CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-463.113614
Energy at 298.15K	-463.123478
HF Energy	-463.113614
Nuclear repulsion energy	614.364838

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3192	3.87
2	A	3170	3170	12.77
3	A	3165	3165	0.84
4	A	3150	3150	1.57
5	A	3149	3149	0.00
6	A	1744	1744	4.89
7	A	1692	1692	2.55
8	A	1655	1655	0.06
9	A	1484	1484	0.00
10	A	1443	1443	0.31
11	A	1415	1415	1.80
12	A	1270	1270	0.00
13	A	1254	1254	0.10
14	A	1216	1216	0.33
15	A	1067	1067	0.97
16	A	1020	1020	0.32
17	A	1011	1011	0.63
18	A	968	968	0.40
19	A	926	926	15.22
20	A	893	893	1.40
21	A	836	836	3.02
22	A	786	786	0.12
23	A	726	726	71.13
24	A	676	676	3.00
25	A	578	578	0.04
26	A	436	436	4.83
27	A	382	382	7.01
28	A	349	349	0.60
29	A	287	287	1.99
30	A	130	130	1.27
31	A	75	75	0.01
32	B	3192	3192	36.12
33	B	3170	3170	20.25
34	B	3164	3164	10.23
35	B	3151	3151	5.14
36	B	3148	3148	12.64
37	B	1712	1712	18.38
38	B	1691	1691	27.14
39	B	1614	1614	8.50
40	B	1481	1481	2.00
41	B	1413	1413	3.19
42	B	1338	1338	0.85
43	B	1264	1264	1.89
44	B	1250	1250	1.48
45	B	1138	1138	1.42
46	B	1047	1047	1.82
47	B	1018	1018	0.00
48	B	1008	1008	1.77
49	B	953	953	2.52
50	B	935	935	1.38
51	B	878	878	12.48
52	B	814	814	46.01
53	B	754	754	26.43
54	B	663	663	13.25
55	B	601	601	5.22
56	B	579	579	14.46
57	B	415	415	1.55
58	B	360	360	2.19
59	B	280	280	0.34
60	B	161	161	1.79

Unscaled Zero Point Vibrational Energy (zpe) 39668.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39668.3 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 M06-2X/6-311G**

A	B	C
0.06578	0.02526	0.02055

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	1.007	-0.237
C2	1.086	2.294	-0.745
C3	-0.054	2.948	-0.447
C4	-1.086	2.486	0.461
C5	-1.373	1.214	0.780
C6	-0.739	0.013	0.194
C7	0.739	-0.013	0.194
C8	1.373	-1.214	0.780
C9	1.086	-2.486	0.461
C10	0.054	-2.948	-0.447
C11	-1.086	-2.294	-0.745
C12	-1.511	-1.007	-0.237
H13	2.585	0.839	-0.223
H14	1.810	2.812	-1.368
H15	-0.183	3.948	-0.849
H16	-1.697	3.261	0.916
H17	-2.167	1.030	1.497
H18	2.167	-1.030	1.497
H19	1.697	-3.261	0.916
H20	0.183	-3.948	-0.849
H21	-1.810	-2.812	-1.368
H22	-2.585	-0.839	-0.223

