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	-463.100259
Energy at 298.15K	-463.110081
HF Energy	-463.100259
Nuclear repulsion energy	614.239960

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	3199	3199	4.48
2	A	3177	3177	16.86
3	A	3171	3171	1.40
4	A	3156	3156	1.31
5	A	3155	3155	0.33
6	A	1748	1748	4.73
7	A	1695	1695	2.55
8	A	1658	1658	0.07
9	A	1491	1491	0.01
10	A	1451	1451	0.31
11	A	1423	1423	1.82
12	A	1277	1277	0.00
13	A	1263	1263	0.11
14	A	1222	1222	0.33
15	A	1068	1068	0.96
16	A	1014	1014	0.43
17	A	1006	1006	0.61
18	A	969	969	0.41
19	A	925	925	16.09
20	A	895	895	1.05
21	A	835	835	2.95
22	A	785	785	0.03
23	A	724	724	74.54
24	A	677	677	3.10
25	A	577	577	0.02
26	A	436	436	4.71
27	A	382	382	7.60
28	A	349	349	0.67
29	A	287	287	2.08
30	A	130	130	1.35
31	A	75	75	0.01
32	B	3198	3198	48.68
33	B	3177	3177	27.74
34	B	3170	3170	14.24
35	B	3157	3157	1.97
36	B	3154	3154	18.25
37	B	1715	1715	15.32
38	B	1695	1695	29.13
39	B	1615	1615	8.00
40	B	1490	1490	1.80
41	B	1422	1422	3.03
42	B	1347	1347	0.73
43	B	1273	1273	2.04
44	B	1257	1257	1.50
45	B	1141	1141	1.37
46	B	1049	1049	1.71
47	B	1012	1012	0.00
48	B	1002	1002	1.67
49	B	953	953	2.39
50	B	934	934	1.31
51	B	879	879	13.02
52	B	811	811	47.76
53	B	753	753	27.19
54	B	663	663	13.99
55	B	600	600	5.30
56	B	580	580	14.72
57	B	416	416	1.64
58	B	360	360	2.34
59	B	281	281	0.36
60	B	161	161	1.88

Unscaled Zero Point Vibrational Energy (zpe) 39740.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39740.7 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/6-311G*

A	B	C
0.06578	0.02524	0.02053

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	1.515	1.121	-0.097
C2	1.212	2.524	-0.322
C3	0.037	3.154	-0.186
C4	-1.212	2.527	0.210
C5	-1.514	1.224	0.321
C6	-0.741	-0.015	0.070
C7	0.741	0.015	0.070
C8	1.514	-1.224	0.321
C9	1.212	-2.527	0.210
C10	-0.037	-3.154	-0.186
C11	-1.212	-2.524	-0.322
C12	-1.515	-1.121	-0.097
H13	2.585	0.934	-0.081
H14	2.076	3.124	-0.592
H15	0.003	4.226	-0.352
H16	-2.022	3.219	0.426
H17	-2.537	1.015	0.621
H18	2.537	-1.015	0.621
H19	2.022	-3.219	0.426
H20	-0.003	-4.226	-0.352
H21	-2.076	-3.124	-0.592
H22	-2.585	-0.934	-0.081

