CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-541.788583
Energy at 298.15K
HF Energy	-541.788583
Nuclear repulsion energy	813.025659

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 wB97X-D/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3224	17.15
2	A	3211	3211	7.59
3	A	3202	3202	11.76
4	A	3192	3192	0.25
5	A	3181	3181	14.77
6	A	3102	3102	19.24
7	A	3058	3058	39.76
8	A	1682	1682	2.08
9	A	1658	1658	0.35
10	A	1544	1544	11.81
11	A	1501	1501	0.26
12	A	1496	1496	5.44
13	A	1370	1370	1.66
14	A	1354	1354	0.17
15	A	1334	1334	0.06
16	A	1250	1250	1.10
17	A	1227	1227	1.90
18	A	1216	1216	1.14
19	A	1190	1190	0.00
20	A	1123	1123	3.38
21	A	1066	1066	1.74
22	A	1028	1028	0.11
23	A	1023	1023	0.02
24	A	1010	1010	0.11
25	A	984	984	0.00
26	A	967	967	0.40
27	A	939	939	0.17
28	A	881	881	0.07
29	A	793	793	3.08
30	A	771	771	0.72
31	A	729	729	4.91
32	A	636	636	0.03
33	A	550	550	2.03
34	A	498	498	0.12
35	A	420	420	0.00
36	A	382	382	0.07
37	A	239	239	0.23
38	A	120	120	0.02
39	A	54	54	0.00
40	A	30	30	0.00
41	B	3224	3224	13.48
42	B	3211	3211	53.79
43	B	3202	3202	2.12
44	B	3192	3192	4.82
45	B	3181	3181	1.85
46	B	3113	3113	27.14
47	B	3053	3053	17.50
48	B	1681	1681	5.86
49	B	1659	1659	1.22
50	B	1545	1545	10.01
51	B	1499	1499	11.19
52	B	1492	1492	8.00
53	B	1379	1379	7.23
54	B	1361	1361	0.45
55	B	1346	1346	0.27
56	B	1234	1234	1.25
57	B	1216	1216	0.26
58	B	1191	1191	0.09
59	B	1170	1170	1.52
60	B	1107	1107	7.22
61	B	1065	1065	2.84
62	B	1024	1024	0.59
63	B	1012	1012	0.74
64	B	985	985	0.37
65	B	969	969	6.09
66	B	918	918	0.24
67	B	880	880	0.06
68	B	791	791	15.61
69	B	784	784	25.04
70	B	728	728	54.82
71	B	637	637	0.26
72	B	600	600	11.48
73	B	519	519	8.29
74	B	419	419	0.14
75	B	371	371	0.02
76	B	332	332	0.35
77	B	123	123	0.80
78	B	31	31	0.17

Unscaled Zero Point Vibrational Energy (zpe) 52738.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 52738.6 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 wB97X-D/6-31G(2df,p)

A	B	C
0.04308	0.01610	0.01367

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.694	-1.508	-1.512
C2	1.694	1.508	-1.512
C3	1.528	0.697	-0.397
C4	0.711	3.346	-0.319
C5	-1.286	-2.836	-1.477
C6	1.286	2.836	-1.477
C7	-1.528	-0.697	-0.397
C8	-0.711	-3.346	-0.319
C9	-0.952	-1.197	0.770
C10	0.952	1.197	0.770
C11	0.546	2.530	0.793
C12	-0.546	-2.530	0.793
C13	-0.711	-0.304	1.961
C14	0.711	0.304	1.961
H15	-2.143	-1.101	-2.411
H16	2.143	1.101	-2.411
H17	-1.417	-3.470	-2.346
H18	1.417	3.470	-2.346
H19	-1.834	0.344	-0.434
H20	1.834	-0.344	-0.434
H21	0.392	4.382	-0.281
H22	-0.392	-4.382	-0.281
H23	0.097	2.934	1.696
H24	-0.097	-2.934	1.696
H25	1.443	-0.510	1.972
H26	-1.443	0.510	1.972
H27	-0.847	-0.873	2.886
H28	0.847	0.873	2.886

