088
17	H	0.096
18	H	0.096
19	H	0.088
20	H	0.082
21	H	0.085
22	H	0.077

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	0.225	0.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.428	-0.788	0.000
y	-0.788	-64.453	0.000
z	0.000	0.000	-74.539

Traceless
	x	y	z
x	4.068	-0.788	0.000
y	-0.788	5.531	0.000
z	0.000	0.000	-9.599

Polar
3z²-r²	-19.197
x²-y²	-0.975
xy	-0.788
xz	0.000
yz	0.000

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

	x	y	z
x	21.855	0.070	0.000
y	0.070	35.264	0.000
z	0.000	0.000	11.593

<r²> (average value of r²) Å²

<r²>	560.578
(<r²>)^1/2	23.677

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: BLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)