All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-87.572033
Energy at 298.15K
HF Energy	-87.572033
Nuclear repulsion energy	408.732015

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3221	3221	36.58
2	A	3209	3209	2.33
3	A	3199	3199	44.36
4	A	3185	3185	3.39
5	A	3174	3174	15.44
6	A	3115	3115	35.98
7	A	3077	3077	63.80
8	A	1692	1692	3.33
9	A	1670	1670	0.24
10	A	1539	1539	10.66
11	A	1511	1511	1.11
12	A	1492	1492	3.54
13	A	1384	1384	0.67
14	A	1363	1363	0.94
15	A	1340	1340	0.13
16	A	1242	1242	1.95
17	A	1224	1224	3.67
18	A	1199	1199	1.47
19	A	1169	1169	0.01
20	A	1112	1112	5.45
21	A	1058	1058	5.19
22	A	1037	1037	0.49
23	A	1028	1028	0.05
24	A	1025	1025	0.03
25	A	1001	1001	0.38
26	A	963	963	0.81
27	A	958	958	0.17
28	A	903	903	0.26
29	A	792	792	10.17
30	A	766	766	0.12
31	A	715	715	3.65
32	A	614	614	0.04
33	A	534	534	2.45
34	A	487	487	0.16
35	A	416	416	0.00
36	A	373	373	0.12
37	A	247	247	0.24
38	A	123	123	0.01
39	A	76	76	0.00
40	A	37	37	0.00
41	B	3221	3221	16.05
42	B	3209	3209	123.68
43	B	3198	3198	6.36
44	B	3185	3185	0.84
45	B	3174	3174	1.56
46	B	3126	3126	50.38
47	B	3069	3069	28.91
48	B	1690	1690	7.03
49	B	1670	1670	0.99
50	B	1540	1540	9.13
51	B	1505	1505	8.44
52	B	1493	1493	7.61
53	B	1381	1381	1.22
54	B	1373	1373	6.23
55	B	1348	1348	0.13
56	B	1226	1226	1.11
57	B	1199	1199	0.42
58	B	1172	1172	0.48
59	B	1162	1162	1.28
60	B	1100	1100	14.68
61	B	1057	1057	7.05
62	B	1041	1041	1.17
63	B	1027	1027	0.35
64	B	1000	1000	0.75
65	B	983	983	12.24
66	B	926	926	1.56
67	B	901	901	0.31
68	B	793	793	140.31
69	B	781	781	1.30
70	B	716	716	56.99
71	B	615	615	0.52
72	B	589	589	15.03
73	B	504	504	10.86
74	B	410	410	0.03
75	B	363	363	0.09
76	B	319	319	0.78
77	B	123	123	1.53
78	B	43	43	0.03

Unscaled Zero Point Vibrational Energy (zpe) 52746.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 52746.6 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/CEP-31G*

A	B	C
0.04186	0.01637	0.01364

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.359	-1.695	-1.557
C2	1.359	1.695	-1.557
C3	1.354	0.876	-0.407
C4	0.161	3.432	-0.323
C5	-0.761	-2.976	-1.520
C6	0.761	2.976	-1.520
C7	-1.354	-0.876	-0.407
C8	-0.161	-3.432	-0.323
C9	-0.761	-1.326	0.797
C10	0.761	1.326	0.797
C11	0.160	2.610	0.826
C12	-0.160	-2.610	0.826
C13	-0.665	-0.406	2.004
C14	0.665	0.406	2.004
H15	-1.820	-1.333	-2.478
H16	1.820	1.333	-2.478
H17	-0.763	-3.610	-2.410
H18	0.763	3.610	-2.410
H19	-1.808	0.117	-0.443
H20	1.808	-0.117	-0.443
H21	-0.301	4.422	-0.284
H22	0.301	-4.422	-0.284
H23	-0.307	2.965	1.749
H24	0.307	-2.965	1.749
H25	1.512	-0.298	2.013
H26	-1.512	0.298	2.013
H27	-0.715	-0.996	2.933
H28	0.715	0.996	2.933

