CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-460.456011
Energy at 298.15K	-460.465955
HF Energy	-460.456011
Nuclear repulsion energy	614.022159

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3083	2.23
2	A	3200	3068	9.43
3	A	3169	3038	2.38
4	A	3157	3027	0.38
5	A	3139	3009	3.23
6	A	1743	1671	5.51
7	A	1693	1624	1.93
8	A	1651	1583	0.14
9	A	1505	1443	0.00
10	A	1468	1407	1.81
11	A	1449	1390	1.57
12	A	1312	1258	0.33
13	A	1296	1243	0.00
14	A	1221	1171	0.13
15	A	1066	1022	0.44
16	A	1048	1005	1.27
17	A	1038	995	0.31
18	A	967	927	0.40
19	A	954	914	18.89
20	A	917	879	1.76
21	A	852	816	1.24
22	A	803	770	0.18
23	A	738	708	80.41
24	A	682	654	1.58
25	A	580	556	0.02
26	A	447	429	3.40
27	A	387	371	7.35
28	A	350	335	1.73
29	A	280	269	2.02
30	A	127	122	1.36
31	A	77	74	0.11
32	B	3216	3083	26.72
33	B	3200	3068	8.90
34	B	3169	3038	6.44
35	B	3158	3027	10.98
36	B	3139	3009	14.00
37	B	1716	1645	5.26
38	B	1693	1623	30.48
39	B	1607	1541	7.63
40	B	1508	1446	2.96
41	B	1459	1399	3.35
42	B	1378	1321	0.71
43	B	1311	1257	0.47
44	B	1291	1238	1.90
45	B	1136	1089	1.19
46	B	1053	1010	0.55
47	B	1044	1001	0.25
48	B	1036	993	1.37
49	B	977	937	3.85
50	B	938	899	0.67
51	B	903	866	13.63
52	B	827	793	43.40
53	B	756	725	42.14
54	B	667	640	7.52
55	B	606	581	3.13
56	B	580	556	15.13
57	B	424	407	1.97
58	B	369	353	2.30
59	B	278	266	0.25
60	B	160	153	1.71

Unscaled Zero Point Vibrational Energy (zpe) 40063.3 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 38408.7 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 M06-2X/3-21G

A	B	C
0.06509	0.02530	0.02083

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.989	-0.258
C2	1.070	2.266	-0.789
C3	-0.065	2.926	-0.471
C4	-1.070	2.486	0.487
C5	-1.352	1.218	0.832
C6	-0.742	0.017	0.206
C7	0.742	-0.017	0.206
C8	1.352	-1.218	0.832
C9	1.070	-2.486	0.487
C10	0.065	-2.926	-0.471
C11	-1.070	-2.266	-0.789
C12	-1.515	-0.989	-0.258
H13	2.591	0.831	-0.249
H14	1.775	2.765	-1.449
H15	-0.214	3.916	-0.893
H16	-1.642	3.279	0.962
H17	-2.108	1.032	1.590
H18	2.108	-1.032	1.590
H19	1.642	-3.279	0.962
H20	0.214	-3.916	-0.893
H21	-1.775	-2.765	-1.449
H22	-2.591	-0.831	-0.249

