All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-542.133520
Energy at 298.15K	-542.148172
HF Energy	-542.133520
Nuclear repulsion energy	800.429394

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/Def2TZVPP

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	3193	3074	15.03
2	A	3182	3063	6.40
3	A	3174	3055	14.10
4	A	3165	3046	0.01
5	A	3155	3037	12.96
6	A	3063	2949	16.67
7	A	3033	2919	44.30
8	A	1648	1586	2.24
9	A	1626	1565	0.51
10	A	1534	1476	8.73
11	A	1495	1440	0.10
12	A	1489	1433	4.70
13	A	1374	1322	0.77
14	A	1350	1299	0.47
15	A	1326	1276	0.14
16	A	1247	1200	1.40
17	A	1214	1169	0.60
18	A	1207	1161	1.08
19	A	1183	1139	0.00
20	A	1112	1071	3.93
21	A	1055	1015	2.45
22	A	1024	985	0.00
23	A	1013	975	0.08
24	A	1004	966	0.13
25	A	990	953	0.00
26	A	947	912	0.51
27	A	930	895	0.24
28	A	864	832	0.06
29	A	784	754	5.68
30	A	756	728	2.58
31	A	720	693	11.54
32	A	639	615	0.02
33	A	551	530	3.00
34	A	485	467	0.59
35	A	419	403	0.00
36	A	368	354	0.17
37	A	226	218	0.41
38	A	122	118	0.04
39	A	45	44	0.01
40	A	33	32	0.00
41	B	3193	3074	13.38
42	B	3182	3063	56.00
43	B	3174	3055	3.34
44	B	3165	3046	3.55
45	B	3155	3037	2.91
46	B	3076	2961	30.63
47	B	3026	2913	13.71
48	B	1647	1585	8.64
49	B	1626	1565	1.28
50	B	1535	1477	12.48
51	B	1490	1435	6.86
52	B	1490	1434	9.48
53	B	1377	1326	7.62
54	B	1367	1316	0.31
55	B	1341	1291	0.18
56	B	1223	1177	1.35
57	B	1206	1161	0.20
58	B	1184	1139	0.07
59	B	1169	1125	1.34
60	B	1096	1055	8.66
61	B	1054	1014	4.68
62	B	1023	985	0.06
63	B	1005	968	0.52
64	B	990	953	0.23
65	B	965	929	5.57
66	B	911	877	0.45
67	B	864	831	0.02
68	B	785	756	6.33
69	B	772	743	39.61
70	B	719	692	70.55
71	B	639	615	0.13
72	B	591	569	14.82
73	B	515	496	11.93
74	B	419	403	0.01
75	B	363	349	0.01
76	B	330	317	0.34
77	B	125	120	1.00
78	B	38	36	0.08

Unscaled Zero Point Vibrational Energy (zpe) 52284.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 50328.6 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 B3LYP/Def2TZVPP

