CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-463.306976
Energy at 298.15K	-463.316773
HF Energy	-463.306976
Nuclear repulsion energy	610.765862

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3060	3.62
2	A	3148	3042	29.45
3	A	3143	3037	0.32
4	A	3126	3021	0.04
5	A	3125	3020	0.39
6	A	1698	1641	3.40
7	A	1638	1582	3.14
8	A	1586	1533	1.08
9	A	1482	1432	0.03
10	A	1456	1407	0.03
11	A	1418	1370	1.25
12	A	1276	1233	0.11
13	A	1269	1226	0.05
14	A	1221	1180	0.39
15	A	1061	1025	0.95
16	A	994	960	0.97
17	A	983	950	0.05
18	A	963	931	0.16
19	A	901	870	14.40
20	A	894	864	3.35
21	A	824	797	3.03
22	A	781	754	0.18
23	A	724	700	82.90
24	A	653	631	2.97
25	A	580	561	0.00
26	A	431	416	5.50
27	A	388	375	6.24
28	A	360	348	1.46
29	A	297	287	2.35
30	A	127	123	1.28
31	A	71	69	0.00
32	B	3166	3059	102.31
33	B	3149	3043	82.02
34	B	3141	3035	4.96
35	B	3128	3023	2.96
36	B	3124	3018	22.06
37	B	1670	1614	7.32
38	B	1640	1584	93.65
39	B	1563	1510	19.73
40	B	1486	1436	4.60
41	B	1424	1376	5.36
42	B	1351	1306	1.97
43	B	1281	1238	9.77
44	B	1255	1213	1.23
45	B	1128	1090	2.03
46	B	1046	1011	2.46
47	B	989	955	1.51
48	B	981	948	1.36
49	B	939	908	4.52
50	B	923	892	0.27
51	B	877	847	14.33
52	B	810	783	52.71
53	B	746	721	13.87
54	B	662	639	10.40
55	B	594	574	14.90
56	B	588	568	9.14
57	B	428	413	1.36
58	B	361	349	1.28
59	B	286	276	0.36
60	B	160	155	3.10

Unscaled Zero Point Vibrational Energy (zpe) 39338.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 38012.7 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 B3LYP/6-311G*

A	B	C
0.06659	0.02475	0.01964

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	1.057	-0.214
C2	1.131	2.380	-0.636
C3	-0.032	3.025	-0.378
C4	-1.131	2.500	0.398
C5	-1.416	1.209	0.669
C6	-0.738	0.001	0.155
C7	0.738	-0.001	0.155
C8	1.416	-1.209	0.669
C9	1.131	-2.500	0.398
C10	0.032	-3.025	-0.378
C11	-1.131	-2.380	-0.636
C12	-1.514	-1.057	-0.214
H13	2.587	0.875	-0.211
H14	1.905	2.942	-1.154
H15	-0.124	4.057	-0.705
H16	-1.813	3.243	0.808
H17	-2.280	1.014	1.300
H18	2.280	-1.014	1.300
H19	1.813	-3.243	0.808
H20	0.124	-4.057	-0.705
H21	-1.905	-2.942	-1.154
H22	-2.587	-0.875	-0.211

