CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-461.019327
Energy at 298.15K	-461.028776
HF Energy	-460.001264
Nuclear repulsion energy	602.628473

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3058	3.89
2	A	3158	3041	54.12
3	A	3143	3027	2.14
4	A	3128	3013	0.65
5	A	3126	3011	0.90
6	A	1648	1587	5.24
7	A	1602	1543	1.01
8	A	1583	1525	0.03
9	A	1462	1408	0.01
10	A	1433	1380	0.67
11	A	1415	1363	2.08
12	A	1273	1226	0.01
13	A	1258	1211	0.00
14	A	1195	1151	0.16
15	A	1044	1005	1.42
16	A	948	913	1.19
17	A	915	881	0.33
18	A	898	865	4.19
19	A	885	852	0.79
20	A	863	831	16.75
21	A	822	792	0.01
22	A	766	738	0.00
23	A	708	682	88.68
24	A	653	629	1.13
25	A	549	529	0.28
26	A	428	412	3.60
27	A	378	364	8.30
28	A	338	326	0.60
29	A	278	268	2.36
30	A	128	123	1.49
31	A	81	78	0.23
32	B	3174	3056	120.89
33	B	3159	3042	69.87
34	B	3143	3027	14.97
35	B	3130	3014	7.65
36	B	3126	3010	9.94
37	B	1618	1558	15.72
38	B	1601	1542	6.42
39	B	1539	1482	2.20
40	B	1467	1413	1.45
41	B	1416	1363	2.97
42	B	1329	1280	1.30
43	B	1270	1223	0.48
44	B	1246	1200	1.91
45	B	1123	1081	1.05
46	B	1020	982	4.08
47	B	931	897	0.99
48	B	921	887	2.74
49	B	902	869	0.25
50	B	886	853	0.36
51	B	833	803	10.05
52	B	780	751	47.25
53	B	734	707	53.47
54	B	647	623	14.98
55	B	578	556	6.86
56	B	562	541	12.36
57	B	406	391	2.13
58	B	354	341	3.36
59	B	276	266	0.29
60	B	156	150	1.74

Unscaled Zero Point Vibrational Energy (zpe) 38800.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 37368.9 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/LANL2DZ

A	B	C
0.06253	0.02437	0.02016

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.543	1.005	-0.272
C2	1.087	2.293	-0.820
C3	-0.079	2.976	-0.487
C4	-1.087	2.541	0.499
C5	-1.372	1.237	0.864
C6	-0.752	0.023	0.227
C7	0.752	-0.023	0.227
C8	1.372	-1.237	0.864
C9	1.087	-2.541	0.499
C10	0.079	-2.976	-0.487
C11	-1.087	-2.293	-0.820
C12	-1.543	-1.005	-0.272
H13	2.629	0.836	-0.272
H14	1.784	2.796	-1.504
H15	-0.227	3.969	-0.930
H16	-1.659	3.340	0.989
H17	-2.117	1.062	1.652
H18	2.117	-1.062	1.652
H19	1.659	-3.340	0.989
H20	0.227	-3.969	-0.930
H21	-1.784	-2.796	-1.504
H22	-2.629	-0.836	-0.272

