All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-542.118163
Energy at 298.15K	-542.132855
HF Energy	-542.118163
Nuclear repulsion energy	800.638891

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 B3LYP/cc-pVTZ

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	3190	3083	16.53
2	A	3178	3072	6.87
3	A	3170	3064	15.57
4	A	3161	3055	0.00
5	A	3151	3046	13.48
6	A	3060	2958	17.54
7	A	3030	2929	45.00
8	A	1648	1593	2.08
9	A	1626	1572	0.54
10	A	1533	1482	9.23
11	A	1496	1446	0.11
12	A	1489	1439	4.96
13	A	1374	1328	0.81
14	A	1349	1304	0.51
15	A	1325	1281	0.15
16	A	1246	1205	1.29
17	A	1214	1173	0.53
18	A	1207	1167	1.07
19	A	1184	1144	0.00
20	A	1113	1075	3.81
21	A	1055	1020	2.28
22	A	1023	989	0.00
23	A	1013	979	0.07
24	A	1005	971	0.15
25	A	988	955	0.01
26	A	946	915	0.50
27	A	929	898	0.25
28	A	864	835	0.03
29	A	783	757	5.31
30	A	756	730	2.08
31	A	721	697	10.89
32	A	638	617	0.02
33	A	551	532	2.88
34	A	485	469	0.50
35	A	419	405	0.00
36	A	367	355	0.16
37	A	226	219	0.38
38	A	122	118	0.03
39	A	45	43	0.01
40	A	32	31	0.00
41	B	3190	3083	14.45
42	B	3178	3072	61.13
43	B	3170	3064	3.47
44	B	3161	3055	3.37
45	B	3151	3046	2.95
46	B	3073	2970	31.71
47	B	3023	2922	14.36
48	B	1647	1592	8.15
49	B	1626	1572	1.33
50	B	1535	1483	12.60
51	B	1490	1441	4.23
52	B	1490	1441	12.49
53	B	1377	1331	7.72
54	B	1367	1321	0.35
55	B	1340	1295	0.17
56	B	1222	1182	1.25
57	B	1207	1166	0.22
58	B	1184	1145	0.07
59	B	1169	1130	1.32
60	B	1096	1059	8.20
61	B	1054	1019	4.44
62	B	1023	989	0.11
63	B	1007	973	0.55
64	B	988	955	0.20
65	B	964	932	5.54
66	B	911	880	0.53
67	B	863	834	0.01
68	B	785	759	6.31
69	B	772	746	36.31
70	B	720	696	66.68
71	B	639	618	0.13
72	B	592	572	13.99
73	B	515	498	11.40
74	B	419	405	0.01
75	B	363	351	0.01
76	B	329	318	0.34
77	B	125	120	0.95
78	B	37	35	0.08

Unscaled Zero Point Vibrational Energy (zpe) 52254.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 50509.5 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 B3LYP/cc-pVTZ

A	B	C
0.04472	0.01429	0.01262

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.847	-1.762	-1.479
C2	1.847	1.762	-1.479
C3	1.635	0.876	-0.428
C4	0.705	3.484	-0.255
C5	-1.383	-3.069	-1.397
C6	1.383	3.069	-1.397
C7	-1.635	-0.876	-0.428
C8	-0.705	-3.484	-0.255
C9	-0.956	-1.279	0.723
C10	0.956	1.279	0.723
C11	0.496	2.596	0.793
C12	-0.496	-2.596	0.793
C13	-0.705	-0.320	1.863
C14	0.705	0.320	1.863
H15	-2.378	-1.429	-2.362
H16	2.378	1.429	-2.362
H17	-1.551	-3.760	-2.212
H18	1.551	3.760	-2.212
H19	-1.999	0.140	-0.503
H20	1.999	-0.140	-0.503
H21	0.345	4.502	-0.178
H22	-0.345	-4.502	-0.178
H23	-0.026	2.932	1.681
H24	0.026	-2.932	1.681
H25	1.454	-0.474	1.845
H26	-1.454	0.474	1.845
H27	-0.833	-0.851	2.809
H28	0.833	0.851	2.809

