All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-541.929308
Energy at 298.15K	-541.943844
HF Energy	-541.929308
Nuclear repulsion energy	798.810724

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/6-31G*

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	3208	3081	22.35
2	A	3197	3070	6.46
3	A	3188	3062	22.23
4	A	3179	3053	0.11
5	A	3169	3043	16.63
6	A	3079	2957	20.03
7	A	3046	2925	47.43
8	A	1666	1600	1.53
9	A	1644	1578	0.42
10	A	1547	1485	7.93
11	A	1521	1460	0.49
12	A	1502	1442	3.60
13	A	1381	1326	1.96
14	A	1365	1311	0.13
15	A	1345	1291	0.39
16	A	1257	1207	1.02
17	A	1225	1177	0.49
18	A	1215	1167	0.72
19	A	1192	1145	0.01
20	A	1120	1075	3.27
21	A	1060	1018	1.49
22	A	1023	982	0.22
23	A	1018	978	0.02
24	A	993	954	0.10
25	A	967	928	0.01
26	A	952	914	0.23
27	A	921	884	0.31
28	A	862	828	0.01
29	A	781	750	4.09
30	A	756	726	2.80
31	A	717	688	5.95
32	A	637	611	0.02
33	A	549	527	2.31
34	A	486	466	0.14
35	A	419	402	0.00
36	A	369	354	0.07
37	A	228	219	0.30
38	A	121	116	0.02
39	A	46	44	0.01
40	A	31	30	0.00
41	B	3208	3080	15.98
42	B	3197	3070	81.64
43	B	3189	3062	4.33
44	B	3179	3053	2.64
45	B	3169	3043	3.16
46	B	3091	2969	34.24
47	B	3039	2918	16.06
48	B	1665	1599	6.17
49	B	1644	1579	1.11
50	B	1548	1487	10.15
51	B	1515	1455	6.21
52	B	1502	1442	8.30
53	B	1392	1337	14.00
54	B	1370	1316	0.45
55	B	1360	1306	0.12
56	B	1229	1181	1.58
57	B	1214	1166	0.45
58	B	1192	1145	0.05
59	B	1180	1133	1.43
60	B	1103	1060	6.18
61	B	1059	1017	3.13
62	B	1018	978	0.50
63	B	994	955	0.74
64	B	968	929	0.57
65	B	959	921	4.34
66	B	908	872	0.64
67	B	862	827	0.00
68	B	785	754	4.02
69	B	771	740	36.62
70	B	716	688	44.32
71	B	637	612	0.15
72	B	591	568	9.62
73	B	514	493	8.47
74	B	419	402	0.06
75	B	365	350	0.04
76	B	327	314	0.30
77	B	125	120	0.74
78	B	35	34	0.13

Unscaled Zero Point Vibrational Energy (zpe) 52508.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 50423.9 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 B3LYP/6-31G*

A	B	C
0.04442	0.01436	0.01259

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.837	-1.742	-1.491
C2	1.837	1.742	-1.491
C3	1.626	0.859	-0.428
C4	0.707	3.486	-0.262
C5	-1.378	-3.058	-1.412
C6	1.378	3.058	-1.412
C7	-1.626	-0.859	-0.428
C8	-0.707	-3.486	-0.262
C9	-0.956	-1.275	0.731
C10	0.956	1.275	0.731
C11	0.501	2.600	0.797
C12	-0.501	-2.600	0.797
C13	-0.707	-0.320	1.882
C14	0.707	0.320	1.882
H15	-2.361	-1.399	-2.379
H16	2.361	1.399	-2.379
H17	-1.544	-3.747	-2.237
H18	1.544	3.747	-2.237
H19	-1.984	0.165	-0.499
H20	1.984	-0.165	-0.499
H21	0.350	4.510	-0.188
H22	-0.350	-4.510	-0.188
H23	-0.016	2.945	1.692
H24	0.016	-2.945	1.692
H25	1.457	-0.480	1.867
H26	-1.457	0.480	1.867
H27	-0.837	-0.855	2.832
H28	0.837	0.855	2.832