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		1.4727	2.5617	3.1421	3.1374	2.5455	1.3903	2.5187	3.6569	4.2470	4.2539	3.6829	1.0990	2.1869	3.5147	4.1595	4.1359	2.8812	4.5254	5.1869	5.1989	4.5604
C2	1.4727		1.3911	2.5549	3.1621	3.1034	2.5645	3.9215	5.0109	5.3753	5.0760	4.2539	2.1915	1.0978	2.1321	3.4512	4.2303	4.2927	5.9442	6.3223	5.8830	4.8891
C3	2.5617	1.3911		1.4762	2.5541	3.1115	3.1931	4.6557	5.7241	5.9540	5.3753	4.2470	3.4580	2.1291	1.0973	2.1935	3.5210	5.0695	6.7148	6.9658	6.1037	4.5916
C4	3.1421	2.5549	1.4762		1.3838	2.5541	3.1670	4.5220	5.5269	5.7241	5.0109	3.6569	4.1607	3.5095	2.1959	1.0984	2.1397	4.9572	6.5087	6.7931	5.7425	3.7915
C5	3.1374	3.1621	2.5541	1.3838		1.5040	2.5502	3.6942	4.5220	4.6557	3.9215	2.5187	4.1787	4.2420	3.4634	2.1263	1.0987	4.2520	5.4908	5.7335	4.6943	2.6771
C6	2.5455	3.1034	3.1115	2.5541	1.5040		1.5043	2.5502	3.1670	3.1931	2.5645	1.3903	3.5129	4.1366	4.1452	3.5218	2.2299	3.3822	4.2078	4.2704	3.4654	2.1243
C7	1.3903	2.5645	3.1931	3.1670	2.5502	1.5043		1.5040	2.5541	3.1115	3.1034	2.5455	2.1243	3.4654	4.2704	4.2078	3.3822	2.2299	3.5218	4.1452	4.1366	3.5129
C8	2.5187	3.9215	4.6557	4.5220	3.6942	2.5502	1.5040		1.3838	2.5541	3.1621	3.1374	2.6771	4.6943	5.7335	5.4908	4.2520	1.0987	2.1263	3.4634	4.2420	4.1787
C9	3.6569	5.0109	5.7241	5.5269	4.5220	3.1670	2.5541	1.3838		1.4762	2.5549	3.1421	3.7915	5.7425	6.7931	6.5087	4.9572	2.1397	1.0984	2.1959	3.5095	4.1607
C10	4.2470	5.3753	5.9540	5.7241	4.6557	3.1931	3.1115	2.5541	1.4762		1.3911	2.5617	4.5916	6.1037	6.9658	6.7148	5.0695	3.5210	2.1935	1.0973	2.1291	3.4580
C11	4.2539	5.0760	5.3753	5.0109	3.9215	2.5645	3.1034	3.1621	2.5549	1.3911		1.4727	4.8891	5.8830	6.3223	5.9442	4.2927	4.2303	3.4512	2.1321	1.0978	2.1915
C12	3.6829	4.2539	4.2470	3.6569	2.5187	1.3903	2.5455	3.1374	3.1421	2.5617	1.4727		4.5604	5.1989	5.1869	4.5254	2.8812	4.1359	4.1595	3.5147	2.1869	1.0990
H13	1.0990	2.1915	3.4580	4.1607	4.1787	3.5129	2.1243	2.6771	3.7915	4.5916	4.8891	4.5604		2.4643	4.2902	5.1237	5.1267	2.7504	4.4686	5.4123	5.8464	5.5178
H14	2.1869	1.0978	2.1291	3.5095	4.2420	4.1366	3.4654	4.6943	5.7425	6.1037	5.8830	5.1989	2.4643		2.3973	4.2854	5.3087	4.9948	6.6240	6.9656	6.6329	5.8464
H15	3.5147	2.1321	1.0973	2.1959	3.4634	4.1452	4.2704	5.7335	6.7931	6.9658	6.3223	5.1869	4.2902	2.3973		2.4762	4.3235	6.1211	7.7885	7.9512	6.9656	5.4123
H16	4.1595	3.4512	2.1935	1.0984	2.1263	3.5218	4.2078	5.4908	6.5087	6.7148	5.9442	4.5254	5.1237	4.2854	2.4762		2.4164	5.8374	7.4586	7.7885	6.6240	4.4686
H17	4.1359	4.2303	3.5210	2.1397	1.0987	2.2299	3.3822	4.2520	4.9572	5.0695	4.2927	2.8812	5.1267	5.3087	4.3235	2.4164		4.7373	5.8374	6.1211	4.9948	2.7504
H18	2.8812	4.2927	5.0695	4.9572	4.2520	3.3822	2.2299	1.0987	2.1397	3.5210	4.2303	4.1359	2.7504	4.9948	6.1211	5.8374	4.7373		2.4164	4.3235	5.3087	5.1267
H19	4.5254	5.9442	6.7148	6.5087	5.4908	4.2078	3.5218	2.1263	1.0984	2.1935	3.4512	4.1595	4.4686	6.6240	7.7885	7.4586	5.8374	2.4164		2.4762	4.2854	5.1237
H20	5.1869	6.3223	6.9658	6.7931	5.7335	4.2704	4.1452	3.4634	2.1959	1.0973	2.1321	3.5147	5.4123	6.9656	7.9512	7.7885	6.1211	4.3235	2.4762		2.3973	4.2902
H21	5.1989	5.8830	6.1037	5.7425	4.6943	3.4654	4.1366	4.2420	3.5095	2.1291	1.0978	2.1869	5.8464	6.6329	6.9656	6.6240	4.9948	5.3087	4.2854	2.3973		2.4643
H22	4.5604	4.8891	4.5916	3.7915	2.6771	2.1243	3.5129	4.1787	4.1607	3.4580	2.1915	1.0990	5.5178	5.8464	5.4123	4.4686	2.7504	5.1267	5.1237	4.2902	2.4643

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.867	C1	C2	H14	115.824
C1	C7	C6	123.094	C1	C7	C8	120.920
C2	C1	C7	127.183	C2	C1	H13	116.132
C2	C3	C4	125.982	C2	C3	H15	117.434
C3	C2	H14	117.131	C3	C4	C5	126.489
C3	C4	H16	116.085	C4	C3	H15	116.364
C4	C5	C6	124.310	C4	C5	H17	118.618
C5	C4	H16	117.425	C5	C6	C7	115.930
C5	C6	C12	120.920	C6	C5	H17	117.053
C6	C7	C8	115.930	C6	C12	C11	127.183
C6	C12	H22	116.680	C7	C1	H13	116.680
C7	C6	C12	123.094	C7	C8	C9	124.310
C7	C8	H18	117.053	C8	C9	C10	126.489
C8	C9	H19	117.425	C9	C8	H18	118.618
C9	C10	C11	125.982	C9	C10	H20	116.364
C10	C9	H19	116.085	C10	C11	C12	126.867
C10	C11	H21	117.131	C11	C10	H20	117.434
C11	C12	H22	116.132	C12	C11	H21	115.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)