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		5.1059	4.4934	5.9616	1.3897	5.8124	1.3911	2.4020	2.4242	4.6855	5.4447	2.7718	3.8152	4.6926	1.0823	5.3681	2.1490	6.5255	2.1437	4.2867	6.7633	3.3851	5.9448	3.8555	4.8583	4.0252	4.4995	5.6923
C2	5.1059		1.3911	2.4020	5.8124	1.3897	4.4934	5.9616	4.6855	2.4242	2.7718	5.4447	4.6926	3.8152	5.3681	1.0823	6.5255	2.1490	4.2867	2.1437	3.3851	6.7633	3.8555	5.9448	4.0252	4.8583	5.6923	4.4995
C3	4.4934	1.3911		2.7741	5.0610	2.4107	3.7094	4.9519	3.5608	1.3949	2.3963	4.2527	3.4861	2.5340	5.0157	2.1446	5.9018	3.3925	3.7078	1.0825	3.8564	5.7369	3.3806	4.6411	2.6495	3.8552	4.4216	3.3343
C4	5.9616	2.4020	2.7741		6.9726	1.3913	4.9519	7.1102	5.1385	2.4257	1.3897	6.2858	4.5768	3.8083	6.1717	3.3853	7.8363	2.1500	4.3077	3.8566	1.0823	8.0559	2.1422	6.7365	4.5431	4.2581	5.5274	4.0422
C5	1.3897	5.8124	5.0610	6.9726		6.7331	2.4107	1.3913	2.8074	5.3731	6.3577	2.4095	4.3184	5.1452	2.1472	5.9425	1.0819	7.4777	3.3883	4.5623	7.8614	2.1487	6.8798	3.3880	5.0288	4.8030	4.7866	6.1620
C6	5.8124	1.3897	2.4107	1.3913	6.7331		5.0610	6.9726	5.3731	2.8074	2.4095	6.3577	5.1452	4.3184	5.9425	2.1472	7.4777	1.0819	4.5623	3.3883	2.1487	7.8614	3.3880	6.8798	4.8030	5.0288	6.1620	4.7866
C7	1.3911	4.4934	3.7094	4.9519	2.4107	5.0610		2.7741	1.3949	3.5608	4.2527	2.3963	2.5340	3.4861	2.1446	5.0157	3.3925	5.9018	1.0825	3.7078	5.7369	3.8564	4.6411	3.3806	3.8552	2.6495	3.3343	4.4216
C8	2.4020	5.9616	4.9519	7.1102	1.3913	6.9726	2.7741		2.4257	5.1385	6.2858	1.3897	3.8083	4.5768	3.3853	6.1717	2.1500	7.8363	3.8566	4.3077	8.0559	1.0823	6.7365	2.1422	4.2581	4.5431	4.0422	5.5274
C9	2.4242	4.6855	3.5608	5.1385	2.8074	5.3731	1.3949	2.4257		3.1932	4.1384	1.3969	1.5111	2.5720	3.3999	5.2880	3.8893	6.3476	2.1453	3.3952	5.9937	3.4022	4.4174	2.1482	2.7772	2.1399	2.1331	3.4771
C10	4.6855	2.4242	1.3949	2.4257	5.3731	2.8074	3.5608	5.1385	3.1932		1.3969	4.1384	2.5720	1.5111	5.2880	3.3999	6.3476	3.8893	3.3952	2.1453	3.4022	5.9937	2.1482	4.4174	2.1399	2.7772	3.4771	2.1331
C11	5.4447	2.7718	2.3963	1.3897	6.3577	2.4095	4.2527	6.2858	4.1384	1.3969		5.2857	3.3300	2.5241	5.8662	3.8541	7.3226	3.3911	3.7324	3.3797	2.1445	7.2134	1.0837	5.6184	3.3837	3.0675	4.2087	2.6877
C12	2.7718	5.4447	4.2527	6.2858	2.4095	6.3577	2.3963	1.3897	1.3969	4.1384	5.2857		2.5241	3.3300	3.8541	5.8662	3.3911	7.3226	3.3797	3.7324	7.2134	2.1445	5.6184	1.0837	3.0675	3.3837	2.6877	4.2087
C13	3.8152	4.6926	3.4861	4.5768	4.3184	5.1452	2.5340	3.8083	1.5111	2.5720	3.3300	2.5241		1.5486	4.6775	5.5150	5.4003	6.1924	2.7352	3.5973	5.3403	4.6679	3.3267	2.7187	2.1648	1.0913	1.0924	2.1523
C14	4.6926	3.8152	2.5340	3.8083	5.1452	4.3184	3.4861	4.5768	2.5720	1.5111	2.5241	3.3300	1.5486		5.5150	4.6775	6.1924	5.4003	3.5973	2.7352	4.6679	5.3403	2.7187	3.3267	1.0913	2.1648	2.1523	1.0924
