CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-72.444539
Energy at 298.15K	-72.453707
HF Energy	-71.392156
Nuclear repulsion energy	298.378620

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 MP2/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3050	6.89
2	A	3108	3034	59.02
3	A	3096	3022	3.09
4	A	3081	3007	0.02
5	A	3079	3006	2.26
6	A	1633	1594	5.45
7	A	1586	1548	0.53
8	A	1563	1526	0.09
9	A	1457	1422	0.04
10	A	1421	1387	0.91
11	A	1404	1371	1.89
12	A	1262	1232	0.05
13	A	1239	1209	0.00
14	A	1186	1157	0.32
15	A	1035	1011	1.63
16	A	932	909	0.95
17	A	890	869	0.99
18	A	877	856	2.09
19	A	832	812	6.39
20	A	819	799	6.13
21	A	786	767	0.14
22	A	733	715	0.08
23	A	709	692	76.87
24	A	644	628	0.06
25	A	457	446	0.10
26	A	419	409	2.44
27	A	361	353	5.91
28	A	326	319	1.07
29	A	270	263	2.08
30	A	126	123	1.02
31	A	78	76	0.22
32	B	3123	3048	130.56
33	B	3108	3034	76.91
34	B	3095	3021	11.19
35	B	3082	3008	19.13
36	B	3079	3005	7.06
37	B	1603	1565	15.20
38	B	1583	1545	3.20
39	B	1520	1484	1.67
40	B	1460	1425	0.76
41	B	1403	1369	1.88
42	B	1313	1281	0.57
43	B	1254	1224	0.25
44	B	1231	1202	1.73
45	B	1116	1089	1.14
46	B	1010	985	2.44
47	B	910	888	1.33
48	B	896	875	0.82
49	B	878	857	3.35
50	B	821	802	21.94
51	B	808	788	3.07
52	B	736	718	32.55
53	B	726	708	64.84
54	B	629	614	6.92
55	B	548	535	14.05
56	B	488	476	0.11
57	B	385	375	3.43
58	B	333	325	1.40
59	B	269	263	0.32
60	B	148	144	1.63

Unscaled Zero Point Vibrational Energy (zpe) 38043.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 37130.3 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 MP2/CEP-121G

A	B	C
0.06196	0.02443	0.02039

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.545	0.992	-0.284
C2	1.075	2.274	-0.849
C3	-0.094	2.954	-0.511
C4	-1.075	2.539	0.519
C5	-1.362	1.237	0.898
C6	-0.753	0.024	0.242
C7	0.753	-0.024	0.242
C8	1.362	-1.237	0.898
C9	1.075	-2.539	0.519
C10	0.094	-2.954	-0.511
C11	-1.075	-2.274	-0.849
C12	-1.545	-0.992	-0.284
H13	2.632	0.832	-0.277
H14	1.750	2.759	-1.565
H15	-0.257	3.937	-0.970
H16	-1.629	3.348	1.013
H17	-2.084	1.065	1.708
H18	2.084	-1.065	1.708
H19	1.629	-3.348	1.013
H20	0.257	-3.937	-0.970
H21	-1.750	-2.759	-1.565
H22	-2.632	-0.832	-0.277

