CCCBDB calculation results Page

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

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-463.126337
Energy at 298.15K	-463.136152
HF Energy	-463.126337
Nuclear repulsion energy	615.870523

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3064	3.24
2	A	3184	3047	17.81
3	A	3179	3042	0.50
4	A	3163	3027	0.34
5	A	3163	3026	0.32
6	A	1723	1649	3.42
7	A	1670	1598	4.08
8	A	1628	1557	0.55
9	A	1487	1423	0.00
10	A	1450	1387	0.07
11	A	1418	1357	1.17
12	A	1273	1218	0.01
13	A	1257	1202	0.04
14	A	1218	1166	0.57
15	A	1074	1027	1.27
16	A	1007	963	1.05
17	A	998	955	0.10
18	A	975	933	0.34
19	A	912	873	14.39
20	A	896	858	0.40
21	A	832	796	2.90
22	A	784	750	0.15
23	A	727	696	73.50
24	A	671	642	3.11
25	A	581	556	0.02
26	A	429	410	5.23
27	A	382	365	6.68
28	A	353	338	0.64
29	A	287	275	2.06
30	A	128	122	1.27
31	A	69	66	0.00
32	B	3201	3063	54.06
33	B	3184	3047	40.30
34	B	3178	3041	3.68
35	B	3165	3028	5.27
36	B	3162	3025	13.42
37	B	1692	1619	19.58
38	B	1670	1598	59.87
39	B	1594	1525	18.38
40	B	1487	1423	2.63
41	B	1417	1356	4.23
42	B	1337	1279	1.11
43	B	1268	1213	5.42
44	B	1252	1198	1.85
45	B	1143	1093	2.00
46	B	1050	1005	2.53
47	B	1003	960	0.86
48	B	995	952	1.72
49	B	954	913	3.79
50	B	932	892	0.78
51	B	878	840	14.42
52	B	815	780	53.77
53	B	748	716	19.30
54	B	662	634	10.48
55	B	597	572	4.98
56	B	581	556	19.13
57	B	415	397	1.35
58	B	355	339	1.45
59	B	280	268	0.45
60	B	153	146	2.94

Unscaled Zero Point Vibrational Energy (zpe) 39640.1 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 37931.7 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 B1B95/TZVP

A	B	C
0.06704	0.02525	0.02031

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	1.033	-0.228
C2	1.101	2.328	-0.691
C3	-0.049	2.973	-0.412
C4	-1.101	2.477	0.429
C5	-1.380	1.199	0.726
C6	-0.733	0.004	0.172
C7	0.733	-0.004	0.172
C8	1.380	-1.199	0.726
C9	1.101	-2.477	0.429
C10	0.049	-2.973	-0.412
C11	-1.101	-2.328	-0.691
C12	-1.502	-1.033	-0.228
H13	2.573	0.856	-0.219
H14	1.849	2.872	-1.256
H15	-0.158	3.988	-0.772
H16	-1.747	3.230	0.867
H17	-2.202	1.009	1.407
H18	2.202	-1.009	1.407
H19	1.747	-3.230	0.867
H20	0.158	-3.988	-0.772
H21	-1.849	-2.872	-1.256
H22	-2.573	-0.856	-0.219

