CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-458.409722
Energy at 298.15K	-458.420061
HF Energy	-457.577344
Nuclear repulsion energy	616.243899

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3061	0.51
2	A	3274	3050	34.91
3	A	3259	3036	0.00
4	A	3249	3026	0.97
5	A	3244	3022	0.50
6	A	1814	1689	6.61
7	A	1760	1639	0.46
8	A	1724	1606	0.00
9	A	1563	1456	0.02
10	A	1522	1418	2.79
11	A	1502	1399	0.72
12	A	1367	1274	0.37
13	A	1344	1252	0.00
14	A	1256	1170	0.07
15	A	1084	1010	0.58
16	A	1078	1005	0.27
17	A	1071	998	0.08
18	A	984	917	14.05
19	A	978	911	7.56
20	A	957	892	0.23
21	A	887	826	0.55
22	A	836	779	0.00
23	A	774	721	71.55
24	A	700	652	1.80
25	A	595	554	0.06
26	A	472	440	3.59
27	A	407	380	7.51
28	A	363	338	0.90
29	A	290	270	1.34
30	A	139	129	1.13
31	A	86	81	0.16
32	B	3284	3059	68.34
33	B	3274	3050	30.96
34	B	3258	3035	13.00
35	B	3250	3027	0.77
36	B	3244	3022	13.64
37	B	1776	1655	3.71
38	B	1767	1646	13.52
39	B	1680	1565	4.41
40	B	1564	1457	2.15
41	B	1519	1415	1.34
42	B	1436	1338	0.27
43	B	1364	1271	0.15
44	B	1342	1250	1.24
45	B	1155	1076	0.46
46	B	1083	1009	0.24
47	B	1076	1002	0.15
48	B	1069	996	0.49
49	B	1012	942	1.85
50	B	953	888	0.77
51	B	930	867	17.93
52	B	856	797	37.06
53	B	799	745	47.99
54	B	701	653	10.44
55	B	633	590	5.70
56	B	603	562	9.77
57	B	443	412	2.20
58	B	388	361	2.82
59	B	290	270	0.20
60	B	174	162	1.06

Unscaled Zero Point Vibrational Energy (zpe) 41391.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 38560.2 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 CID/3-21G

A	B	C
0.06488	0.02555	0.02128

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

Geometric Data calculated at CID/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.955	-0.263
C2	1.051	2.221	-0.827
C3	-0.065	2.890	-0.498
C4	-1.051	2.484	0.503
C5	-1.338	1.231	0.868
C6	-0.743	0.025	0.234
C7	0.743	-0.025	0.234
C8	1.338	-1.231	0.868
C9	1.051	-2.484	0.503
C10	0.065	-2.890	-0.498
C11	-1.051	-2.221	-0.827
C12	-1.509	-0.955	-0.263
H13	2.582	0.808	-0.255
H14	1.726	2.684	-1.533
H15	-0.234	3.855	-0.955
H16	-1.584	3.292	0.986
H17	-2.065	1.059	1.650
H18	2.065	-1.059	1.650
H19	1.584	-3.292	0.986
H20	0.234	-3.855	-0.955
H21	-1.726	-2.684	-1.533
H22	-2.582	-0.808	-0.255