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		1.4531	2.5086	3.0785	3.0750	2.5003	1.3501	2.4661	3.5810	4.1794	4.1901	3.6175	1.0879	2.1549	3.4582	4.0867	4.0674	2.8021	4.4404	5.1134	5.1315	4.4906
C2	1.4531		1.3512	2.5015	3.0971	3.0548	2.5118	3.8526	4.9202	5.2975	5.0121	4.1901	2.1598	1.0870	2.0931	3.3841	4.1580	4.1973	5.8430	6.2416	5.8175	4.8255
C3	2.5086	1.3512		1.4561	2.5036	3.0619	3.1254	4.5685	5.6116	5.8526	5.2975	4.1794	3.3903	2.0904	1.0865	2.1602	3.4653	4.9636	6.5929	6.8599	6.0221	4.5318
C4	3.0785	2.5015	1.4561		1.3440	2.5063	3.1029	4.4386	5.4128	5.6116	4.9202	3.5810	4.0848	3.4527	2.1635	1.0875	2.0998	4.8680	6.3888	6.6732	5.6408	3.7220
C5	3.0750	3.0971	2.5036	1.3440		1.4851	2.5102	3.6387	4.4386	4.5685	3.8526	2.4661	4.1064	4.1682	3.3981	2.0857	1.0875	4.1964	5.4039	5.6371	4.6093	2.6267
C6	2.5003	3.0548	3.0619	2.5063	1.4851		1.4846	2.5102	3.1029	3.1254	2.5118	1.3501	3.4610	4.0776	4.0847	3.4674	2.1943	3.3383	4.1379	4.1936	3.3979	2.0841
C7	1.3501	2.5118	3.1254	3.1029	2.5102	1.4846		1.4851	2.5063	3.0619	3.0548	2.5003	2.0841	3.3979	4.1936	4.1379	3.3383	2.1943	3.4674	4.0847	4.0776	3.4610
C8	2.4661	3.8526	4.5685	4.4386	3.6387	2.5102	1.4851		1.3440	2.5036	3.0971	3.0750	2.6267	4.6093	5.6371	5.4039	4.1964	1.0875	2.0857	3.3981	4.1682	4.1064
C9	3.5810	4.9202	5.6116	5.4128	4.4386	3.1029	2.5063	1.3440		1.4561	2.5015	3.0785	3.7220	5.6408	6.6732	6.3888	4.8680	2.0998	1.0875	2.1635	3.4527	4.0848
C10	4.1794	5.2975	5.8526	5.6116	4.5685	3.1254	3.0619	2.5036	1.4561		1.3512	2.5086	4.5318	6.0221	6.8599	6.5929	4.9636	3.4653	2.1602	1.0865	2.0904	3.3903
C11	4.1901	5.0121	5.2975	4.9202	3.8526	2.5118	3.0548	3.0971	2.5015	1.3512		1.4531	4.8255	5.8175	6.2416	5.8430	4.1973	4.1580	3.3841	2.0931	1.0870	2.1598
C12	3.6175	4.1901	4.1794	3.5810	2.4661	1.3501	2.5003	3.0750	3.0785	2.5086	1.4531		4.4906	5.1315	5.1134	4.4404	2.8021	4.0674	4.0867	3.4582	2.1549	1.0879
H13	1.0879	2.1598	3.3903	4.0848	4.1064	3.4610	2.0841	2.6267	3.7220	4.5318	4.8255	4.4906		2.4186	4.2190	5.0382	5.0506	2.6620	4.3881	5.3471	5.7820	5.4418
H14	2.1549	1.0870	2.0904	3.4527	4.1682	4.0776	3.3979	4.6093	5.6408	6.0221	5.8175	5.1315	2.4186		2.3641	4.2141	5.2272	4.8755	6.5088	6.8833	6.5716	5.7820
H15	3.4582	2.0931	1.0865	2.1635	3.3981	4.0847	4.1936	5.6371	6.6732	6.8599	6.2416	5.1134	4.2190	2.3641		2.4265	4.2509	6.0034	7.6583	7.8430	6.8833	5.3471
H16	4.0867	3.3841	2.1602	1.0875	2.0857	3.4674	4.1379	5.4039	6.3888	6.5929	5.8430	4.4404	5.0382	4.2141	2.4265		2.3790	5.7487	7.3345	7.6583	6.5088	4.3881
H17	4.0674	4.1580	3.4653	2.0998	1.0875	2.1943	3.3383	4.1964	4.8680	4.9636	4.1973	2.8021	5.0506	5.2272	4.2509	2.3790		4.6949	5.7487	6.0034	4.8755	2.6620
H18	2.8021	4.1973	4.9636	4.8680	4.1964	3.3383	2.1943	1.0875	2.0998	3.4653	4.1580	4.0674	2.6620	4.8755	6.0034	5.7487	4.6949		2.3790	4.2509	5.2272	5.0506
H19	4.4404	5.8430	6.5929	6.3888	5.4039	4.1379	3.4674	2.0857	1.0875	2.1602	3.3841	4.0867	4.3881	6.5088	7.6583	7.3345	5.7487	2.3790		2.4265	4.2141	5.0382
H20	5.1134	6.2416	6.8599	6.6732	5.6371	4.1936	4.0847	3.3981	2.1635	1.0865	2.0931	3.4582	5.3471	6.8833	7.8430	7.6583	6.0034	4.2509	2.4265		2.3641	4.2190
H21	5.1315	5.8175	6.0221	5.6408	4.6093	3.3979	4.0776	4.1682	3.4527	2.0904	1.0870	2.1549	5.7820	6.5716	6.8833	6.5088	4.8755	5.2272	4.2141	2.3641		2.4186
H22	4.4906	4.8255	4.5318	3.7220	2.6267	2.0841	3.4610	4.1064	4.0848	3.3903	2.1598	1.0879	5.4418	5.7820	5.3471	4.3881	2.6620	5.0506	5.0382	4.2190	2.4186

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.868	C1	C2	H14	115.310
C1	C7	C6	123.708	C1	C7	C8	120.802
C2	C1	C7	127.250	C2	C1	H13	115.671
C2	C3	C4	125.979	C2	C3	H15	117.926
C3	C2	H14	117.626	C3	C4	C5	126.748
C3	C4	H16	115.502	C4	C3	H15	115.862
C4	C5	C6	124.659	C4	C5	H17	119.068
C5	C4	H16	117.751	C5	C6	C7	115.399
C5	C6	C12	120.802	C6	C5	H17	116.217
C6	C7	C8	115.399	C6	C12	C11	127.250
C6	C12	H22	117.073	C7	C1	H13	117.073
C7	C6	C12	123.708	C7	C8	C9	124.659
C7	C8	H18	116.217	C8	C9	C10	126.748
C8	C9	H19	117.751	C9	C8	H18	119.068
C9	C10	C11	125.979	C9	C10	H20	115.862
C10	C9	H19	115.502	C10	C11	C12	126.868
C10	C11	H21	117.626	C11	C10	H20	117.926
C11	C12	H22	115.671	C12	C11	H21	115.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.203
3	C	-0.216
4	C	-0.200
5	C	-0.187
6	C	-0.065
7	C	-0.065
8	C	-0.187
9	C	-0.200
10	C	-0.216
11	C	-0.203
12	C	-0.187
13	H	0.205
14	H	0.211
15	H	0.210
16	H	0.213
17	H	0.219
18	H	0.219
19	H	0.213
20	H	0.210
21	H	0.211
22	H	0.205

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	0.403	0.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.597	-1.105	0.000
y	-1.105	-62.020	0.000
z	0.000	0.000	-72.340

Traceless
	x	y	z
x	2.583	-1.105	0.000
y	-1.105	6.449	0.000
z	0.000	0.000	-9.032

Polar
3z²-r²	-18.064
x²-y²	-2.577
xy	-1.105
xz	0.000
yz	0.000

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

	x	y	z
x	16.369	-0.313	0.000
y	-0.313	25.101	0.000
z	0.000	0.000	9.108

<r²> (average value of r²) Å²

<r²>	533.518
(<r²>)^1/2	23.098

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: M06-2X/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: M06-2X/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)