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		1.4323	2.4904	3.0493	3.0410	2.4926	1.3519	2.4305	3.5933	4.2649	4.2763	3.6461	1.0849	2.1350	3.4329	4.0730	4.0494	2.7078	4.4081	5.2260	5.2470	4.4915
C2	1.4323		1.3475	2.4758	3.0723	3.0833	2.5135	3.8111	4.9337	5.4111	5.1505	4.2763	2.1338	1.0837	2.0853	3.3699	4.1297	4.0919	5.8081	6.3865	6.0049	4.8847
C3	2.4904	1.3475		1.4361	2.4927	3.1016	3.1325	4.5542	5.6329	5.9459	5.4111	4.2649	3.3746	2.0792	1.0827	2.1421	3.4359	4.9219	6.5830	6.9729	6.1732	4.5900
C4	3.0493	2.4758	1.4361		1.3411	2.5134	3.0963	4.4453	5.4218	5.6329	4.9337	3.5933	4.0677	3.4208	2.1486	1.0844	2.0794	4.9008	6.3937	6.6952	5.6576	3.7007
C5	3.0410	3.0723	2.4927	1.3411		1.4678	2.4940	3.6568	4.4453	4.5542	3.8111	2.4305	4.0786	4.1417	3.3935	2.0687	1.0844	4.2626	5.4241	5.6139	4.5520	2.5571
C6	2.4926	3.0833	3.1016	2.5134	1.4678		1.4654	2.4940	3.0963	3.1325	2.5135	1.3519	3.4357	4.1141	4.1342	3.4524	2.1666	3.3414	4.1347	4.1977	3.3993	2.0684
C7	1.3519	2.5135	3.1325	3.0963	2.4940	1.4654		1.4678	2.5134	3.1016	3.0833	2.4926	2.0684	3.3993	4.1977	4.1347	3.3414	2.1666	3.4524	4.1342	4.1141	3.4357
C8	2.4305	3.8111	4.5542	4.4453	3.6568	2.4940	1.4678		1.3411	2.4927	3.0723	3.0410	2.5571	4.5520	5.6139	5.4241	4.2626	1.0844	2.0687	3.3935	4.1417	4.0786
C9	3.5933	4.9337	5.6329	5.4218	4.4453	3.0963	2.5134	1.3411		1.4361	2.4758	3.0493	3.7007	5.6576	6.6952	6.3937	4.9008	2.0794	1.0844	2.1486	3.4208	4.0677
C10	4.2649	5.4111	5.9459	5.6329	4.5542	3.1325	3.1016	2.4927	1.4361		1.3475	2.4904	4.5900	6.1732	6.9729	6.5830	4.9219	3.4359	2.1421	1.0827	2.0792	3.3746
C11	4.2763	5.1505	5.4111	4.9337	3.8111	2.5135	3.0833	3.0723	2.4758	1.3475		1.4323	4.8847	6.0049	6.3865	5.8081	4.0919	4.1297	3.3699	2.0853	1.0837	2.1338
C12	3.6461	4.2763	4.2649	3.5933	2.4305	1.3519	2.4926	3.0410	3.0493	2.4904	1.4323		4.4915	5.2470	5.2260	4.4081	2.7078	4.0494	4.0730	3.4329	2.1350	1.0849
H13	1.0849	2.1338	3.3746	4.0677	4.0786	3.4357	2.0684	2.5571	3.7007	4.5900	4.8847	4.4915		2.3797	4.1916	5.0475	5.0462	2.5016	4.3078	5.4411	5.8757	5.4229
H14	2.1350	1.0837	2.0792	3.4208	4.1417	4.1141	3.3993	4.5520	5.6576	6.1732	6.0049	5.2470	2.3797		2.3468	4.1917	5.1938	4.7197	6.4614	7.0817	6.8308	5.8757
H15	3.4329	2.0853	1.0827	2.1486	3.3935	4.1342	4.1977	5.6139	6.6952	6.9729	6.3865	5.2260	4.1916	2.3468		2.4056	4.2196	5.9399	7.6431	7.9824	7.0817	5.4411
H16	4.0730	3.3699	2.1421	1.0844	2.0687	3.4524	4.1347	5.4241	6.3937	6.5830	5.8081	4.4081	5.0475	4.1917	2.4056		2.3311	5.8186	7.3449	7.6431	6.4614	4.3078
H17	4.0494	4.1297	3.4359	2.0794	1.0844	2.1666	3.3414	4.2626	4.9008	4.9219	4.0919	2.7078	5.0462	5.1938	4.2196	2.3311		4.8438	5.8186	5.9399	4.7197	2.5016
H18	2.7078	4.0919	4.9219	4.9008	4.2626	3.3414	2.1666	1.0844	2.0794	3.4359	4.1297	4.0494	2.5016	4.7197	5.9399	5.8186	4.8438		2.3311	4.2196	5.1938	5.0462
H19	4.4081	5.8081	6.5830	6.3937	5.4241	4.1347	3.4524	2.0687	1.0844	2.1421	3.3699	4.0730	4.3078	6.4614	7.6431	7.3449	5.8186	2.3311		2.4056	4.1917	5.0475
H20	5.2260	6.3865	6.9729	6.6952	5.6139	4.1977	4.1342	3.3935	2.1486	1.0827	2.0853	3.4329	5.4411	7.0817	7.9824	7.6431	5.9399	4.2196	2.4056		2.3468	4.1916
H21	5.2470	6.0049	6.1732	5.6576	4.5520	3.3993	4.1141	4.1417	3.4208	2.0792	1.0837	2.1350	5.8757	6.8308	7.0817	6.4614	4.7197	5.1938	4.1917	2.3468		2.3797
H22	4.4915	4.8847	4.5900	3.7007	2.5571	2.0684	3.4357	4.0786	4.0677	3.3746	2.1338	1.0849	5.4229	5.8757	5.4411	4.3078	2.5016	5.0462	5.0475	4.1916	2.3797

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.217	C1	C2	H14	115.412
C1	C7	C6	124.392	C1	C7	C8	119.017
C2	C1	C7	129.027	C2	C1	H13	115.227
C2	C3	C4	125.565	C2	C3	H15	117.784
C3	C2	H14	117.153	C3	C4	C5	127.645
C3	C4	H16	115.697	C4	C3	H15	116.382
C4	C5	C6	126.905	C4	C5	H17	117.645
C5	C4	H16	116.657	C5	C6	C7	116.476
C5	C6	C12	119.017	C6	C5	H17	115.371
C6	C7	C8	116.476	C6	C12	C11	129.027
C6	C12	H22	115.732	C7	C1	H13	115.732
C7	C6	C12	124.392	C7	C8	C9	126.905
C7	C8	H18	115.371	C8	C9	C10	127.645
C8	C9	H19	116.657	C9	C8	H18	117.645
C9	C10	C11	125.565	C9	C10	H20	116.382
C10	C9	H19	115.697	C10	C11	C12	127.217
C10	C11	H21	117.153	C11	C10	H20	117.784
C11	C12	H22	115.227	C12	C11	H21	115.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.117
2	C	-0.094
3	C	-0.177
4	C	-0.018
5	C	-0.298
6	C	0.070
7	C	0.070
8	C	-0.298
9	C	-0.018
10	C	-0.177
11	C	-0.094
12	C	-0.117
13	H	0.120
14	H	0.119
15	H	0.123
16	H	0.122
17	H	0.150
18	H	0.150
19	H	0.122
20	H	0.123
21	H	0.119
22	H	0.120

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	0.235	0.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.316	-0.973	0.000
y	-0.973	-62.617	0.000
z	0.000	0.000	-73.010

Traceless
	x	y	z
x	3.497	-0.973	0.000
y	-0.973	6.046	0.000
z	0.000	0.000	-9.543

Polar
3z²-r²	-19.087
x²-y²	-1.700
xy	-0.973
xz	0.000
yz	0.000

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

	x	y	z
x	20.264	0.064	0.000
y	0.064	30.903	0.000
z	0.000	0.000	12.833

<r²> (average value of r²) Å²

<r²>	537.685
(<r²>)^1/2	23.188

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B1B95/TZVP

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: B1B95/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)