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		4.3457	3.9111	5.4888	1.4142	5.1300	1.4119	2.4446	2.4562	4.3775	5.1499	2.8201	3.8497	4.6036	1.0923	4.4864	2.1792	5.7771	2.1736	3.7102	6.3369	3.4363	5.8100	3.9138	4.7895	4.0916	4.5898	5.6310
C2	4.3457		1.4119	2.4446	5.1300	1.4142	3.9111	5.4888	4.3775	2.4562	2.8201	5.1499	4.6036	3.8497	4.4864	1.0923	5.7771	2.1792	3.7102	2.1736	3.4363	6.3369	3.9138	5.8100	4.0916	4.7895	5.6310	4.5898
C3	3.9111	1.4119		2.8223	4.5335	2.4497	3.2259	4.5679	3.2821	1.4153	2.4395	3.9957	3.3962	2.5507	4.3873	2.1718	5.3495	3.4401	3.2528	1.0922	3.9147	5.4028	3.4311	4.5278	2.6944	3.7954	4.3525	3.4030
C4	5.4888	2.4446	2.8223		6.5842	1.4148	4.5679	6.8723	4.9746	2.4593	1.4134	6.1586	4.5640	3.8500	5.5929	3.4363	7.4029	2.1792	3.8584	3.9145	1.0924	7.8553	2.1748	6.7262	4.6040	4.2518	5.5659	4.1043
C5	1.4142	5.1300	4.5335	6.5842		6.1436	2.4497	1.4148	2.8441	5.1178	6.1282	2.4497	4.3622	5.0884	2.1774	5.1136	1.0923	6.8183	3.4382	3.9921	7.5143	2.1780	6.7965	3.4392	4.9820	4.8752	4.8741	6.1473
C6	5.1300	1.4142	2.4497	1.4148	6.1436		4.5335	6.5842	5.1178	2.8441	2.4497	6.1282	5.0884	4.3622	5.1136	2.1774	6.8183	1.0923	3.9921	3.4382	2.1780	7.5143	3.4392	6.7965	4.8752	4.9820	6.1473	4.8741
C7	1.4119	3.9111	3.2259	4.5679	2.4497	4.5335		2.8223	1.4153	3.2821	3.9957	2.4395	2.5507	3.3962	2.1718	4.3873	3.4401	5.3495	1.0922	3.2528	5.4028	3.9147	4.5278	3.4311	3.7954	2.6944	3.4030	4.3525
C8	2.4446	5.4888	4.5679	6.8723	1.4148	6.5842	2.8223		2.4593	4.9746	6.1586	1.4134	3.8500	4.5640	3.4363	5.5929	2.1792	7.4029	3.9145	3.8584	7.8553	1.0924	6.7262	2.1748	4.2518	4.6040	4.1043	5.5659
C9	2.4562	4.3775	3.2821	4.9746	2.8441	5.1178	1.4153	2.4593		3.0579	4.0423	1.4170	1.5207	2.5481	3.4420	4.9455	3.9363	6.0800	2.1717	3.0986	5.8667	3.4462	4.4192	2.1756	2.7752	2.1639	2.1627	3.4838
C10	4.3775	2.4562	1.4153	2.4593	5.1178	2.8441	3.2821	4.9746	3.0579		1.4170	4.0423	2.5481	1.5207	4.9455	3.4420	6.0800	3.9363	3.0986	2.1717	3.4462	5.8667	2.1756	4.4192	2.1639	2.7752	3.4838	2.1627
C11	5.1499	2.8201	2.4395	1.4134	6.1282	2.4497	3.9957	6.1586	4.0423	1.4170		5.2289	3.3412	2.5484	5.5126	3.9124	7.0716	3.4403	3.4211	3.4292	2.1750	7.1197	1.0937	5.6524	3.4188	3.0900	4.2668	2.7112
C12	2.8201	5.1499	3.9957	6.1586	2.4497	6.1282	2.4395	1.4134	1.4170	4.0423	5.2289		2.5484	3.3412	3.9124	5.5126	3.4403	7.0716	3.4292	3.4211	7.1197	2.1750	5.6524	1.0937	3.0900	3.4188	2.7112	4.2668
C13	3.8497	4.6036	3.3962	4.5640	4.3622	5.0884	2.5507	3.8500	1.5207	2.5481	3.3412	2.5484		1.5592	4.7203	5.4122	5.4543	6.1357	2.7509	3.4915	5.3551	4.7213	3.4000	2.7491	2.1798	1.1013	1.1020	2.1763
C14	4.6036	3.8497	2.5507	3.8500	5.0884	4.3622	3.3962	4.5640	2.5481	1.5207	2.5484	3.3412	1.5592		5.4122	4.7203	6.1357	5.4543	3.4915	2.7509	4.7213	5.3551	2.7491	3.4000	1.1013	2.1798	2.1763	1.1020