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		1.4600	2.5056	3.0786	3.0760	2.4869	1.3391	2.4675	3.5527	4.1135	4.1180	3.5714	1.0828	2.1563	3.4535	4.0732	4.0551	2.8327	4.4270	5.0235	5.0319	4.4546
C2	1.4600		1.3420	2.5009	3.0916	3.0280	2.5029	3.8570	4.8896	5.2158	4.9147	4.1180	2.1604	1.0815	2.0821	3.3727	4.1463	4.2335	5.8279	6.1321	5.6809	4.7647
C3	2.5056	1.3420		1.4622	2.4971	3.0338	3.1119	4.5629	5.5789	5.7813	5.2158	4.1135	3.3762	2.0798	1.0810	2.1610	3.4587	4.9743	6.5677	6.7668	5.9074	4.4798
C4	3.0786	2.5009	1.4622		1.3357	2.4928	3.0957	4.4318	5.3938	5.5789	4.8896	3.5527	4.0714	3.4497	2.1619	1.0818	2.0912	4.8551	6.3665	6.6298	5.5954	3.7092
C5	3.0760	3.0916	2.4971	1.3357		1.4872	2.5122	3.6367	4.4318	4.5629	3.8570	2.4675	4.0993	4.1553	3.3800	2.0783	1.0814	4.1757	5.3863	5.6270	4.6093	2.6398
C6	2.4869	3.0280	3.0338	2.4928	1.4872		1.4872	2.5122	3.0957	3.1119	2.5029	1.3391	3.4509	4.0364	4.0425	3.4563	2.1958	3.3263	4.1209	4.1736	3.3802	2.0769
C7	1.3391	2.5029	3.1119	3.0957	2.5122	1.4872		1.4872	2.4928	3.0338	3.0280	2.4869	2.0769	3.3802	4.1736	4.1209	3.3263	2.1958	3.4563	4.0425	4.0364	3.4509
C8	2.4675	3.8570	4.5629	4.4318	3.6367	2.5122	1.4872		1.3357	2.4971	3.0916	3.0760	2.6398	4.6093	5.6270	5.3863	4.1757	1.0814	2.0783	3.3800	4.1553	4.0993
C9	3.5527	4.8896	5.5789	5.3938	4.4318	3.0957	2.4928	1.3357		1.4622	2.5009	3.0786	3.7092	5.5954	6.6298	6.3665	4.8551	2.0912	1.0818	2.1619	3.4497	4.0714
C10	4.1135	5.2158	5.7813	5.5789	4.5629	3.1119	3.0338	2.4971	1.4622		1.3420	2.5056	4.4798	5.9074	6.7668	6.5677	4.9743	3.4587	2.1610	1.0810	2.0798	3.3762
C11	4.1180	4.9147	5.2158	4.8896	3.8570	2.5029	3.0280	3.0916	2.5009	1.3420		1.4600	4.7647	5.6809	6.1321	5.8279	4.2335	4.1463	3.3727	2.0821	1.0815	2.1604
C12	3.5714	4.1180	4.1135	3.5527	2.4675	1.3391	2.4869	3.0760	3.0786	2.5056	1.4600		4.4546	5.0319	5.0235	4.4270	2.8327	4.0551	4.0732	3.4535	2.1563	1.0828
H13	1.0828	2.1604	3.3762	4.0714	4.0993	3.4509	2.0769	2.6398	3.7092	4.4798	4.7647	4.4546		2.4255	4.2071	5.0063	5.0281	2.7170	4.3983	5.2675	5.6913	5.4108
H14	2.1563	1.0815	2.0798	3.4497	4.1553	4.0364	3.3802	4.6093	5.5954	5.9074	5.6809	5.0319	2.4255		2.3556	4.2044	5.2102	4.9250	6.4864	6.7316	6.3823	5.6913
H15	3.4535	2.0821	1.0810	2.1619	3.3800	4.0425	4.1736	5.6270	6.6298	6.7668	6.1321	5.0235	4.2071	2.3556		2.4306	4.2372	6.0179	7.6253	7.7236	6.7316	5.2675
H16	4.0732	3.3727	2.1610	1.0818	2.0783	3.4563	4.1209	5.3863	6.3665	6.5677	5.8279	4.4270	5.0063	4.2044	2.4306		2.3784	5.7172	7.3063	7.6253	6.4864	4.3983
H17	4.0551	4.1463	3.4587	2.0912	1.0814	2.1958	3.3263	4.1757	4.8551	4.9743	4.2335	2.8327	5.0281	5.2102	4.2372	2.3784		4.6412	5.7172	6.0179	4.9250	2.7170
H18	2.8327	4.2335	4.9743	4.8551	4.1757	3.3263	2.1958	1.0814	2.0912	3.4587	4.1463	4.0551	2.7170	4.9250	6.0179	5.7172	4.6412		2.3784	4.2372	5.2102	5.0281
H19	4.4270	5.8279	6.5677	6.3665	5.3863	4.1209	3.4563	2.0783	1.0818	2.1610	3.3727	4.0732	4.3983	6.4864	7.6253	7.3063	5.7172	2.3784		2.4306	4.2044	5.0063
H20	5.0235	6.1321	6.7668	6.6298	5.6270	4.1736	4.0425	3.3800	2.1619	1.0810	2.0821	3.4535	5.2675	6.7316	7.7236	7.6253	6.0179	4.2372	2.4306		2.3556	4.2071
H21	5.0319	5.6809	5.9074	5.5954	4.6093	3.3802	4.0364	4.1553	3.4497	2.0798	1.0815	2.1563	5.6913	6.3823	6.7316	6.4864	4.9250	5.2102	4.2044	2.3556		2.4255
H22	4.4546	4.7647	4.4798	3.7092	2.6398	2.0769	3.4509	4.0993	4.0714	3.3762	2.1604	1.0828	5.4108	5.6913	5.2675	4.3983	2.7170	5.0281	5.0063	4.2071	2.4255

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.768	C1	C2	H14	115.277
C1	C7	C6	123.180	C1	C7	C8	121.540
C2	C1	C7	126.754	C2	C1	H13	115.546
C2	C3	C4	126.153	C2	C3	H15	118.078
C3	C2	H14	117.824	C3	C4	C5	126.318
C3	C4	H16	115.491	C4	C3	H15	115.623
C4	C5	C6	123.944	C4	C5	H17	119.436
C5	C4	H16	118.190	C5	C6	C7	115.256
C5	C6	C12	121.540	C6	C5	H17	116.596
C6	C7	C8	115.256	C6	C12	C11	126.754
C6	C12	H22	117.700	C7	C1	H13	117.700
C7	C6	C12	123.180	C7	C8	C9	123.944
C7	C8	H18	116.596	C8	C9	C10	126.318
C8	C9	H19	118.190	C9	C8	H18	119.436
C9	C10	C11	126.153	C9	C10	H20	115.623
C10	C9	H19	115.491	C10	C11	C12	126.768
C10	C11	H21	117.824	C11	C10	H20	118.078
C11	C12	H22	115.546	C12	C11	H21	115.277

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: CID/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: CID/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)