A	B	C
0.04468	0.01428	0.01262

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.851	-1.763	-1.478
C2	1.851	1.763	-1.478
C3	1.638	0.877	-0.427
C4	0.705	3.485	-0.256
C5	-1.385	-3.070	-1.397
C6	1.385	3.070	-1.397
C7	-1.638	-0.877	-0.427
C8	-0.705	-3.485	-0.256
C9	-0.957	-1.279	0.723
C10	0.957	1.279	0.723
C11	0.495	2.596	0.792
C12	-0.495	-2.596	0.792
C13	-0.705	-0.319	1.863
C14	0.705	0.319	1.863
H15	-2.384	-1.431	-2.360
H16	2.384	1.431	-2.360
H17	-1.554	-3.762	-2.212
H18	1.554	3.762	-2.212
H19	-2.003	0.139	-0.501
H20	2.003	-0.139	-0.501
H21	0.344	4.502	-0.179
H22	-0.344	-4.502	-0.179
H23	-0.028	2.931	1.680
H24	0.028	-2.931	1.680
H25	1.454	-0.475	1.844
H26	-1.454	0.475	1.844
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		5.1135	4.5004	5.9645	1.3901	5.8178	1.3915	2.4025	2.4247	4.6889	5.4465	2.7724	3.8158	4.6943	1.0825	5.3776	2.1495	6.5313	2.1441	4.2956	6.7651	3.3858	5.9447	3.8563	4.8605	4.0256	4.4997	5.6938
C2	5.1135		1.3915	2.4025	5.8178	1.3901	4.5004	5.9645	4.6889	2.4247	2.7724	5.4465	4.6943	3.8158	5.3776	1.0825	6.5313	2.1495	4.2956	2.1441	3.3858	6.7651	3.8563	5.9447	4.0256	4.8605	5.6938	4.4997
C3	4.5004	1.3915		2.7746	5.0659	2.4113	3.7160	4.9545	3.5641	1.3952	2.3968	4.2543	3.4877	2.5343	5.0239	2.1450	5.9069	3.3933	3.7161	1.0827	3.8572	5.7384	3.3813	4.6406	2.6493	3.8573	4.4228	3.3341
C4	5.9645	2.4025	2.7746		6.9745	1.3916	4.9545	7.1110	5.1393	2.4263	1.3900	6.2860	4.5770	3.8089	6.1755	3.3860	7.8385	2.1505	4.3117	3.8574	1.0825	8.0562	2.1426	6.7359	4.5440	4.2582	5.5276	4.0429
C5	1.3901	5.8178	5.0659	6.9745		6.7367	2.4113	1.3916	2.8081	5.3753	6.3587	2.4101	4.3191	5.1463	2.1477	5.9494	1.0821	7.4818	3.3890	4.5691	7.8625	2.1491	6.8796	3.3887	5.0302	4.8038	4.7872	6.1631
C6	5.8178	1.3901	2.4113	1.3916	6.7367		5.0659	6.9745	5.3753	2.8081	2.4101	6.3587	5.1463	4.3191	5.9494	2.1477	7.4818	1.0821	4.5691	3.3890	2.1491	7.8625	3.3887	6.8796	4.8038	5.0302	6.1631	4.7872
C7	1.3915	4.5004	3.7160	4.9545	2.4113	5.0659		2.7746	1.3952	3.5641	4.2543	2.3968	2.5343	3.4877	2.1450	5.0239	3.3933	5.9069	1.0827	3.7161	5.7384	3.8572	4.6406	3.3813	3.8573	2.6493	3.3341	4.4228
C8	2.4025	5.9645	4.9545	7.1110	1.3916	6.9745	2.7746		2.4263	5.1393	6.2860	1.3900	3.8089	4.5770	3.3860	6.1755	2.1505	7.8385	3.8574	4.3117	8.0562	1.0825	6.7359	2.1426	4.2582	4.5440	4.0429	5.5276
C9	2.4247	4.6889	3.5641	5.1393	2.8081	5.3753	1.3952	2.4263		3.1944	4.1385	1.3972	1.5111	2.5722	3.4006	5.2923	3.8903	6.3500	2.1458	3.4000	5.9940	3.4029	4.4164	2.1487	2.7778	2.1400	2.1330	3.4772
C10	4.6889	2.4247	1.3952	2.4263	5.3753	2.8081	3.5641	5.1393	3.1944		1.3972	4.1385	2.5722	1.5111	5.2923	3.4006	6.3500	3.8903	3.4000	2.1458	3.4029	5.9940	2.1487	4.4164	2.1400	2.7778	3.4772	2.1330
C11	5.4465	2.7724	2.3968	1.3900	6.3587	2.4101	4.2543	6.2860	4.1385	1.3972		5.2853	3.3296	2.5244	5.8688	3.8549	7.3240	3.3919	3.7352	3.3804	2.1449	7.2133	1.0839	5.6175	3.3844	3.0669	4.2084	2.6882
C12	2.7724	5.4465	4.2543	6.2860	2.4101	6.3587	2.3968	1.3900	1.3972	4.1385	5.2853		2.5244	3.3296	3.8549	5.8688	3.3919	7.3240	3.3804	3.7352	7.2133	2.1449	5.6175	1.0839	3.0669	3.3844	2.6882	4.2084