H15	1.0823	5.3681	5.0157	6.1717	2.1472	5.9425	2.1446	3.3853	3.3999	5.2880	5.8662	3.8541	4.6775	5.5150		5.5488	2.4779	6.5107	2.4625	4.9267	6.8825	4.2831	6.3953	4.9377	5.7696	4.7085	5.4273	6.4999
H16	5.3681	1.0823	2.1446	3.3853	5.9425	2.1472	5.0157	6.1717	5.2880	3.3999	3.8541	5.8662	5.5150	4.6775	5.5488		6.5107	2.4779	4.9267	2.4625	4.2831	6.8825	4.9377	6.3953	4.7085	5.7696	6.4999	5.4273
H17	2.1490	6.5255	5.9018	7.8363	1.0819	7.4777	3.3925	2.1500	3.8893	6.3476	7.3226	3.3911	5.4003	6.1924	2.4779	6.5107		8.1351	4.2823	5.3504	8.7180	2.4787	7.8913	4.2816	6.0237	5.8651	5.8474	7.2224
H18	6.5255	2.1490	3.3925	2.1500	7.4777	1.0819	5.9018	7.8363	6.3476	3.8893	3.3911	7.3226	6.1924	5.4003	6.5107	2.4779	8.1351		5.3504	4.2823	2.4787	8.7180	4.2816	7.8913	5.8651	6.0237	7.2224	5.8474
H19	2.1437	4.2867	3.7078	4.3077	3.3883	4.5623	1.0825	3.8566	2.1453	3.3952	3.7324	3.3797	2.7352	3.5973	2.4625	4.9267	4.2823	5.3504		4.0071	4.9624	4.9389	4.0565	4.2784	4.2198	2.4326	3.6478	4.4150
H20	4.2867	2.1437	1.0825	3.8566	4.5623	3.3883	3.7078	4.3077	3.3952	2.1453	3.3797	3.7324	3.5973	2.7352	4.9267	2.4625	5.3504	4.2823	4.0071		4.9389	4.9624	4.2784	4.0565	2.4326	4.2198	4.4150	3.6478
H21	6.7633	3.3851	3.8564	1.0823	7.8614	2.1487	5.7369	8.0559	5.9937	3.4022	2.1445	7.2134	5.3403	4.6679	6.8825	4.2831	8.7180	2.4787	4.9624	4.9389		9.0309	2.4616	7.6697	5.4849	4.8529	6.2423	4.7424
H22	3.3851	6.7633	5.7369	8.0559	2.1487	7.8614	3.8564	1.0823	3.4022	5.9937	7.2134	2.1445	4.6679	5.3403	4.2831	6.8825	2.4787	8.7180	4.9389	4.9624	9.0309		7.6697	2.4616	4.8529	5.4849	4.7424	6.2423
H23	5.9448	3.8555	3.3806	2.1422	6.8798	3.3880	4.6411	6.7365	4.4174	2.1482	1.0837	5.6184	3.3267	2.7187	6.3953	4.9377	7.8913	4.2816	4.0565	4.2784	2.4616	7.6697		5.8639	3.7171	2.8472	4.0292	2.5178
H24	3.8555	5.9448	4.6411	6.7365	3.3880	6.8798	3.3806	2.1422	2.1482	4.4174	5.6184	1.0837	2.7187	3.3267	4.9377	6.3953	4.2816	7.8913	4.2784	4.0565	7.6697	2.4616	5.8639		2.8472	3.7171	2.5178	4.0292
H25	4.8583	4.0252	2.6495	4.5431	5.0288	4.8030	3.8552	4.2581	2.7772	2.1399	3.3837	3.0675	2.1648	1.0913	5.7696	4.7085	6.0237	5.8651	4.2198	2.4326	5.4849	4.8529	3.7171	2.8472		3.0586	2.5108	1.7525
H26	4.0252	4.8583	3.8552	4.2581	4.8030	5.0288	2.6495	4.5431	2.1399	2.7772	3.0675	3.3837	1.0913	2.1648	4.7085	5.7696	5.8651	6.0237	2.4326	4.2198	4.8529	5.4849	2.8472	3.7171	3.0586		1.7525	2.5108
H27	4.4995	5.6923	4.4216	5.5274	4.7866	6.1620	3.3343	4.0422	2.1331	3.4771	4.2087	2.6877	1.0924	2.1523	5.4273	6.4999	5.8474	7.2224	3.6478	4.4150	6.2423	4.7424	4.0292	2.5178	2.5108	1.7525		2.3823
H28	5.6923	4.4995	3.3343	4.0422	6.1620	4.7866	4.4216	5.5274	3.4771	2.1331	2.6877	4.2087	2.1523	1.0924	6.4999	5.4273	7.2224	5.8474	4.4150	3.6478	4.7424	6.2423	2.5178	4.0292	1.7525	2.5108	2.3823

