CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-538.509194
Energy at 298.15K	-538.524636
HF Energy	-538.509194
Nuclear repulsion energy	803.180535

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3033	18.27
2	A	3335	3023	5.61
3	A	3325	3014	23.31
4	A	3314	3004	0.26
5	A	3305	2996	13.01
6	A	3203	2903	19.43
7	A	3178	2881	58.53
8	A	1789	1622	3.67
9	A	1762	1597	0.82
10	A	1655	1500	11.16
11	A	1618	1467	0.36
12	A	1604	1454	5.12
13	A	1492	1352	1.81
14	A	1464	1327	0.40
15	A	1363	1235	0.85
16	A	1318	1195	0.61
17	A	1306	1184	0.54
18	A	1291	1170	1.23
19	A	1211	1098	1.94
20	A	1166	1057	0.85
21	A	1122	1017	1.68
22	A	1114	1010	0.07
23	A	1102	999	0.00
24	A	1088	986	0.12
25	A	1086	984	0.00
26	A	1029	933	0.79
27	A	1011	916	0.15
28	A	952	863	0.06
29	A	850	770	11.41
30	A	806	730	4.11
31	A	777	705	11.42
32	A	679	616	0.01
33	A	591	535	4.38
34	A	519	471	0.43
35	A	455	413	0.00
36	A	395	358	0.22
37	A	244	221	0.48
38	A	134	121	0.04
39	A	45	41	0.01
40	A	30	27	0.00
41	B	3346	3033	13.69
42	B	3335	3023	75.99
43	B	3325	3014	6.11
44	B	3315	3004	1.82
45	B	3305	2996	3.79
46	B	3218	2917	42.48
47	B	3165	2869	16.55
48	B	1788	1621	10.88
49	B	1762	1597	2.40
50	B	1655	1500	14.58
51	B	1613	1462	7.65
52	B	1604	1454	11.80
53	B	1497	1357	14.24
54	B	1477	1339	0.38
55	B	1348	1222	0.37
56	B	1305	1183	1.10
57	B	1290	1169	0.08
58	B	1265	1146	0.65
59	B	1171	1061	3.66
60	B	1164	1055	3.39
61	B	1120	1016	2.85
62	B	1114	1010	0.35
63	B	1102	999	0.13
64	B	1085	983	0.05
65	B	1058	959	7.82
66	B	993	900	0.30
67	B	952	863	0.05
68	B	840	762	75.14
69	B	831	753	1.55
70	B	776	703	67.90
71	B	680	616	0.12
72	B	635	575	17.18
73	B	549	498	11.90
74	B	455	413	0.02
75	B	393	356	0.01
76	B	356	323	0.43
77	B	135	122	1.02
78	B	34	31	0.07

Unscaled Zero Point Vibrational Energy (zpe) 55563.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 50362.9 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 HF/Def2TZVPP

A	B	C
0.04511	0.01422	0.01266

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.865	-1.805	-1.462
C2	1.865	1.805	-1.462
C3	1.648	0.911	-0.430
C4	0.702	3.491	-0.242
C5	-1.391	-3.098	-1.373
C6	1.391	3.098	-1.373
C7	-1.648	-0.911	-0.430
C8	-0.702	-3.491	-0.242
C9	-0.955	-1.291	0.707
C10	0.955	1.291	0.707
C11	0.490	2.595	0.786
C12	-0.490	-2.595	0.786
C13	-0.702	-0.319	1.835
C14	0.702	0.319	1.835
H15	-2.404	-1.489	-2.335
H16	2.404	1.489	-2.335
H17	-1.561	-3.793	-2.172
H18	1.561	3.793	-2.172
H19	-2.019	0.093	-0.514
H20	2.019	-0.093	-0.514
H21	0.336	4.496	-0.158
H22	-0.336	-4.496	-0.158
H23	-0.040	2.916	1.665
H24	0.040	-2.916	1.665
H25	1.448	-0.466	1.812
H26	-1.448	0.466	1.812
H27	-0.828	-0.840	2.778
H28	0.828	0.840	2.778