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		5.0627	4.4596	5.9419	1.3966	5.7777	1.3975	2.4140	2.4352	4.6731	5.4361	2.7853	3.8308	4.7009	1.0875	5.3177	2.1594	6.4893	2.1544	4.2508	6.7504	3.4019	5.9502	3.8741	4.8701	4.0444	4.5240	5.7075
C2	5.0627		1.3975	2.4140	5.7777	1.3966	4.4596	5.9419	4.6731	2.4352	2.7853	5.4361	4.7009	3.8308	5.3177	1.0875	6.4893	2.1594	4.2508	2.1544	3.4019	6.7504	3.8741	5.9502	4.0444	4.8701	5.7075	4.5240
C3	4.4596	1.3975		2.7876	5.0340	2.4220	3.6784	4.9347	3.5448	1.4016	2.4081	4.2417	3.4886	2.5438	4.9808	2.1543	5.8770	3.4085	3.6771	1.0876	3.8751	5.7269	3.3966	4.6426	2.6627	3.8622	4.4304	3.3533
C4	5.9419	2.4140	2.7876		6.9638	1.3980	4.9347	7.1136	5.1398	2.4368	1.3962	6.2947	4.5915	3.8242	6.1445	3.4021	7.8279	2.1603	4.2807	3.8752	1.0875	8.0662	2.1530	6.7562	4.5639	4.2723	5.5501	4.0630
C5	1.3966	5.7777	5.0340	6.9638		6.7088	2.4220	1.3980	2.8199	5.3682	6.3585	2.4207	4.3361	5.1586	2.1581	5.8978	1.0872	7.4517	3.4047	4.5285	7.8594	2.1593	6.8937	3.4044	5.0435	4.8251	4.8116	6.1831
C6	5.7777	1.3966	2.4220	1.3980	6.7088		5.0340	6.9638	5.3682	2.8199	2.4207	6.3585	5.1586	4.3361	5.8978	2.1581	7.4517	1.0872	4.5285	3.4047	2.1593	7.8594	3.4044	6.8937	4.8251	5.0435	6.1831	4.8116
C7	1.3975	4.4596	3.6784	4.9347	2.4220	5.0340		2.7876	1.4016	3.5448	4.2417	2.4081	2.5438	3.4886	2.1543	4.9808	3.4085	5.8770	1.0876	3.6771	5.7269	3.8751	4.6426	3.3966	3.8622	2.6627	3.3533	4.4304
C8	2.4140	5.9419	4.9347	7.1136	1.3980	6.9638	2.7876		2.4368	5.1398	6.2947	1.3962	3.8242	4.5915	3.4021	6.1445	2.1603	7.8279	3.8752	4.2807	8.0662	1.0875	6.7562	2.1530	4.2723	4.5639	4.0630	5.5501
C9	2.4352	4.6731	3.5448	5.1398	2.8199	5.3682	1.4016	2.4368		3.1871	4.1405	1.4034	1.5163	2.5757	3.4156	5.2755	3.9071	6.3464	2.1549	3.3749	6.0018	3.4179	4.4283	2.1578	2.7831	2.1499	2.1450	3.4877
C10	4.6731	2.4352	1.4016	2.4368	5.3682	2.8199	3.5448	5.1398	3.1871		1.4034	4.1405	2.5757	1.5163	5.2755	3.4156	6.3464	3.9071	3.3749	2.1549	3.4179	6.0018	2.1578	4.4283	2.1499	2.7831	3.4877	2.1450
C11	5.4361	2.7853	2.4081	1.3962	6.3585	2.4207	4.2417	6.2947	4.1405	1.4034		5.2964	3.3411	2.5343	5.8544	3.8727	7.3262	3.4071	3.7126	3.3956	2.1544	7.2291	1.0889	5.6376	3.3988	3.0777	4.2274	2.7012
C12	2.7853	5.4361	4.2417	6.2947	2.4207	6.3585	2.4081	1.3962	1.4034	4.1405	5.2964		2.5343	3.3411	3.8727	5.8544	3.4071	7.3262	3.3956	3.7126	7.2291	2.1544	5.6376	1.0889	3.0777	3.3988	2.7012	4.2274
C13	3.8308	4.7009	3.4886	4.5915	4.3361	5.1586	2.5438	3.8242	1.5163	2.5757	3.3411	2.5343		1.5522	4.6971	5.5255	5.4233	6.2106	2.7451	3.5969	5.3605	4.6879	3.3420	2.7293	2.1703	1.0966	1.0977	2.1601
C14	4.7009	3.8308	2.5438	3.8242	5.1586	4.3361	3.4886	4.5915	2.5757	1.5163	2.5343	3.3411	1.5522		5.5255	4.6971	6.2106	5.4233	3.5969	2.7451	4.6879	5.3605	2.7293	3.3420	1.0966	2.1703	2.1601	1.0977