C13	3.8158	4.6943	3.4877	4.5770	4.3191	5.1463	2.5343	3.8089	1.5111	2.5722	3.3296	2.5244		1.5484	4.6783	5.5172	5.4013	6.1937	2.7356	3.5997	5.3402	4.6687	3.3255	2.7191	2.1649	1.0915	1.0926	2.1521
C14	4.6943	3.8158	2.5343	3.8089	5.1463	4.3191	3.4877	4.5770	2.5722	1.5111	2.5244	3.3296	1.5484		5.5172	4.6783	6.1937	5.4013	3.5997	2.7356	4.6687	5.3402	2.7191	3.3255	1.0915	2.1649	2.1521	1.0926
H15	1.0825	5.3776	5.0239	6.1755	2.1477	5.9494	2.1450	3.3860	3.4006	5.2923	5.8688	3.8549	4.6783	5.5172		5.5607	2.4784	6.5183	2.4629	4.9368	6.8850	4.2841	6.3956	4.9387	5.7723	4.7089	5.4275	6.5019
H16	5.3776	1.0825	2.1450	3.3860	5.9494	2.1477	5.0239	6.1755	5.2923	3.4006	3.8549	5.8688	5.5172	4.6783	5.5607		6.5183	2.4784	4.9368	2.4629	4.2841	6.8850	4.9387	6.3956	4.7089	5.7723	6.5019	5.4275
H17	2.1495	6.5313	5.9069	7.8385	1.0821	7.4818	3.3933	2.1505	3.8903	6.3500	7.3240	3.3919	5.4013	6.1937	2.4784	6.5183		8.1395	4.2832	5.3573	8.7194	2.4793	7.8913	4.2825	6.0252	5.8660	5.8482	7.2236
H18	6.5313	2.1495	3.3933	2.1505	7.4818	1.0821	5.9069	7.8385	6.3500	3.8903	3.3919	7.3240	6.1937	5.4013	6.5183	2.4784	8.1395		5.3573	4.2832	2.4793	8.7194	4.2825	7.8913	5.8660	6.0252	7.2236	5.8482
H19	2.1441	4.2956	3.7161	4.3117	3.3890	4.5691	1.0827	3.8574	2.1458	3.4000	3.7352	3.3804	2.7356	3.5997	2.4629	4.9368	4.2832	5.3573		4.0165	4.9650	4.9399	4.0566	4.2793	4.2227	2.4322	3.6476	4.4170
H20	4.2956	2.1441	1.0827	3.8574	4.5691	3.3890	3.7161	4.3117	3.4000	2.1458	3.3804	3.7352	3.5997	2.7356	4.9368	2.4629	5.3573	4.2832	4.0165		4.9399	4.9650	4.2793	4.0566	2.4322	4.2227	4.4170	3.6476
H21	6.7651	3.3858	3.8572	1.0825	7.8625	2.1491	5.7384	8.0562	5.9940	3.4029	2.1449	7.2133	5.3402	4.6687	6.8850	4.2841	8.7194	2.4793	4.9650	4.9399		9.0310	2.4621	7.6691	5.4860	4.8525	6.2423	4.7434
H22	3.3858	6.7651	5.7384	8.0562	2.1491	7.8625	3.8572	1.0825	3.4029	5.9940	7.2133	2.1449	4.6687	5.3402	4.2841	6.8850	2.4793	8.7194	4.9399	4.9650	9.0310		7.6691	2.4621	4.8525	5.4860	4.7434	6.2423
H23	5.9447	3.8563	3.3813	2.1426	6.8796	3.3887	4.6406	6.7359	4.4164	2.1487	1.0839	5.6175	3.3255	2.7191	6.3956	4.9387	7.8913	4.2825	4.0566	4.2793	2.4621	7.6691		5.8629	3.7181	2.8452	4.0282	2.5189
H24	3.8563	5.9447	4.6406	6.7359	3.3887	6.8796	3.3813	2.1426	2.1487	4.4164	5.6175	1.0839	2.7191	3.3255	4.9387	6.3956	4.2825	7.8913	4.2793	4.0566	7.6691	2.4621	5.8629		2.8452	3.7181	2.5189	4.0282
H25	4.8605	4.0256	2.6493	4.5440	5.0302	4.8038	3.8573	4.2582	2.7778	2.1400	3.3844	3.0669	2.1649	1.0915	5.7723	4.7089	6.0252	5.8660	4.2227	2.4322	5.4860	4.8525	3.7181	2.8452		3.0590	2.5107	1.7527
H26	4.0256	4.8605	3.8573	4.2582	4.8038	5.0302	2.6493	4.5440	2.1400	2.7778	3.0669	3.3844	1.0915	2.1649	4.7089	5.7723	5.8660	6.0252	2.4322	4.2227	4.8525	5.4860	2.8452	3.7181	3.0590		1.7527	2.5107
H27	4.4997	5.6938	4.4228	5.5276	4.7872	6.1631	3.3341	4.0429	2.1330	3.4772	4.2084	2.6882	1.0926	2.1521	5.4275	6.5019	5.8482	7.2236	3.6476	4.4170	6.2423	4.7434	4.0282	2.5189	2.5107	1.7527		2.3818
H28	5.6938	4.4997	3.3341	4.0429	6.1631	4.7872	4.4228	5.5276	3.4772	2.1330	2.6882	4.2084	2.1521	1.0926	6.5019	5.4275	7.2236	5.8482	4.4170	3.6476	4.7434	6.2423	2.5189	4.0282	1.7527	2.5107	2.3818