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28
C1		5.1903	4.5587	6.0103	1.3800	5.8860	1.3822	2.3844	2.4074	4.7156	5.4735	2.7517	3.7992	4.6876	1.0732	5.4622	2.1333	6.6015	2.1268	4.3495	6.8006	3.3594	5.9492	3.8262	4.8467	4.0065	4.4701	5.6767
C2	5.1903		1.3822	2.3844	5.8860	1.3800	4.5587	6.0103	4.7156	2.4074	2.7517	5.4735	4.6876	3.7992	5.4622	1.0732	6.6015	2.1333	4.3495	2.1268	3.3594	6.8006	3.8262	5.9492	4.0065	4.8467	5.6767	4.4701
C3	4.5587	1.3822		2.7547	5.1184	2.3953	3.7665	4.9937	3.5940	1.3847	2.3788	4.2830	3.4887	2.5258	5.0803	2.1288	5.9552	3.3690	3.7589	1.0733	3.8280	5.7662	3.3555	4.6499	2.6392	3.8491	4.4149	3.3120
C4	6.0103	2.3844	2.7547		7.0054	1.3818	4.9937	7.1219	5.1488	2.4095	1.3803	6.2864	4.5610	3.7919	6.2313	3.3595	7.8683	2.1345	4.3623	3.8280	1.0733	8.0550	2.1251	6.7174	4.5205	4.2419	5.4971	4.0203
C5	1.3800	5.8860	5.1184	7.0054		6.7918	2.3953	1.3818	2.7896	5.3934	6.3726	2.3935	4.3003	5.1333	2.1306	6.0307	1.0730	7.5394	3.3634	4.6262	7.8824	2.1325	6.8717	3.3629	5.0135	4.7802	4.7586	6.1370
C6	5.8860	1.3800	2.3953	1.3818	6.7918		5.1184	7.0054	5.3934	2.7896	2.3935	6.3726	5.1333	4.3003	6.0307	2.1306	7.5394	1.0730	4.6262	3.3634	2.1325	7.8824	3.3629	6.8717	4.7802	5.0135	6.1370	4.7586
C7	1.3822	4.5587	3.7665	4.9937	2.3953	5.1184		2.7547	1.3847	3.5940	4.2830	2.3788	2.5258	3.4887	2.1288	5.0803	3.3690	5.9552	1.0733	3.7589	5.7662	3.8280	4.6499	3.3555	3.8491	2.6392	3.3120	4.4149
C8	2.3844	6.0103	4.9937	7.1219	1.3818	7.0054	2.7547		2.4095	5.1488	6.2864	1.3803	3.7919	4.5610	3.3595	6.2313	2.1345	7.8683	3.8280	4.3623	8.0550	1.0733	6.7174	2.1251	4.2419	4.5205	4.0203	5.4971
C9	2.4074	4.7156	3.5940	5.1488	2.7896	5.3934	1.3847	2.4095		3.2111	4.1463	1.3872	1.5108	2.5712	3.3747	5.3161	3.8625	6.3612	2.1298	3.4311	5.9918	3.3776	4.4103	2.1330	2.7710	2.1334	2.1234	3.4655
C10	4.7156	2.4074	1.3847	2.4095	5.3934	2.7896	3.5940	5.1488	3.2111		1.3872	4.1463	2.5712	1.5108	5.3161	3.3747	6.3612	3.8625	3.4311	2.1298	3.3776	5.9918	2.1330	4.4103	2.1334	2.7710	3.4655	2.1234
C11	5.4735	2.7517	2.3788	1.3803	6.3726	2.3935	4.2830	6.2864	4.1463	1.3872		5.2817	3.3184	2.5153	5.8988	3.8249	7.3329	3.3671	3.7748	3.3548	2.1284	7.2014	1.0746	5.5987	3.3676	3.0563	4.1836	2.6759
C12	2.7517	5.4735	4.2830	6.2864	2.3935	6.3726	2.3788	1.3803	1.3872	4.1463	5.2817		2.5153	3.3184	3.8249	5.8988	3.3671	7.3329	3.3548	3.7748	7.2014	2.1284	5.5987	1.0746	3.0563	3.3676	2.6759	4.1836
C13	3.7992	4.6876	3.4887	4.5610	4.3003	5.1333	2.5258	3.7919	1.5108	2.5712	3.3184	2.5153		1.5424	4.6536	5.5053	5.3733	6.1720	2.7247	3.6026	5.3137	4.6432	3.3063	2.7065	2.1556	1.0831	1.0842	2.1386
C14	4.6876	3.7992	2.5258	3.7919	5.1333	4.3003	3.4887	4.5610	2.5712	1.5108	2.5153	3.3184	1.5424		5.5053	4.6536	6.1720	5.3733	3.6026	2.7247	4.6432	5.3137	2.7065	3.3063	1.0831	2.1556	2.1386	1.0842