H15	1.0875	5.3177	4.9808	6.1445	2.1581	5.8978	2.1543	3.4021	3.4156	5.2755	5.8544	3.8727	4.6971	5.5255		5.4891	2.4904	6.4614	2.4748	4.8930	6.8609	4.3046	6.3985	4.9616	5.7844	4.7311	5.4565	6.5164
H16	5.3177	1.0875	2.1543	3.4021	5.8978	2.1581	4.9808	6.1445	5.2755	3.4156	3.8727	5.8544	5.5255	4.6971	5.4891		6.4614	2.4904	4.8930	2.4748	4.3046	6.8609	4.9616	6.3985	4.7311	5.7844	6.5164	5.4565
H17	2.1594	6.4893	5.8770	7.8279	1.0872	7.4517	3.4085	2.1603	3.9071	6.3464	7.3262	3.4071	5.4233	6.2106	2.4904	6.4614		8.1050	4.3032	5.3194	8.7159	2.4910	7.9085	4.3026	6.0432	5.8924	5.8777	7.2483
H18	6.4893	2.1594	3.4085	2.1603	7.4517	1.0872	5.8770	7.8279	6.3464	3.9071	3.4071	7.3262	6.2106	5.4233	6.4614	2.4904	8.1050		5.3194	4.3032	2.4910	8.7159	4.3026	7.9085	5.8924	6.0432	7.2483	5.8777
H19	2.1544	4.2508	3.6771	4.2807	3.4047	4.5285	1.0876	3.8752	2.1549	3.3749	3.7126	3.3956	2.7451	3.5969	2.4748	4.8930	4.3032	5.3194		3.9820	4.9423	4.9627	4.0494	4.2978	4.2259	2.4446	3.6674	4.4188
H20	4.2508	2.1544	1.0876	3.8752	4.5285	3.4047	3.6771	4.2807	3.3749	2.1549	3.3956	3.7126	3.5969	2.7451	4.8930	2.4748	5.3194	4.3032	3.9820		4.9627	4.9423	4.2978	4.0494	2.4446	4.2259	4.4188	3.6674
H21	6.7504	3.4019	3.8751	1.0875	7.8594	2.1593	5.7269	8.0662	6.0018	3.4179	2.1544	7.2291	5.3605	4.6879	6.8609	4.3046	8.7159	2.4910	4.9423	4.9627		9.0480	2.4740	7.6957	5.5098	4.8717	6.2707	4.7659
H22	3.4019	6.7504	5.7269	8.0662	2.1593	7.8594	3.8751	1.0875	3.4179	6.0018	7.2291	2.1544	4.6879	5.3605	4.3046	6.8609	2.4910	8.7159	4.9627	4.9423	9.0480		7.6957	2.4740	4.8717	5.5098	4.7659	6.2707
H23	5.9502	3.8741	3.3966	2.1530	6.8937	3.4044	4.6426	6.7562	4.4283	2.1578	1.0889	5.6376	3.3420	2.7293	6.3985	4.9616	7.9085	4.3026	4.0494	4.2978	2.4740	7.6957		5.8892	3.7324	2.8600	4.0513	2.5278
H24	3.8741	5.9502	4.6426	6.7562	3.4044	6.8937	3.3966	2.1530	2.1578	4.4283	5.6376	1.0889	2.7293	3.3420	4.9616	6.3985	4.3026	7.9085	4.2978	4.0494	7.6957	2.4740	5.8892		2.8600	3.7324	2.5278	4.0513
H25	4.8701	4.0444	2.6627	4.5639	5.0435	4.8251	3.8622	4.2723	2.7831	2.1499	3.3988	3.0777	2.1703	1.0966	5.7844	4.7311	6.0432	5.8924	4.2259	2.4446	5.5098	4.8717	3.7324	2.8600		3.0684	2.5164	1.7604
H26	4.0444	4.8701	3.8622	4.2723	4.8251	5.0435	2.6627	4.5639	2.1499	2.7831	3.0777	3.3988	1.0966	2.1703	4.7311	5.7844	5.8924	6.0432	2.4446	4.2259	4.8717	5.5098	2.8600	3.7324	3.0684		1.7604	2.5164
H27	4.5240	5.7075	4.4304	5.5501	4.8116	6.1831	3.3533	4.0630	2.1450	3.4877	4.2274	2.7012	1.0977	2.1601	5.4565	6.5164	5.8777	7.2483	3.6674	4.4188	6.2707	4.7659	4.0513	2.5278	2.5164	1.7604		2.3935
H28	5.7075	4.5240	3.3533	4.0630	6.1831	4.8116	4.4304	5.5501	3.4877	2.1450	2.7012	4.2274	2.1601	1.0977	6.5164	5.4565	7.2483	5.8777	4.4188	3.6674	4.7659	6.2707	2.5278	4.0513	1.7604	2.5164	2.3935