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		1.4773	2.5668	3.1474	3.1473	2.5478	1.3918	2.5291	3.6516	4.2098	4.2245	3.6714	1.0991	2.1922	3.5197	4.1607	4.1404	2.9138	4.5301	5.1396	5.1536	4.5577
C2	1.4773		1.3947	2.5626	3.1727	3.0970	2.5642	3.9312	5.0037	5.3296	5.0304	4.2245	2.1976	1.0971	2.1342	3.4551	4.2399	4.3245	5.9477	6.2651	5.8155	4.8700
C3	2.5668	1.3947		1.4812	2.5572	3.0955	3.1866	4.6545	5.7101	5.9108	5.3296	4.2098	3.4630	2.1333	1.0967	2.1988	3.5279	5.0814	6.7086	6.9146	6.0404	4.5636
C4	3.1474	2.5626	1.4812		1.3868	2.5508	3.1610	4.5102	5.5156	5.7101	5.0037	3.6516	4.1589	3.5176	2.1995	1.0977	2.1456	4.9387	6.4977	6.7771	5.7332	3.7976
C5	3.1473	3.1727	2.5572	1.3868		1.5068	2.5477	3.6789	4.5102	4.6545	3.9312	2.5291	4.1828	4.2504	3.4639	2.1312	1.0985	4.2225	5.4751	5.7332	4.7097	2.6968
C6	2.5478	3.0970	3.0955	2.5508	1.5068		1.5062	2.5477	3.1610	3.1866	2.5642	1.3918	3.5184	4.1238	4.1255	3.5226	2.2369	3.3738	4.2001	4.2634	3.4651	2.1296
C7	1.3918	2.5642	3.1866	3.1610	2.5477	1.5062		1.5068	2.5508	3.0955	3.0970	2.5478	2.1296	3.4651	4.2634	4.2001	3.3738	2.2369	3.5226	4.1255	4.1238	3.5184
C8	2.5291	3.9312	4.6545	4.5102	3.6789	2.5477	1.5068		1.3868	2.5572	3.1727	3.1473	2.6968	4.7097	5.7332	5.4751	4.2225	1.0985	2.1312	3.4639	4.2504	4.1828
C9	3.6516	5.0037	5.7101	5.5156	4.5102	3.1610	2.5508	1.3868		1.4812	2.5626	3.1474	3.7976	5.7332	6.7771	6.4977	4.9387	2.1456	1.0977	2.1995	3.5176	4.1589
C10	4.2098	5.3296	5.9108	5.7101	4.6545	3.1866	3.0955	2.5572	1.4812		1.3947	2.5668	4.5636	6.0404	6.9146	6.7086	5.0814	3.5279	2.1988	1.0967	2.1333	3.4630
C11	4.2245	5.0304	5.3296	5.0037	3.9312	2.5642	3.0970	3.1727	2.5626	1.3947		1.4773	4.8700	5.8155	6.2651	5.9477	4.3245	4.2399	3.4551	2.1342	1.0971	2.1976
C12	3.6714	4.2245	4.2098	3.6516	2.5291	1.3918	2.5478	3.1473	3.1474	2.5668	1.4773		4.5577	5.1536	5.1396	4.5301	2.9138	4.1404	4.1607	3.5197	2.1922	1.0991
H13	1.0991	2.1976	3.4630	4.1589	4.1828	3.5184	2.1296	2.6968	3.7976	4.5636	4.8700	4.5577		2.4804	4.2973	5.1144	5.1222	2.7996	4.4877	5.3720	5.8097	5.5210
H14	2.1922	1.0971	2.1333	3.5176	4.2504	4.1238	3.4651	4.7097	5.7332	6.0404	5.8155	5.1536	2.4804		2.4017	4.2914	5.3177	5.0446	6.6298	6.8854	6.5335	5.8097
H15	3.5197	2.1342	1.0967	2.1995	3.4639	4.1255	4.2634	5.7332	6.7771	6.9146	6.2651	5.1396	4.2973	2.4017		2.4827	4.3302	6.1374	7.7815	7.8898	6.8854	5.3720
H16	4.1607	3.4551	2.1988	1.0977	2.1312	3.5226	4.2001	5.4751	6.4977	6.7086	5.9477	4.5301	5.1144	4.2914	2.4827		2.4285	5.8094	7.4465	7.7815	6.6298	4.4877
H17	4.1404	4.2399	3.5279	2.1456	1.0985	2.2369	3.3738	4.2225	4.9387	5.0814	4.3245	2.9138	5.1222	5.3177	4.3302	2.4285		4.6814	5.8094	6.1374	5.0446	2.7996
H18	2.9138	4.3245	5.0814	4.9387	4.2225	3.3738	2.2369	1.0985	2.1456	3.5279	4.2399	4.1404	2.7996	5.0446	6.1374	5.8094	4.6814		2.4285	4.3302	5.3177	5.1222
H19	4.5301	5.9477	6.7086	6.4977	5.4751	4.2001	3.5226	2.1312	1.0977	2.1988	3.4551	4.1607	4.4877	6.6298	7.7815	7.4465	5.8094	2.4285		2.4827	4.2914	5.1144
H20	5.1396	6.2651	6.9146	6.7771	5.7332	4.2634	4.1255	3.4639	2.1995	1.0967	2.1342	3.5197	5.3720	6.8854	7.8898	7.7815	6.1374	4.3302	2.4827		2.4017	4.2973
H21	5.1536	5.8155	6.0404	5.7332	4.7097	3.4651	4.1238	4.2504	3.5176	2.1333	1.0971	2.1922	5.8097	6.5335	6.8854	6.6298	5.0446	5.3177	4.2914	2.4017		2.4804
H22	4.5577	4.8700	4.5636	3.7976	2.6968	2.1296	3.5184	4.1828	4.1589	3.4630	2.1976	1.0991	5.5210	5.8097	5.3720	4.4877	2.7996	5.1222	5.1144	4.2973	2.4804

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.666	C1	C2	H14	115.974
C1	C7	C6	123.038	C1	C7	C8	121.461
C2	C1	C7	126.673	C2	C1	H13	116.306
C2	C3	C4	125.980	C2	C3	H15	117.374
C3	C2	H14	117.269	C3	C4	C5	126.127
C3	C4	H16	116.197	C4	C3	H15	116.326
C4	C5	C6	123.604	C4	C5	H17	118.925
C5	C4	H16	117.672	C5	C6	C7	115.470
C5	C6	C12	121.461	C6	C5	H17	117.462
C6	C7	C8	115.470	C6	C12	C11	126.673
C6	C12	H22	117.020	C7	C1	H13	117.020
C7	C6	C12	123.038	C7	C8	C9	123.604
C7	C8	H18	117.462	C8	C9	C10	126.127
C8	C9	H19	117.672	C9	C8	H18	118.925
C9	C10	C11	125.980	C9	C10	H20	116.326
C10	C9	H19	116.197	C10	C11	C12	126.666
C10	C11	H21	117.269	C11	C10	H20	117.374
C11	C12	H22	116.306	C12	C11	H21	115.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)