H15	1.0732	5.4622	5.0803	6.2313	2.1306	6.0307	2.1288	3.3595	3.3747	5.3161	5.8988	3.8249	4.6536	5.5053		5.6560	2.4592	6.6070	2.4422	4.9834	6.9333	4.2502	6.4022	4.8994	5.7519	4.6832	5.3890	6.4815
H16	5.4622	1.0732	2.1288	3.3595	6.0307	2.1306	5.0803	6.2313	5.3161	3.3747	3.8249	5.8988	5.5053	4.6536	5.6560		6.6070	2.4592	4.9834	2.4422	4.2502	6.9333	4.8994	6.4022	4.6832	5.7519	6.4815	5.3890
H17	2.1333	6.6015	5.9552	7.8683	1.0730	7.5394	3.3690	2.1345	3.8625	6.3612	7.3329	3.3671	5.3733	6.1720	2.4592	6.6070		8.2039	4.2498	5.4097	8.7393	2.4608	7.8772	4.2491	6.0003	5.8336	5.8105	7.1889
H18	6.6015	2.1333	3.3690	2.1345	7.5394	1.0730	5.9552	7.8683	6.3612	3.8625	3.3671	7.3329	6.1720	5.3733	6.6070	2.4592	8.2039		5.4097	4.2498	2.4608	8.7393	4.2491	7.8772	5.8336	6.0003	7.1889	5.8105
H19	2.1268	4.3495	3.7589	4.3623	3.3634	4.6262	1.0733	3.8280	2.1298	3.4311	3.7748	3.3548	2.7247	3.6026	2.4422	4.9834	4.2498	5.4097		4.0432	5.0065	4.9013	4.0787	4.2473	4.2129	2.4242	3.6227	4.4163
H20	4.3495	2.1268	1.0733	3.8280	4.6262	3.3634	3.7589	4.3623	3.4311	2.1298	3.3548	3.7748	3.6026	2.7247	4.9834	2.4422	5.4097	4.2498	4.0432		4.9013	5.0065	4.2473	4.0787	2.4242	4.2129	4.4163	3.6227
H21	6.8006	3.3594	3.8280	1.0733	7.8824	2.1325	5.7662	8.0550	5.9918	3.3776	2.1284	7.2014	5.3137	4.6432	6.9333	4.2502	8.7393	2.4608	5.0065	4.9013		9.0178	2.4412	7.6388	5.4538	4.8276	6.2007	4.7148
H22	3.3594	6.8006	5.7662	8.0550	2.1325	7.8824	3.8280	1.0733	3.3776	5.9918	7.2014	2.1284	4.6432	5.3137	4.2502	6.9333	2.4608	8.7393	4.9013	5.0065	9.0178		7.6388	2.4412	4.8276	5.4538	4.7148	6.2007
H23	5.9492	3.8262	3.3555	2.1251	6.8717	3.3629	4.6499	6.7174	4.4103	2.1330	1.0746	5.5987	3.3063	2.7065	6.4022	4.8994	7.8772	4.2491	4.0787	4.2473	2.4412	7.6388		5.8325	3.6979	2.8298	3.9960	2.5105
H24	3.8262	5.9492	4.6499	6.7174	3.3629	6.8717	3.3555	2.1251	2.1330	4.4103	5.5987	1.0746	2.7065	3.3063	4.8994	6.4022	4.2491	7.8772	4.2473	4.0787	7.6388	2.4412	5.8325		2.8298	3.6979	2.5105	3.9960
H25	4.8467	4.0065	2.6392	4.5205	5.0135	4.7802	3.8491	4.2419	2.7710	2.1334	3.3676	3.0563	2.1556	1.0831	5.7519	4.6832	6.0003	5.8336	4.2129	2.4242	5.4538	4.8276	3.6979	2.8298		3.0428	2.5010	1.7384
H26	4.0065	4.8467	3.8491	4.2419	4.7802	5.0135	2.6392	4.5205	2.1334	2.7710	3.0563	3.3676	1.0831	2.1556	4.6832	5.7519	5.8336	6.0003	2.4242	4.2129	4.8276	5.4538	2.8298	3.6979	3.0428		1.7384	2.5010
H27	4.4701	5.6767	4.4149	5.4971	4.7586	6.1370	3.3120	4.0203	2.1234	3.4655	4.1836	2.6759	1.0842	2.1386	5.3890	6.4815	5.8105	7.1889	3.6227	4.4163	6.2007	4.7148	3.9960	2.5105	2.5010	1.7384		2.3595
H28	5.6767	4.4701	3.3120	4.0203	6.1370	4.7586	4.4149	5.4971	3.4655	2.1234	2.6759	4.1836	2.1386	1.0842	6.4815	5.3890	7.1889	5.8105	4.4163	3.6227	4.7148	6.2007	2.5105	3.9960	1.7384	2.5010	2.3595