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		1.4526	2.5148	3.0836	3.0590	2.5313	1.3596	2.3822	3.6735	4.5486	4.5574	3.7687	1.0865	2.1388	3.4629	4.1453	4.1163	2.4743	4.4005	5.5639	5.5824	4.5860
C2	1.4526		1.3402	2.4823	3.0876	3.2274	2.5821	3.8147	5.0789	5.8150	5.5994	4.5574	2.1140	1.0864	2.0883	3.3918	4.1502	3.8944	5.8474	6.8582	6.5412	5.1414
C3	2.5148	1.3402		1.4530	2.5272	3.2735	3.2267	4.6482	5.8149	6.3082	5.8150	4.5486	3.3806	2.0793	1.0853	2.1495	3.4431	4.9274	6.7027	7.3818	6.6369	4.8580
C4	3.0836	2.4823	1.4530		1.3419	2.5896	3.1850	4.6386	5.6057	5.8149	5.0789	3.6735	4.1280	3.4373	2.1630	1.0866	2.0522	5.1740	6.5972	6.8835	5.7733	3.7351
C5	3.0590	3.0876	2.5272	1.3419		1.4822	2.5707	3.8937	4.6386	4.6482	3.8147	2.3822	4.1286	4.1633	3.4298	2.0609	1.0868	4.6381	5.6792	5.6957	4.4790	2.4431
C6	2.5313	3.2274	3.2735	2.5896	1.4822		1.4825	2.5707	3.1850	3.2267	2.5821	1.3596	3.4623	4.2702	4.3268	3.4968	2.1425	3.4711	4.2454	4.2956	3.4478	2.0657
C7	1.3596	2.5821	3.2267	3.1850	2.5707	1.4825		1.4822	2.5896	3.2735	3.2274	2.5313	2.0657	3.4478	4.2956	4.2454	3.4711	2.1425	3.4968	4.3268	4.2702	3.4623
C8	2.3822	3.8147	4.6482	4.6386	3.8937	2.5707	1.4822		1.3419	2.5272	3.0876	3.0590	2.4431	4.4790	5.6957	5.6792	4.6381	1.0868	2.0609	3.4298	4.1633	4.1286
C9	3.6735	5.0789	5.8149	5.6057	4.6386	3.1850	2.5896	1.3419		1.4530	2.4823	3.0836	3.7351	5.7733	6.8835	6.5972	5.1740	2.0522	1.0866	2.1630	3.4373	4.1280
C10	4.5486	5.8150	6.3082	5.8149	4.6482	3.2267	3.2735	2.5272	1.4530		1.3402	2.5148	4.8580	6.6369	7.3818	6.7027	4.9274	3.4431	2.1495	1.0853	2.0793	3.3806
C11	4.5574	5.5994	5.8150	5.0789	3.8147	2.5821	3.2274	3.0876	2.4823	1.3402		1.4526	5.1414	6.5412	6.8582	5.8474	3.8944	4.1502	3.3918	2.0883	1.0864	2.1140
C12	3.7687	4.5574	4.5486	3.6735	2.3822	1.3596	2.5313	3.0590	3.0836	2.5148	1.4526		4.5860	5.5824	5.5639	4.4005	2.4743	4.1163	4.1453	3.4629	2.1388	1.0865
H13	1.0865	2.1140	3.3806	4.1280	4.1286	3.4623	2.0657	2.4431	3.7351	4.8580	5.1414	4.5860		2.3057	4.1922	5.1672	5.1705	2.0722	4.2217	5.7793	6.2018	5.4972
H14	2.1388	1.0864	2.0793	3.4373	4.1633	4.2702	3.4478	4.4790	5.7733	6.6369	6.5412	5.5824	2.3057		2.3601	4.2241	5.2160	4.3378	6.4246	7.6426	7.5028	6.2018
H15	3.4629	2.0883	1.0853	2.1630	3.4298	4.3268	4.2956	5.6957	6.8835	7.3818	6.8582	5.5639	4.1922	2.3601		2.3918	4.2084	5.9020	7.7528	8.4520	7.6426	5.7793
H16	4.1453	3.3918	2.1495	1.0866	2.0609	3.4968	4.2454	5.6792	6.5972	6.7027	5.8474	4.4005	5.1672	4.2241	2.3918		2.2718	6.2246	7.6024	7.7528	6.4246	4.2217
H17	4.1163	4.1502	3.4431	2.0522	1.0868	2.1425	3.4711	4.6381	5.1740	4.9274	3.8944	2.4743	5.1705	5.2160	4.2084	2.2718		5.4649	6.2246	5.9020	4.3378	2.0722
H18	2.4743	3.8944	4.9274	5.1740	4.6381	3.4711	2.1425	1.0868	2.0522	3.4431	4.1502	4.1163	2.0722	4.3378	5.9020	6.2246	5.4649		2.2718	4.2084	5.2160	5.1705
H19	4.4005	5.8474	6.7027	6.5972	5.6792	4.2454	3.4968	2.0609	1.0866	2.1495	3.3918	4.1453	4.2217	6.4246	7.7528	7.6024	6.2246	2.2718		2.3918	4.2241	5.1672
H20	5.5639	6.8582	7.3818	6.8835	5.6957	4.2956	4.3268	3.4298	2.1630	1.0853	2.0883	3.4629	5.7793	7.6426	8.4520	7.7528	5.9020	4.2084	2.3918		2.3601	4.1922
H21	5.5824	6.5412	6.6369	5.7733	4.4790	3.4478	4.2702	4.1633	3.4373	2.0793	1.0864	2.1388	6.2018	7.5028	7.6426	6.4246	4.3378	5.2160	4.2241	2.3601		2.3057
H22	4.5860	5.1414	4.8580	3.7351	2.4431	2.0657	3.4623	4.1286	4.1280	3.3806	2.1140	1.0865	5.4972	6.2018	5.7793	4.2217	2.0722	5.1705	5.1672	4.1922	2.3057

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.385	C1	C2	H14	114.004
C1	C7	C6	125.858	C1	C7	C8	113.844
C2	C1	C7	133.296	C2	C1	H13	111.918
C2	C3	C4	125.361	C2	C3	H15	118.469
C3	C2	H14	117.549	C3	C4	C5	129.386
C3	C4	H16	114.872	C4	C3	H15	116.140
C4	C5	C6	132.918	C4	C5	H17	114.935
C5	C4	H16	115.727	C5	C6	C7	120.253
C5	C6	C12	113.844	C6	C5	H17	112.108
C6	C7	C8	120.253	C6	C12	C11	133.296
C6	C12	H22	114.775	C7	C1	H13	114.775
C7	C6	C12	125.858	C7	C8	C9	132.918
C7	C8	H18	112.108	C8	C9	C10	129.386
C8	C9	H19	115.727	C9	C8	H18	114.935
C9	C10	C11	125.361	C9	C10	H20	116.140
C10	C9	H19	114.872	C10	C11	C12	128.385
C10	C11	H21	117.549	C11	C10	H20	118.469
C11	C12	H22	111.918	C12	C11	H21	114.004

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.253
2	C	-0.207
3	C	-0.240
4	C	-0.192
5	C	-0.247
6	C	0.016
7	C	0.016
8	C	-0.247
9	C	-0.192
10	C	-0.240
11	C	-0.207
12	C	-0.253
13	H	0.222
14	H	0.221
15	H	0.221
16	H	0.223
17	H	0.235
18	H	0.235
19	H	0.223
20	H	0.221
21	H	0.221
22	H	0.222

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	0.241	0.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.678	-1.050	0.000
y	-1.050	-62.423	0.000
z	0.000	0.000	-73.022

Traceless
	x	y	z
x	3.045	-1.050	0.000
y	-1.050	6.428	0.000
z	0.000	0.000	-9.472

Polar
3z²-r²	-18.944
x²-y²	-2.255
xy	-1.050
xz	0.000
yz	0.000

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

	x	y	z
x	18.612	-0.046	0.000
y	-0.046	28.056	0.000
z	0.000	0.000	11.223

<r²> (average value of r²) Å²

<r²>	536.752
(<r²>)^1/2	23.168

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)