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.497		C1	C5	H17	120.272
C1	C7	C9	120.922		C1	C7	H19	119.683
C2	C3	C10	120.922		C2	C3	H20	119.683
C2	C6	C4	119.497		C2	C6	H18	120.272
C3	C2	C6	120.186		C3	C2	H16	119.691
C3	C10	C11	118.301		C3	C10	C14	121.293
C4	C6	H18	120.230		C4	C11	C10	121.017
C4	C11	H23	119.571		C5	C1	C7	120.186
C5	C1	H15	120.122		C5	C8	C12	120.077
C5	C8	H22	120.118		C6	C2	H16	120.122
C6	C4	C11	120.077		C6	C4	H21	120.118
C7	C1	H15	119.691		C7	C9	C12	118.301
C7	C9	C13	121.293		C8	C5	H17	120.230
C8	C12	C9	121.017		C8	C12	H24	119.571
C9	C7	H19	119.395		C9	C12	H24	119.411
C9	C13	C14	114.148		C9	C13	H26	109.688
C9	C13	H27	109.241		C10	C3	H20	119.395
C10	C11	H23	119.411		C10	C14	C13	114.148
C10	C14	H25	109.688		C10	C14	H28	109.241
C11	C4	H21	119.804		C11	C10	C14	120.401
C12	C8	H22	119.804		C12	C9	C13	120.401
C13	C14	H25	108.821		C13	C14	H28	107.976
C14	C13	H26	108.821		C14	C13	H27	107.976
H25	C14	H28	106.692		H26	C13	H27	106.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.129
2	C	-0.129
3	C	-0.176
4	C	-0.128
5	C	-0.132
6	C	-0.132
7	C	-0.176
8	C	-0.128
9	C	0.176
10	C	0.176
11	C	-0.184
12	C	-0.184
13	C	-0.346
14	C	-0.346
15	H	0.128
16	H	0.128
17	H	0.126
18	H	0.126
19	H	0.130
20	H	0.130
21	H	0.126
22	H	0.126
23	H	0.120
24	H	0.120
25	H	0.146
26	H	0.146
27	H	0.143
28	H	0.143

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	0.221	0.221
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -85.147 -3.647 0.000 y -3.647 -77.166 0.000 z 0.000 0.000 -76.495

Traceless   x y z x -8.316 -3.647 0.000 y -3.647 3.655 0.000 z 0.000 0.000 4.661

Polar 3z2-r2 9.322 x2-y2 -7.980 xy -3.647 xz 0.000 yz 0.000

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

	x	y	z
x	12.649	-0.980	0.000
y	-0.980	24.929	0.000
z	0.000	0.000	21.440

<r²> (average value of r²) Ų

<r2>	858.226
(<r2>)1/2	29.295