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		4.5370	4.0609	5.5469	1.3892	5.2683	1.3888	2.4014	2.4195	4.4193	5.1618	2.7705	3.8044	4.5964	1.0847	4.7267	2.1502	5.9301	2.1474	3.8692	6.3689	3.3868	5.7650	3.8572	4.7929	4.0336	4.5240	5.6102
C2	4.5370		1.3888	2.4014	5.2683	1.3892	4.0609	5.5469	4.4193	2.4195	2.7705	5.1618	4.5964	3.8044	4.7267	1.0847	5.9301	2.1502	3.8692	2.1474	3.3868	6.3689	3.8572	5.7650	4.0336	4.7929	5.6102	4.5240
C3	4.0609	1.3888		2.7728	4.6439	2.4077	3.3588	4.6219	3.3318	1.3936	2.3958	4.0169	3.4016	2.5256	4.5570	2.1448	5.4628	3.3916	3.3809	1.0857	3.8576	5.4311	3.3812	4.4952	2.6596	3.8037	4.3457	3.3577
C4	5.5469	2.4014	2.7728		6.5982	1.3898	4.6219	6.8407	4.9586	2.4210	1.3887	6.1111	4.5321	3.8007	5.6826	3.3867	7.4227	2.1503	3.9373	3.8584	1.0849	7.8061	2.1467	6.6445	4.5442	4.2337	5.5228	4.0504
C5	1.3892	5.2683	4.6439	6.5982		6.2274	2.4077	1.3898	2.8006	5.1303	6.1077	2.4067	4.3072	5.0657	2.1490	5.3036	1.0845	6.9160	3.3906	4.1274	7.5060	2.1496	6.7283	3.3900	4.9744	4.8070	4.8041	6.1109
C6	5.2683	1.3892	2.4077	1.3898	6.2274		4.6439	6.5982	5.1303	2.8006	2.4067	6.1077	5.0657	4.3072	5.3036	2.1490	6.9160	1.0845	4.1274	3.3906	2.1496	7.5060	3.3900	6.7283	4.8070	4.9744	6.1109	4.8041
C7	1.3888	4.0609	3.3588	4.6219	2.4077	4.6439		2.7728	1.3936	3.3318	4.0169	2.3958	2.5256	3.4016	2.1448	4.5570	3.3916	5.4628	1.0857	3.3809	5.4311	3.8576	4.4952	3.3812	3.8037	2.6596	3.3577	4.3457
C8	2.4014	5.5469	4.6219	6.8407	1.3898	6.5982	2.7728		2.4210	4.9586	6.1111	1.3887	3.8007	4.5321	3.3867	5.6826	2.1503	7.4227	3.8584	3.9373	7.8061	1.0849	6.6445	2.1467	4.2337	4.5442	4.0504	5.5228
C9	2.4195	4.4193	3.3318	4.9586	2.8006	5.1303	1.3936	2.4210		3.0593	4.0175	1.3941	1.5075	2.5371	3.3982	4.9982	3.8852	6.0918	2.1448	3.1531	5.8341	3.4004	4.3617	2.1466	2.7662	2.1444	2.1437	3.4645
C10	4.4193	2.4195	1.3936	2.4210	5.1303	2.8006	3.3318	4.9586	3.0593		1.3941	4.0175	2.5371	1.5075	4.9982	3.3982	6.0918	3.8852	3.1531	2.1448	3.4004	5.8341	2.1466	4.3617	2.1444	2.7662	3.4645	2.1437
C11	5.1618	2.7705	2.3958	1.3887	6.1077	2.4067	4.0169	6.1111	4.0175	1.3941		5.1775	3.3135	2.5189	5.5395	3.8552	7.0513	3.3906	3.4575	3.3800	2.1460	7.0580	1.0867	5.5759	3.3819	3.0703	4.2319	2.6867
C12	2.7705	5.1618	4.0169	6.1111	2.4067	6.1077	2.3958	1.3887	1.3941	4.0175	5.1775		2.5189	3.3135	3.8552	5.5395	3.3906	7.0513	3.3800	3.4575	7.0580	2.1460	5.5759	1.0867	3.0703	3.3819	2.6867	4.2319
C13	3.8044	4.5964	3.4016	4.5321	4.3072	5.0657	2.5256	3.8007	1.5075	2.5371	3.3135	2.5189		1.5461	4.6690	5.4066	5.3916	6.1093	2.7230	3.4942	5.3106	4.6639	3.3481	2.7132	2.1632	1.0953	1.0953	2.1610
C14	4.5964	3.8044	2.5256	3.8007	5.0657	4.3072	3.4016	4.5321	2.5371	1.5075	2.5189	3.3135	1.5461		5.4066	4.6690	6.1093	5.3916	3.4942	2.7230	4.6639	5.3106	2.7132	3.3481	1.0953	2.1632	2.1610	1.0953