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.471		C1	C5	H17	120.284
C1	C7	C9	120.944		C1	C7	H19	119.603
C2	C3	C10	120.944		C2	C3	H20	119.603
C2	C6	C4	119.471		C2	C6	H18	120.284
C3	C2	C6	120.199		C3	C2	H16	119.714
C3	C10	C11	118.257		C3	C10	C14	121.333
C4	C6	H18	120.245		C4	C11	C10	121.037
C4	C11	H23	119.496		C5	C1	C7	120.199
C5	C1	H15	120.087		C5	C8	C12	120.092
C5	C8	H22	120.084		C6	C2	H16	120.087
C6	C4	C11	120.092		C6	C4	H21	120.084
C7	C1	H15	119.714		C7	C9	C12	118.257
C7	C9	C13	121.333		C8	C5	H17	120.245
C8	C12	C9	121.037		C8	C12	H24	119.496
C9	C7	H19	119.453		C9	C12	H24	119.465
C9	C13	C14	114.427		C9	C13	H26	109.571
C9	C13	H27	108.953		C10	C3	H20	119.453
C10	C11	H23	119.465		C10	C14	C13	114.427
C10	C14	H25	109.571		C10	C14	H28	108.953
C11	C4	H21	119.823		C11	C10	C14	120.406
C12	C8	H22	119.823		C12	C9	C13	120.406
C13	C14	H25	108.954		C13	C14	H28	107.903
C14	C13	H26	108.954		C14	C13	H27	107.903
H25	C14	H28	106.744		H26	C13	H27	106.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.118
2	C	-0.118
3	C	-0.145
4	C	-0.127
5	C	-0.133
6	C	-0.133
7	C	-0.145
8	C	-0.127
9	C	0.048
10	C	0.048
11	C	-0.178
12	C	-0.178
13	C	-0.098
14	C	-0.098
15	H	0.124
16	H	0.124
17	H	0.124
18	H	0.124
19	H	0.120
20	H	0.120
21	H	0.123
22	H	0.123
23	H	0.115
24	H	0.115
25	H	0.071
26	H	0.071
27	H	0.075
28	H	0.075

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	0.325	0.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -87.291 -4.102 0.000 y -4.102 -79.508 0.000 z 0.000 0.000 -78.441

Traceless   x y z x -8.316 -4.102 0.000 y -4.102 3.357 0.000 z 0.000 0.000 4.958

Polar 3z2-r2 9.917 x2-y2 -7.782 xy -4.102 xz 0.000 yz 0.000

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

	x	y	z
x	17.349	0.083	0.000
y	0.083	27.638	0.000
z	0.000	0.000	23.845

<r²> (average value of r²) Ų

<r2>	859.748
(<r2>)1/2	29.321