H15	1.0923	4.4864	4.3873	5.5929	2.1774	5.1136	2.1718	3.4363	3.4420	4.9455	5.5126	3.9124	4.7203	5.4122		4.5124	2.5116	5.5776	2.4985	4.3346	6.3433	4.3420	6.2157	5.0061	5.6875	4.7884	5.5337	6.4140
H16	4.4864	1.0923	2.1718	3.4363	5.1136	2.1774	4.3873	5.5929	4.9455	3.4420	3.9124	5.5126	5.4122	4.7203	4.5124		5.5776	2.5116	4.3346	2.4985	4.3420	6.3433	5.0061	6.2157	4.7884	5.6875	6.4140	5.5337
H17	2.1792	5.7771	5.3495	7.4029	1.0923	6.8183	3.4401	2.1792	3.9363	6.0800	7.0716	3.4403	5.4543	6.1357	2.5116	5.5776		7.3794	4.3413	4.7624	8.3209	2.5113	7.7932	4.3422	5.9752	5.9493	5.9484	7.2074
H18	5.7771	2.1792	3.4401	2.1792	6.8183	1.0923	5.3495	7.4029	6.0800	3.9363	3.4403	7.0716	6.1357	5.4543	5.5776	2.5116	7.3794		4.7624	4.3413	2.5113	8.3209	4.3422	7.7932	5.9493	5.9752	7.2074	5.9484
H19	2.1736	3.7102	3.2528	3.8584	3.4382	3.9921	1.0922	3.9145	2.1717	3.0986	3.4211	3.4292	2.7509	3.4915	2.4985	4.3346	4.3413	4.7624		3.6242	4.5641	5.0069	3.8955	4.3334	4.1508	2.4809	3.7196	4.3062
H20	3.7102	2.1736	1.0922	3.9145	3.9921	3.4382	3.2528	3.8584	3.0986	2.1717	3.4292	3.4211	3.4915	2.7509	4.3346	2.4985	4.7624	4.3413	3.6242		5.0069	4.5641	4.3334	3.8955	2.4809	4.1508	4.3062	3.7196
H21	6.3369	3.4363	3.9147	1.0924	7.5143	2.1780	5.4028	7.8553	5.8667	3.4462	2.1750	7.1197	5.3551	4.7213	6.3433	4.3420	8.3209	2.5113	4.5641	5.0069		8.8637	2.5012	7.6856	5.5533	4.8732	6.3147	4.8084
H22	3.4363	6.3369	5.4028	7.8553	2.1780	7.5143	3.9147	1.0924	3.4462	5.8667	7.1197	2.1750	4.7213	5.3551	4.3420	6.3433	2.5113	8.3209	5.0069	4.5641	8.8637		7.6856	2.5012	4.8732	5.5533	4.8084	6.3147
H23	5.8100	3.9138	3.4311	2.1748	6.7965	3.4392	4.5278	6.7262	4.4192	2.1756	1.0937	5.6524	3.4000	2.7491	6.2157	5.0061	7.7932	4.3422	3.8955	4.3334	2.5012	7.6856		5.9620	3.7451	2.9385	4.1544	2.5150
H24	3.9138	5.8100	4.5278	6.7262	3.4392	6.7965	3.4311	2.1748	2.1756	4.4192	5.6524	1.0937	2.7491	3.4000	5.0061	6.2157	4.3422	7.7932	4.3334	3.8955	7.6856	2.5012	5.9620		2.9385	3.7451	2.5150	4.1544
H25	4.7895	4.0916	2.6944	4.6040	4.9820	4.8752	3.7954	4.2518	2.7752	2.1639	3.4188	3.0900	2.1798	1.1013	5.6875	4.7884	5.9752	5.9493	4.1508	2.4809	5.5533	4.8732	3.7451	2.9385		3.0818	2.5086	1.7765
H26	4.0916	4.7895	3.7954	4.2518	4.8752	4.9820	2.6944	4.6040	2.1639	2.7752	3.0900	3.4188	1.1013	2.1798	4.7884	5.6875	5.9493	5.9752	2.4809	4.1508	4.8732	5.5533	2.9385	3.7451	3.0818		1.7765	2.5086
H27	4.5898	5.6310	4.3525	5.5659	4.8741	6.1473	3.4030	4.1043	2.1627	3.4838	4.2668	2.7112	1.1020	2.1763	5.5337	6.4140	5.9484	7.2074	3.7196	4.3062	6.3147	4.8084	4.1544	2.5150	2.5086	1.7765		2.4521
H28	5.6310	4.5898	3.4030	4.1043	6.1473	4.8741	4.3525	5.5659	3.4838	2.1627	2.7112	4.2668	2.1763	1.1020	6.4140	5.5337	7.2074	5.9484	4.3062	3.7196	4.8084	6.3147	2.5150	4.1544	1.7765	2.5086	2.4521