H15	1.0847	4.7267	4.5570	5.6826	2.1490	5.3036	2.1448	3.3867	3.3982	4.9982	5.5395	3.8552	4.6690	5.4066		4.8183	2.4794	5.7944	2.4684	4.5060	6.4051	4.2863	6.1781	4.9419	5.6935	4.7217	5.4589	6.3955
H16	4.7267	1.0847	2.1448	3.3867	5.3036	2.1490	4.5570	5.6826	4.9982	3.3982	3.8552	5.5395	5.4066	4.6690	4.8183		5.7944	2.4794	4.5060	2.4684	4.2863	6.4051	4.9419	6.1781	4.7217	5.6935	6.3955	5.4589
H17	2.1502	5.9301	5.4628	7.4227	1.0845	6.9160	3.3916	2.1503	3.8852	6.0918	7.0513	3.3906	5.3916	6.1093	2.4794	5.7944		7.4973	4.2871	4.8996	8.3186	2.4793	7.7234	4.2863	5.9653	5.8726	5.8694	7.1676
H18	5.9301	2.1502	3.3916	2.1503	6.9160	1.0845	5.4628	7.4227	6.0918	3.8852	3.3906	7.0513	6.1093	5.3916	5.7944	2.4794	7.4973		4.8996	4.2871	2.4793	8.3186	4.2863	7.7234	5.8726	5.9653	7.1676	5.8694
H19	2.1474	3.8692	3.3809	3.9373	3.3906	4.1274	1.0857	3.8584	2.1448	3.1531	3.4575	3.3800	2.7230	3.4942	2.4684	4.5060	4.2871	4.8996		3.7324	4.6138	4.9432	3.8699	4.2778	4.1536	2.4424	3.6714	4.3001
H20	3.8692	2.1474	1.0857	3.8584	4.1274	3.3906	3.3809	3.9373	3.1531	2.1448	3.3800	3.4575	3.4942	2.7230	4.5060	2.4684	4.8996	4.2871	3.7324		4.9432	4.6138	4.2778	3.8699	2.4424	4.1536	4.3001	3.6714
H21	6.3689	3.3868	3.8576	1.0849	7.5060	2.1496	5.4311	7.8061	5.8341	3.4004	2.1460	7.0580	5.3106	4.6639	6.4051	4.2863	8.3186	2.4793	4.6138	4.9432		8.7990	2.4684	7.5943	5.4873	4.8405	6.2598	4.7486
H22	3.3868	6.3689	5.4311	7.8061	2.1496	7.5060	3.8576	1.0849	3.4004	5.8341	7.0580	2.1460	4.6639	5.3106	4.2863	6.4051	2.4793	8.3186	4.9432	4.6138	8.7990		7.5943	2.4684	4.8405	5.4873	4.7486	6.2598
H23	5.7650	3.8572	3.3812	2.1467	6.7283	3.3900	4.4952	6.6445	4.3617	2.1466	1.0867	5.5759	3.3481	2.7132	6.1781	4.9419	7.7234	4.2863	3.8699	4.2778	2.4684	7.5943		5.8713	3.7081	2.8847	4.0992	2.4950
H24	3.8572	5.7650	4.4952	6.6445	3.3900	6.7283	3.3812	2.1467	2.1466	4.3617	5.5759	1.0867	2.7132	3.3481	4.9419	6.1781	4.2863	7.7234	4.2778	3.8699	7.5943	2.4684	5.8713		2.8847	3.7081	2.4950	4.0992
H25	4.7929	4.0336	2.6596	4.5442	4.9744	4.8070	3.8037	4.2337	2.7662	2.1444	3.3819	3.0703	2.1632	1.0953	5.6935	4.7217	5.9653	5.8726	4.1536	2.4424	5.4873	4.8405	3.7081	2.8847		3.0606	2.4921	1.7626
H26	4.0336	4.7929	3.8037	4.2337	4.8070	4.9744	2.6596	4.5442	2.1444	2.7662	3.0703	3.3819	1.0953	2.1632	4.7217	5.6935	5.8726	5.9653	2.4424	4.1536	4.8405	5.4873	2.8847	3.7081	3.0606		1.7626	2.4921
H27	4.5240	5.6102	4.3457	5.5228	4.8041	6.1109	3.3577	4.0504	2.1437	3.4645	4.2319	2.6867	1.0953	2.1610	5.4589	6.3955	5.8694	7.1676	3.6714	4.3001	6.2598	4.7486	4.0992	2.4950	2.4921	1.7626		2.4329
H28	5.6102	4.5240	3.3577	4.0504	6.1109	4.8041	4.3457	5.5228	3.4645	2.1437	2.6867	4.2319	2.1610	1.0953	6.3955	5.4589	7.1676	5.8694	4.3001	3.6714	4.7486	6.2598	2.4950	4.0992	1.7626	2.4921	2.4329