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		1.4398	2.5080	3.0743	3.0636	2.5150	1.3630	2.4346	3.6301	4.3461	4.3575	3.6932	1.0887	2.1415	3.4529	4.1096	4.0851	2.6780	4.4300	5.3228	5.3445	4.5337
C2	1.4398		1.3550	2.4897	3.0914	3.1271	2.5391	3.8294	4.9883	5.5216	5.2700	4.3575	2.1367	1.0877	2.0959	3.3904	4.1529	4.0726	5.8448	6.5158	6.1486	4.9600
C3	2.5080	1.3550		1.4439	2.5113	3.1509	3.1679	4.5961	5.6996	6.0507	5.5216	4.3461	3.3931	2.0884	1.0866	2.1505	3.4515	4.9476	6.6406	7.0917	6.3017	4.6656
C4	3.0743	2.4897	1.4439		1.3493	2.5415	3.1319	4.5076	5.4881	5.6996	4.9883	3.6301	4.1031	3.4378	2.1579	1.0884	2.0839	4.9796	6.4664	6.7669	5.7115	3.7262
C5	3.0636	3.0914	2.5113	1.3493		1.4775	2.5237	3.7239	4.5076	4.5961	3.8294	2.4346	4.1120	4.1651	3.4158	2.0765	1.0880	4.3588	5.5014	5.6564	4.5597	2.5477
C6	2.5150	3.1271	3.1509	2.5415	1.4775		1.4768	2.5237	3.1319	3.1679	2.5391	1.3630	3.4580	4.1650	4.1918	3.4771	2.1713	3.3840	4.1782	4.2370	3.4252	2.0783
C7	1.3630	2.5391	3.1679	3.1319	2.5237	1.4768		1.4775	2.5415	3.1509	3.1271	2.5150	2.0783	3.4252	4.2370	4.1782	3.3840	2.1713	3.4771	4.1918	4.1650	3.4580
C8	2.4346	3.8294	4.5961	4.5076	3.7239	2.5237	1.4775		1.3493	2.5113	3.0914	3.0636	2.5477	4.5597	5.6564	5.5014	4.3588	1.0880	2.0765	3.4158	4.1651	4.1120
C9	3.6301	4.9883	5.6996	5.4881	4.5076	3.1319	2.5415	1.3493		1.4439	2.4897	3.0743	3.7262	5.7115	6.7669	6.4664	4.9796	2.0839	1.0884	2.1579	3.4378	4.1031
C10	4.3461	5.5216	6.0507	5.6996	4.5961	3.1679	3.1509	2.5113	1.4439		1.3550	2.5080	4.6656	6.3017	7.0917	6.6406	4.9476	3.4515	2.1505	1.0866	2.0884	3.3931
C11	4.3575	5.2700	5.5216	4.9883	3.8294	2.5391	3.1271	3.0914	2.4897	1.3550		1.4398	4.9600	6.1486	6.5158	5.8448	4.0726	4.1529	3.3904	2.0959	1.0877	2.1367
C12	3.6932	4.3575	4.3461	3.6301	2.4346	1.3630	2.5150	3.0636	3.0743	2.5080	1.4398		4.5337	5.3445	5.3228	4.4300	2.6780	4.0851	4.1096	3.4529	2.1415	1.0887
H13	1.0887	2.1367	3.3931	4.1031	4.1120	3.4580	2.0783	2.5477	3.7262	4.6656	4.9600	4.5337		2.3718	4.2095	5.0995	5.0980	2.4386	4.3120	5.5355	5.9697	5.4625
H14	2.1415	1.0877	2.0884	3.4378	4.1651	4.1650	3.4252	4.5597	5.7115	6.3017	6.1486	5.3445	2.3718		2.3581	4.2144	5.2201	4.6702	6.4887	7.2359	7.0092	5.9697
H15	3.4529	2.0959	1.0866	2.1579	3.4158	4.1918	4.2370	5.6564	6.7669	7.0917	6.5158	5.3228	4.2095	2.3581		2.4098	4.2347	5.9597	7.7026	8.1182	7.2359	5.5355
H16	4.1096	3.3904	2.1505	1.0884	2.0765	3.4771	4.1782	5.5014	6.4664	6.6406	5.8448	4.4300	5.0995	4.2144	2.4098		2.3296	5.9256	7.4302	7.7026	6.4887	4.3120
H17	4.0851	4.1529	3.4515	2.0839	1.0880	2.1713	3.3840	4.3588	4.9796	4.9476	4.0726	2.6780	5.0980	5.2201	4.2347	2.3296		4.9902	5.9256	5.9597	4.6702	2.4386
H18	2.6780	4.0726	4.9476	4.9796	4.3588	3.3840	2.1713	1.0880	2.0839	3.4515	4.1529	4.0851	2.4386	4.6702	5.9597	5.9256	4.9902		2.3296	4.2347	5.2201	5.0980
H19	4.4300	5.8448	6.6406	6.4664	5.5014	4.1782	3.4771	2.0765	1.0884	2.1505	3.3904	4.1096	4.3120	6.4887	7.7026	7.4302	5.9256	2.3296		2.4098	4.2144	5.0995
H20	5.3228	6.5158	7.0917	6.7669	5.6564	4.2370	4.1918	3.4158	2.1579	1.0866	2.0959	3.4529	5.5355	7.2359	8.1182	7.7026	5.9597	4.2347	2.4098		2.3581	4.2095
H21	5.3445	6.1486	6.3017	5.7115	4.5597	3.4252	4.1650	4.1651	3.4378	2.0884	1.0877	2.1415	5.9697	7.0092	7.2359	6.4887	4.6702	5.2201	4.2144	2.3581		2.3718
H22	4.5337	4.9600	4.6656	3.7262	2.5477	2.0783	3.4580	4.1120	4.1031	3.3931	2.1367	1.0887	5.4625	5.9697	5.5355	4.3120	2.4386	5.0980	5.0995	4.2095	2.3718

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.601	C1	C2	H14	115.125
C1	C7	C6	124.612	C1	C7	C8	117.928
C2	C1	C7	129.875	C2	C1	H13	114.638
C2	C3	C4	125.602	C2	C3	H15	117.861
C3	C2	H14	117.091	C3	C4	C5	128.043
C3	C4	H16	115.542	C4	C3	H15	116.315
C4	C5	C6	128.019	C4	C5	H17	117.115
C5	C4	H16	116.415	C5	C6	C7	117.354
C5	C6	C12	117.928	C6	C5	H17	114.784
C6	C7	C8	117.354	C6	C12	C11	129.875
C6	C12	H22	115.474	C7	C1	H13	115.474
C7	C6	C12	124.612	C7	C8	C9	128.019
C7	C8	H18	114.784	C8	C9	C10	128.043
C8	C9	H19	116.415	C9	C8	H18	117.115
C9	C10	C11	125.602	C9	C10	H20	116.315
C10	C9	H19	115.542	C10	C11	C12	127.601
C10	C11	H21	117.091	C11	C10	H20	117.861
C11	C12	H22	114.638	C12	C11	H21	115.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	C	-0.178
3	C	-0.211
4	C	-0.165
5	C	-0.246
6	C	0.070
7	C	0.070
8	C	-0.246
9	C	-0.165
10	C	-0.211
11	C	-0.178
12	C	-0.244
13	H	0.190
14	H	0.193
15	H	0.192
16	H	0.194
17	H	0.205
18	H	0.205
19	H	0.194
20	H	0.192
21	H	0.193
22	H	0.190

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	0.252	0.252
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.324	-0.862	0.000
y	-0.862	-62.662	0.000
z	0.000	0.000	-74.049

Traceless
	x	y	z
x	4.032	-0.862	0.000
y	-0.862	6.524	0.000
z	0.000	0.000	-10.556

Polar
3z²-r²	-21.112
x²-y²	-1.662
xy	-0.862
xz	0.000
yz	0.000

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

	x	y	z
x	19.859	0.092	0.000
y	0.092	31.467	0.000
z	0.000	0.000	10.470

<r²> (average value of r²) Å²

<r²>	550.017
(<r²>)^1/2	23.452

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)