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		1.4474	2.5021	3.0689	3.0643	2.4971	1.3498	2.4468	3.5872	4.2202	4.2311	3.6314	1.0873	2.1510	3.4482	4.0860	4.0664	2.7548	4.4248	5.1664	5.1858	4.4926
C2	1.4474		1.3483	2.4926	3.0885	3.0688	2.5152	3.8361	4.9298	5.3511	5.0766	4.2311	2.1528	1.0858	2.0872	3.3825	4.1491	4.1531	5.8300	6.3080	5.9033	4.8547
C3	2.5021	1.3483		1.4504	2.4999	3.0812	3.1320	4.5679	5.6261	5.8972	5.3511	4.2202	3.3856	2.0833	1.0852	2.1575	3.4534	4.9540	6.5935	6.9118	6.0918	4.5605
C4	3.0689	2.4926	1.4504		1.3419	2.5112	3.1062	4.4540	5.4257	5.6261	4.9298	3.5872	4.0813	3.4406	2.1611	1.0864	2.0886	4.9012	6.4012	6.6873	5.6512	3.7107
C5	3.0643	3.0885	2.4999	1.3419		1.4788	2.5117	3.6651	4.4540	4.5679	3.8361	2.4468	4.0998	4.1584	3.3973	2.0765	1.0866	4.2523	5.4281	5.6319	4.5842	2.5869
C6	2.4971	3.0688	3.0812	2.5112	1.4788		1.4784	2.5117	3.1062	3.1320	2.5152	1.3498	3.4504	4.0952	4.1085	3.4620	2.1847	3.3517	4.1440	4.1985	3.4012	2.0754
C7	1.3498	2.5152	3.1320	3.1062	2.5117	1.4784		1.4788	2.5112	3.0812	3.0688	2.4971	2.0754	3.4012	4.1985	4.1440	3.3517	2.1847	3.4620	4.1085	4.0952	3.4504
C8	2.4468	3.8361	4.5679	4.4540	3.6651	2.5117	1.4788		1.3419	2.4999	3.0885	3.0643	2.5869	4.5842	5.6319	5.4281	4.2523	1.0866	2.0765	3.3973	4.1584	4.0998
C9	3.5872	4.9298	5.6261	5.4257	4.4540	3.1062	2.5112	1.3419		1.4504	2.4926	3.0689	3.7107	5.6512	6.6873	6.4012	4.9012	2.0886	1.0864	2.1611	3.4406	4.0813
C10	4.2202	5.3511	5.8972	5.6261	4.5679	3.1320	3.0812	2.4999	1.4504		1.3483	2.5021	4.5605	6.0918	6.9118	6.5935	4.9540	3.4534	2.1575	1.0852	2.0833	3.3856
C11	4.2311	5.0766	5.3511	4.9298	3.8361	2.5152	3.0688	3.0885	2.4926	1.3483		1.4474	4.8547	5.9033	6.3080	5.8300	4.1531	4.1491	3.3825	2.0872	1.0858	2.1528
C12	3.6314	4.2311	4.2202	3.5872	2.4468	1.3498	2.4971	3.0643	3.0689	2.5021	1.4474		4.4926	5.1858	5.1664	4.4248	2.7548	4.0664	4.0860	3.4482	2.1510	1.0873
H13	1.0873	2.1528	3.3856	4.0813	4.0998	3.4504	2.0754	2.5869	3.7107	4.5605	4.8547	4.4926		2.4091	4.2089	5.0492	5.0577	2.5748	4.3470	5.3925	5.8271	5.4354
H14	2.1510	1.0858	2.0833	3.4406	4.1584	4.0952	3.4012	4.5842	5.6512	6.0918	5.9033	5.1858	2.4091		2.3512	4.2087	5.2156	4.8063	6.4892	6.9725	6.6883	5.8271
H15	3.4482	2.0872	1.0852	2.1611	3.3973	4.1085	4.1985	5.6319	6.6873	6.9118	6.3080	5.1664	4.2089	2.3512		2.4251	4.2378	5.9840	7.6559	7.9043	6.9725	5.3925
H16	4.0860	3.3825	2.1575	1.0864	2.0765	3.4620	4.1440	5.4281	6.4012	6.5935	5.8300	4.4248	5.0492	4.2087	2.4251		2.3527	5.8033	7.3515	7.6559	6.4892	4.3470
H17	4.0664	4.1491	3.4534	2.0886	1.0866	2.1847	3.3517	4.2523	4.9012	4.9540	4.1531	2.7548	5.0577	5.2156	4.2378	2.3527		4.7991	5.8033	5.9840	4.8063	2.5748
H18	2.7548	4.1531	4.9540	4.9012	4.2523	3.3517	2.1847	1.0866	2.0886	3.4534	4.1491	4.0664	2.5748	4.8063	5.9840	5.8033	4.7991		2.3527	4.2378	5.2156	5.0577
H19	4.4248	5.8300	6.5935	6.4012	5.4281	4.1440	3.4620	2.0765	1.0864	2.1575	3.3825	4.0860	4.3470	6.4892	7.6559	7.3515	5.8033	2.3527		2.4251	4.2087	5.0492
H20	5.1664	6.3080	6.9118	6.6873	5.6319	4.1985	4.1085	3.3973	2.1611	1.0852	2.0872	3.4482	5.3925	6.9725	7.9043	7.6559	5.9840	4.2378	2.4251		2.3512	4.2089
H21	5.1858	5.9033	6.0918	5.6512	4.5842	3.4012	4.0952	4.1584	3.4406	2.0833	1.0858	2.1510	5.8271	6.6883	6.9725	6.4892	4.8063	5.2156	4.2087	2.3512		2.4091
H22	4.4926	4.8547	4.5605	3.7107	2.5869	2.0754	3.4504	4.0998	4.0813	3.3856	2.1528	1.0873	5.4354	5.8271	5.3925	4.3470	2.5748	5.0577	5.0492	4.2089	2.4091

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.987	C1	C2	H14	115.496
C1	C7	C6	123.925	C1	C7	C8	119.697
C2	C1	C7	128.072	C2	C1	H13	115.554
C2	C3	C4	125.867	C2	C3	H15	117.720
C3	C2	H14	117.313	C3	C4	C5	127.054
C3	C4	H16	115.781	C4	C3	H15	116.186
C4	C5	C6	125.747	C4	C5	H17	118.268
C5	C4	H16	117.159	C5	C6	C7	116.281
C5	C6	C12	119.697	C6	C5	H17	115.929
C6	C7	C8	116.281	C6	C12	C11	128.072
C6	C12	H22	116.359	C7	C1	H13	116.359
C7	C6	C12	123.925	C7	C8	C9	125.747
C7	C8	H18	115.929	C8	C9	C10	127.054
C8	C9	H19	117.159	C9	C8	H18	118.268
C9	C10	C11	125.867	C9	C10	H20	116.186
C10	C9	H19	115.781	C10	C11	C12	126.987
C10	C11	H21	117.313	C11	C10	H20	117.720
C11	C12	H22	115.554	C12	C11	H21	115.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.114
3	C	-0.148
4	C	-0.106
5	C	-0.130
6	C	-0.046
7	C	-0.046
8	C	-0.130
9	C	-0.106
10	C	-0.148
11	C	-0.114
12	C	-0.124
13	H	0.126
14	H	0.131
15	H	0.131
16	H	0.133
17	H	0.147
18	H	0.147
19	H	0.133
20	H	0.131
21	H	0.131
22	H	0.126

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	0.244	0.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.710	-1.028	0.000
y	-1.028	-62.614	0.000
z	0.000	0.000	-72.797

Traceless
	x	y	z
x	2.995	-1.028	0.000
y	-1.028	6.139	0.000
z	0.000	0.000	-9.134

Polar
3z²-r²	-18.269
x²-y²	-2.096
xy	-1.028
xz	0.000
yz	0.000

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

	x	y	z
x	18.731	-0.028	0.000
y	-0.028	28.167	0.000
z	0.000	0.000	11.388

<r²> (average value of r²) Å²

<r²>	536.442
(<r²>)^1/2	23.161

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: M06-2X/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: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)