picture of Bibenzyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C8	119.573	C1	C5	H17	120.235
C1	C7	C9	120.816	C1	C7	H19	119.917
C2	C3	C10	120.816	C2	C3	H20	119.917
C2	C6	C4	119.573	C2	C6	H18	120.235
C3	C2	C6	120.158	C3	C2	H16	119.740
C3	C10	C11	118.500	C3	C10	C14	121.003
C4	C6	H18	120.192	C4	C11	C10	120.917
C4	C11	H23	119.775	C5	C1	C7	120.158
C5	C1	H15	120.102	C5	C8	C12	120.037
C5	C8	H22	120.106	C6	C2	H16	120.102
C6	C4	C11	120.037	C6	C4	H21	120.106
C7	C1	H15	119.740	C7	C9	C12	118.500
C7	C9	C13	121.003	C8	C5	H17	120.192
C8	C12	C9	120.917	C8	C12	H24	119.775
C9	C7	H19	119.261	C9	C12	H24	119.308
C9	C13	C14	112.371	C9	C13	H26	109.940
C9	C13	H27	109.887	C10	C3	H20	119.261
C10	C11	H23	119.308	C10	C14	C13	112.371
C10	C14	H25	109.940	C10	C14	H28	109.887
C11	C4	H21	119.857	C11	C10	C14	120.432
C12	C8	H22	119.857	C12	C9	C13	120.432
C13	C14	H25	108.757	C13	C14	H28	108.590
C14	C13	H26	108.757	C14	C13	H27	108.590
H25	C14	H28	107.144	H26	C13	H27	107.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.201
4	C	-0.127
5	C	-0.151
6	C	-0.151
7	C	-0.201
8	C	-0.127
9	C	0.289
10	C	0.289
11	C	-0.212
12	C	-0.212
13	C	-0.339
14	C	-0.339
15	H	0.126
16	H	0.126
17	H	0.125
18	H	0.125
19	H	0.126
20	H	0.126
21	H	0.125
22	H	0.125
23	H	0.116
24	H	0.116
25	H	0.126
26	H	0.126
27	H	0.125
28	H	0.125

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	0.213	0.213
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-85.367	-3.908	0.000
y	-3.908	-76.468	0.000
z	0.000	0.000	-75.160

Traceless
	x	y	z
x	-9.553	-3.908	0.000
y	-3.908	3.795	0.000
z	0.000	0.000	5.758

Polar
3z²-r²	11.515
x²-y²	-8.899
xy	-3.908
xz	0.000
yz	0.000

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

	x	y	z
x	13.181	-0.751	0.000
y	-0.751	24.849	0.000
z	0.000	0.000	22.351

<r²> (average value of r²) Å²

<r²>	798.453
(<r²>)^1/2	28.257

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

using model chemistry: wB97X-D/6-31G(2df,p)

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 C14H14 (Bibenzyl)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)