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.571		C1	C5	H17	120.242
C1	C7	C9	120.629		C1	C7	H19	119.916
C2	C3	C10	120.629		C2	C3	H20	119.916
C2	C6	C4	119.571		C2	C6	H18	120.242
C3	C2	C6	120.186		C3	C2	H16	119.742
C3	C10	C11	118.922		C3	C10	C14	120.591
C4	C6	H18	120.187		C4	C11	C10	120.657
C4	C11	H23	119.783		C5	C1	C7	120.186
C5	C1	H15	120.070		C5	C8	C12	120.033
C5	C8	H22	120.068		C6	C2	H16	120.070
C6	C4	C11	120.033		C6	C4	H21	120.068
C7	C1	H15	119.742		C7	C9	C12	118.922
C7	C9	C13	120.591		C8	C5	H17	120.187
C8	C12	C9	120.657		C8	C12	H24	119.783
C9	C7	H19	119.454		C9	C12	H24	119.560
C9	C13	C14	111.648		C9	C13	H26	110.211
C9	C13	H27	110.075		C10	C3	H20	119.454
C10	C11	H23	119.560		C10	C14	C13	111.648
C10	C14	H25	110.211		C10	C14	H28	110.075
C11	C4	H21	119.899		C11	C10	C14	120.296
C12	C8	H22	119.899		C12	C9	C13	120.296
C13	C14	H25	108.817		C13	C14	H28	108.507
C14	C13	H26	108.817		C14	C13	H27	108.507
H25	C14	H28	107.470		H26	C13	H27	107.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.393
2	C	-0.393
3	C	-0.211
4	C	-0.421
5	C	-0.288
6	C	-0.288
7	C	-0.211
8	C	-0.421
9	C	0.048
10	C	0.048
11	C	-0.174
12	C	-0.174
13	C	-0.431
14	C	-0.431
15	H	0.294
16	H	0.294
17	H	0.288
18	H	0.288
19	H	0.329
20	H	0.329
21	H	0.292
22	H	0.292
23	H	0.321
24	H	0.321
25	H	0.186
26	H	0.186
27	H	0.160
28	H	0.160

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	0.216	0.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -85.908 -6.691 0.000 y -6.691 -77.457 0.000 z 0.000 0.000 -73.475

Traceless   x y z x -10.442 -6.691 0.000 y -6.691 2.235 0.000 z 0.000 0.000 8.208

Polar 3z2-r2 16.416 x2-y2 -8.451 xy -6.691 xz 0.000 yz 0.000

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

	x	y	z
x	13.929	-2.580	0.000
y	-2.580	24.972	0.000
z	0.000	0.000	23.151

<r²> (average value of r²) Ų

<r2>	603.445
(<r2>)1/2	24.565