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	-460.465924
HF Energy	-460.456011
Nuclear repulsion energy	614.011606

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	3046	2.32
2	A	3200	3031	9.39
3	A	3168	3001	2.37
4	A	3157	2991	0.44
5	A	3140	2974	3.14
6	A	1743	1651	5.53
7	A	1693	1604	1.92
8	A	1650	1563	0.13
9	A	1505	1426	0.00
10	A	1468	1390	1.82
11	A	1449	1373	1.56
12	A	1312	1242	0.33
13	A	1296	1228	0.00
14	A	1221	1156	0.13
15	A	1066	1010	0.44
16	A	1048	993	1.29
17	A	1038	983	0.28
18	A	967	916	0.42
19	A	954	904	18.88
20	A	917	869	1.74
21	A	852	807	1.20
22	A	804	761	0.20
23	A	738	699	80.41
24	A	682	646	1.56
25	A	580	549	0.02
26	A	447	424	3.39
27	A	387	366	7.36
28	A	350	331	1.73
29	A	280	265	2.02
30	A	127	121	1.36
31	A	77	73	0.11
32	B	3216	3046	26.61
33	B	3200	3031	9.05
34	B	3168	3001	6.45
35	B	3158	2991	10.95
36	B	3140	2974	13.95
37	B	1715	1625	5.19
38	B	1693	1603	30.56
39	B	1607	1522	7.62
40	B	1508	1428	2.95
41	B	1459	1382	3.36
42	B	1378	1305	0.70
43	B	1311	1242	0.47
44	B	1291	1223	1.90
45	B	1136	1076	1.19
46	B	1053	997	0.55
47	B	1044	989	0.25
48	B	1036	981	1.36
49	B	977	925	3.87
50	B	938	888	0.68
51	B	903	855	13.64
52	B	827	783	43.26
53	B	756	716	42.23
54	B	667	632	7.51
55	B	606	574	3.14
56	B	579	549	15.12
57	B	424	402	1.97
58	B	369	349	2.30
59	B	278	263	0.25
60	B	160	152	1.71

Unscaled Zero Point Vibrational Energy (zpe) 40062.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 37946.8 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	0.02084

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	-0.988	-0.258
C2	-1.070	-2.266	-0.790
C3	0.065	-2.926	-0.471
C4	1.070	-2.486	0.487
C5	1.351	-1.218	0.832
C6	0.742	-0.017	0.206
C7	-0.742	0.017	0.206
C8	-1.351	1.218	0.832
C9	-1.070	2.486	0.487
C10	-0.065	2.926	-0.471
C11	1.070	2.266	-0.790
C12	1.515	0.988	-0.258
H13	-2.591	-0.831	-0.250
H14	-1.775	-2.765	-1.450
H15	0.214	-3.916	-0.893
H16	1.642	-3.279	0.963
H17	2.108	-1.032	1.592
H18	-2.108	1.032	1.592
H19	-1.642	3.279	0.963
H20	-0.214	3.916	-0.893
H21	1.775	2.765	-1.450
H22	2.591	0.831	-0.250