picture of Bibenzyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C8	119.388	C1	C5	H17	120.324
C1	C7	C9	120.937	C1	C7	H19	119.495
C2	C3	C10	120.937	C2	C3	H20	119.495
C2	C6	C4	119.388	C2	C6	H18	120.324
C3	C2	C6	120.263	C3	C2	H16	119.689
C3	C10	C11	118.226	C3	C10	C14	121.394
C4	C6	H18	120.287	C4	C11	C10	121.065
C4	C11	H23	119.387	C5	C1	C7	120.263
C5	C1	H15	120.049	C5	C8	C12	120.120
C5	C8	H22	120.073	C6	C2	H16	120.049
C6	C4	C11	120.120	C6	C4	H21	120.073
C7	C1	H15	119.689	C7	C9	C12	118.226
C7	C9	C13	121.394	C8	C5	H17	120.287
C8	C12	C9	121.065	C8	C12	H24	119.387
C9	C7	H19	119.567	C9	C12	H24	119.548
C9	C13	C14	114.726	C9	C13	H26	109.560
C9	C13	H27	108.706	C10	C3	H20	119.567
C10	C11	H23	119.548	C10	C14	C13	114.726
C10	C14	H25	109.560	C10	C14	H28	108.706
C11	C4	H21	119.806	C11	C10	C14	120.379
C12	C8	H22	119.806	C12	C9	C13	120.379
C13	C14	H25	109.126	C13	C14	H28	107.738
C14	C13	H26	109.126	C14	C13	H27	107.738
H25	C14	H28	106.668	H26	C13	H27	106.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.075
2	C	-0.075
3	C	-0.155
4	C	-0.087
5	C	-0.115
6	C	-0.115
7	C	-0.155
8	C	-0.087
9	C	0.119
10	C	0.119
11	C	-0.195
12	C	-0.195
13	C	-0.069
14	C	-0.069
15	H	0.093
16	H	0.093
17	H	0.091
18	H	0.091
19	H	0.081
20	H	0.081
21	H	0.092
22	H	0.092
23	H	0.082
24	H	0.082
25	H	0.068
26	H	0.068
27	H	0.072
28	H	0.072

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	0.319	0.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-87.922	-4.793	0.000
y	-4.793	-79.205	0.000
z	0.000	0.000	-78.395

Traceless
	x	y	z
x	-9.122	-4.793	0.000
y	-4.793	3.954	0.000
z	0.000	0.000	5.168

Polar
3z²-r²	10.337
x²-y²	-8.718
xy	-4.793
xz	0.000
yz	0.000

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

	x	y	z
x	16.935	-0.079	0.000
y	-0.079	25.840	0.000
z	0.000	0.000	22.434

<r²> (average value of r²) Å²

<r²>	858.605
(<r²>)^1/2	29.302

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

using model chemistry: HF/Def2TZVPP

States and conformations

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All results from a given calculation for C14H14 (Bibenzyl)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)