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.475		C1	C5	H17	120.282
C1	C7	C9	120.941		C1	C7	H19	119.610
C2	C3	C10	120.941		C2	C3	H20	119.610
C2	C6	C4	119.475		C2	C6	H18	120.282
C3	C2	C6	120.198		C3	C2	H16	119.716
C3	C10	C11	118.260		C3	C10	C14	121.332
C4	C6	H18	120.243		C4	C11	C10	121.035
C4	C11	H23	119.502		C5	C1	C7	120.198
C5	C1	H15	120.086		C5	C8	C12	120.091
C5	C8	H22	120.083		C6	C2	H16	120.086
C6	C4	C11	120.091		C6	C4	H21	120.083
C7	C1	H15	119.716		C7	C9	C12	118.260
C7	C9	C13	121.332		C8	C5	H17	120.243
C8	C12	C9	121.035		C8	C12	H24	119.502
C9	C7	H19	119.449		C9	C12	H24	119.461
C9	C13	C14	114.399		C9	C13	H26	109.575
C9	C13	H27	108.971		C10	C3	H20	119.449
C10	C11	H23	119.461		C10	C14	C13	114.399
C10	C14	H25	109.575		C10	C14	H28	108.971
C11	C4	H21	119.825		C11	C10	C14	120.404
C12	C8	H22	119.825		C12	C9	C13	120.404
C13	C14	H25	108.943		C13	C14	H28	107.918
C14	C13	H26	108.943		C14	C13	H27	107.918
H25	C14	H28	106.749		H26	C13	H27	106.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.102
2	C	-0.102
3	C	-0.124
4	C	-0.107
5	C	-0.120
6	C	-0.120
7	C	-0.124
8	C	-0.107
9	C	0.092
10	C	0.092
11	C	-0.141
12	C	-0.141
13	C	-0.195
14	C	-0.195
15	H	0.103
16	H	0.103
17	H	0.104
18	H	0.104
19	H	0.104
20	H	0.104
21	H	0.102
22	H	0.102
23	H	0.098
24	H	0.098
25	H	0.089
26	H	0.089
27	H	0.096
28	H	0.096

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	0.298	0.298
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -86.929 -3.984 0.000 y -3.984 -79.141 0.000 z 0.000 0.000 -78.202

Traceless   x y z x -8.257 -3.984 0.000 y -3.984 3.424 0.000 z 0.000 0.000 4.833

Polar 3z2-r2 9.665 x2-y2 -7.787 xy -3.984 xz 0.000 yz 0.000

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

	x	y	z
x	16.242	-0.210	0.000
y	-0.210	27.165	0.000
z	0.000	0.000	23.413

<r²> (average value of r²) Ų

<r2>	859.014
(<r2>)1/2	29.309