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		1.4532	2.5087	3.0786	3.0750	2.5003	1.3501	2.4664	3.5810	4.1791	4.1897	3.6171	1.0880	2.1549	3.4583	4.0868	4.0675	2.8028	4.4405	5.1132	5.1310	4.4905
C2	1.4532		1.3513	2.5016	3.0972	3.0549	2.5119	3.8529	4.9202	5.2974	5.0117	4.1897	2.1598	1.0869	2.0933	3.3842	4.1582	4.1979	5.8433	6.2415	5.8171	4.8253
C3	2.5087	1.3513		1.4561	2.5038	3.0620	3.1255	4.5686	5.6116	5.8526	5.2974	4.1791	3.3902	2.0904	1.0865	2.1602	3.4656	4.9637	6.5930	6.8600	6.0219	4.5318
C4	3.0786	2.5016	1.4561		1.3441	2.5063	3.1028	4.4383	5.4127	5.6116	4.9202	3.5810	4.0847	3.4527	2.1634	1.0876	2.1001	4.8675	6.3887	6.6733	5.6408	3.7222
C5	3.0750	3.0972	2.5038	1.3441		1.4851	2.5100	3.6382	4.4383	4.5686	3.8529	2.4664	4.1064	4.1683	3.3983	2.0858	1.0876	4.1956	5.4036	5.6372	4.6096	2.6273
C6	2.5003	3.0549	3.0620	2.5063	1.4851		1.4847	2.5100	3.1028	3.1255	2.5119	1.3501	3.4611	4.0776	4.0848	3.4675	2.1944	3.3380	4.1378	4.1937	3.3980	2.0842
C7	1.3501	2.5119	3.1255	3.1028	2.5100	1.4847		1.4851	2.5063	3.0620	3.0549	2.5003	2.0842	3.3980	4.1937	4.1378	3.3380	2.1944	3.4675	4.0848	4.0776	3.4611
C8	2.4664	3.8529	4.5686	4.4383	3.6382	2.5100	1.4851		1.3441	2.5038	3.0972	3.0750	2.6273	4.6096	5.6372	5.4036	4.1956	1.0876	2.0858	3.3983	4.1683	4.1064
C9	3.5810	4.9202	5.6116	5.4127	4.4383	3.1028	2.5063	1.3441		1.4561	2.5016	3.0786	3.7222	5.6408	6.6733	6.3887	4.8675	2.1001	1.0876	2.1634	3.4527	4.0847
C10	4.1791	5.2974	5.8526	5.6116	4.5686	3.1255	3.0620	2.5038	1.4561		1.3513	2.5087	4.5318	6.0219	6.8600	6.5930	4.9637	3.4656	2.1602	1.0865	2.0904	3.3902
C11	4.1897	5.0117	5.2974	4.9202	3.8529	2.5119	3.0549	3.0972	2.5016	1.3513		1.4532	4.8253	5.8171	6.2415	5.8433	4.1979	4.1582	3.3842	2.0933	1.0869	2.1598
C12	3.6171	4.1897	4.1791	3.5810	2.4664	1.3501	2.5003	3.0750	3.0786	2.5087	1.4532		4.4905	5.1310	5.1132	4.4405	2.8028	4.0675	4.0868	3.4583	2.1549	1.0880
H13	1.0880	2.1598	3.3902	4.0847	4.1064	3.4611	2.0842	2.6273	3.7222	4.5318	4.8253	4.4905		2.4183	4.2189	5.0382	5.0505	2.6632	4.3886	5.3472	5.7818	5.4418
H14	2.1549	1.0869	2.0904	3.4527	4.1683	4.0776	3.3980	4.6096	5.6408	6.0219	5.8171	5.1310	2.4183		2.3643	4.2141	5.2274	4.8762	6.5090	6.8832	6.5711	5.7818
H15	3.4583	2.0933	1.0865	2.1634	3.3983	4.0848	4.1937	5.6372	6.6733	6.8600	6.2415	5.1132	4.2189	2.3643		2.4262	4.2512	6.0035	7.6585	7.8432	6.8832	5.3472
H16	4.0868	3.3842	2.1602	1.0876	2.0858	3.4675	4.1378	5.4036	6.3887	6.5930	5.8433	4.4405	5.0382	4.2141	2.4262		2.3794	5.7482	7.3345	7.6585	6.5090	4.3886
H17	4.0675	4.1582	3.4656	2.1001	1.0876	2.1944	3.3380	4.1956	4.8675	4.9637	4.1979	2.8028	5.0505	5.2274	4.2512	2.3794		4.6936	5.7482	6.0035	4.8762	2.6632
H18	2.8028	4.1979	4.9637	4.8675	4.1956	3.3380	2.1944	1.0876	2.1001	3.4656	4.1582	4.0675	2.6632	4.8762	6.0035	5.7482	4.6936		2.3794	4.2512	5.2274	5.0505
H19	4.4405	5.8433	6.5930	6.3887	5.4036	4.1378	3.4675	2.0858	1.0876	2.1602	3.3842	4.0868	4.3886	6.5090	7.6585	7.3345	5.7482	2.3794		2.4262	4.2141	5.0382
H20	5.1132	6.2415	6.8600	6.6733	5.6372	4.1937	4.0848	3.3983	2.1634	1.0865	2.0933	3.4583	5.3472	6.8832	7.8432	7.6585	6.0035	4.2512	2.4262		2.3643	4.2189
H21	5.1310	5.8171	6.0219	5.6408	4.6096	3.3980	4.0776	4.1683	3.4527	2.0904	1.0869	2.1549	5.7818	6.5711	6.8832	6.5090	4.8762	5.2274	4.2141	2.3643		2.4183
H22	4.4905	4.8253	4.5318	3.7222	2.6273	2.0842	3.4611	4.1064	4.0847	3.3902	2.1598	1.0880	5.4418	5.7818	5.3472	4.3886	2.6632	5.0505	5.0382	4.2189	2.4183

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	115.305
C1	C7	C6	123.705	C1	C7	C8	120.821
C2	C1	C7	127.251	C2	C1	H13	115.660
C2	C3	C4	125.977	C2	C3	H15	117.934
C3	C2	H14	117.631	C3	C4	C5	126.754
C3	C4	H16	115.495	C4	C3	H15	115.854
C4	C5	C6	124.647	C4	C5	H17	119.078
C5	C4	H16	117.750	C5	C6	C7	115.383
C5	C6	C12	120.821	C6	C5	H17	116.218
C6	C7	C8	115.383	C6	C12	C11	127.251
C6	C12	H22	117.084	C7	C1	H13	117.084
C7	C6	C12	123.705	C7	C8	C9	124.647
C7	C8	H18	116.218	C8	C9	C10	126.754
C8	C9	H19	117.750	C9	C8	H18	119.078
C9	C10	C11	125.977	C9	C10	H20	115.854
C10	C9	H19	115.495	C10	C11	C12	126.867
C10	C11	H21	117.631	C11	C10	H20	117.934
C11	C12	H22	115.660	C12	C11	H21	115.305

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	0.404	0.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.601	-1.103	0.000
y	-1.103	-62.017	0.000
z	0.000	0.000	-72.338

Traceless
	x	y	z
x	2.576	-1.103	0.000
y	-1.103	6.452	0.000
z	0.000	0.000	-9.028

Polar
3z²-r²	-18.057
x²-y²	-2.584
xy	-1.103
xz	0.000
yz	0.000

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

	x	y	z
x	16.368	-0.315	0.000
y	-0.315	25.097	0.000
z	0.000	0.000	9.113

<r²> (average value of r²) Å²

<r²>	533.512
(<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)