All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-539.020356
Energy at 298.15K
HF Energy	-539.020356
Nuclear repulsion energy	818.578665

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 LSDA/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	3123	3089	7.71
2	A	3111	3077	4.47
3	A	3102	3068	2.98
4	A	3088	3054	0.51
5	A	3080	3047	9.98
6	A	3009	2976	16.10
7	A	2961	2929	24.19
8	A	1640	1622	2.14
9	A	1618	1601	0.25
10	A	1495	1478	12.79
11	A	1452	1436	4.26
12	A	1412	1396	3.69
13	A	1399	1383	1.58
14	A	1303	1288	1.02
15	A	1277	1263	0.67
16	A	1220	1207	1.09
17	A	1170	1157	4.55
18	A	1154	1142	2.39
19	A	1134	1122	0.00
20	A	1081	1069	5.75
21	A	1041	1029	3.38
22	A	1005	994	0.05
23	A	1000	989	0.01
24	A	969	958	0.05
25	A	946	936	0.01
26	A	937	927	0.34
27	A	889	879	0.19
28	A	824	815	0.15
29	A	773	765	1.06
30	A	751	742	1.02
31	A	695	688	6.21
32	A	619	612	0.05
33	A	533	527	1.83
34	A	484	479	0.41
35	A	403	398	0.01
36	A	364	360	0.07
37	A	227	225	0.27
38	A	108	107	0.03
39	A	53	53	0.00
40	A	34	34	0.00
41	B	3122	3088	7.43
42	B	3111	3077	19.85
43	B	3102	3068	0.30
44	B	3088	3054	6.18
45	B	3080	3047	0.92
46	B	3018	2985	16.17
47	B	2962	2930	12.37
48	B	1639	1621	6.31
49	B	1619	1601	0.78
50	B	1497	1480	13.58
51	B	1452	1436	9.97
52	B	1404	1388	8.56
53	B	1399	1384	4.88
54	B	1320	1306	2.60
55	B	1298	1284	0.17
56	B	1203	1190	0.44
57	B	1155	1142	0.49
58	B	1135	1122	0.04
59	B	1123	1111	2.08
60	B	1068	1056	12.42
61	B	1040	1029	5.21
62	B	1003	992	0.64
63	B	969	959	0.30
64	B	947	936	0.28
65	B	927	917	6.17
66	B	875	865	0.48
67	B	824	815	0.03
68	B	778	770	6.08
69	B	750	742	20.10
70	B	696	688	92.75
71	B	619	612	0.39
72	B	577	571	22.06
73	B	503	498	13.44
74	B	400	396	0.14
75	B	354	350	0.25
76	B	312	309	0.41
77	B	116	115	1.38
78	B	13	12	0.21

Unscaled Zero Point Vibrational Energy (zpe) 50989.6 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 50433.9 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 LSDA/cc-pVTZ

A	B	C
0.04459	0.01635	0.01373

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.301	-1.767	-1.533
C2	1.301	1.767	-1.533
C3	1.297	0.932	-0.431
C4	0.131	3.431	-0.273
C5	-0.717	-3.019	-1.458
C6	0.717	3.019	-1.458
C7	-1.297	-0.932	-0.431
C8	-0.131	-3.431	-0.273
C9	-0.714	-1.333	0.764
C10	0.714	1.333	0.764
C11	0.131	2.592	0.826
C12	-0.131	-2.592	0.826
C13	-0.642	-0.414	1.929
C14	0.642	0.414	1.929
H15	-1.765	-1.434	-2.464
H16	1.765	1.434	-2.464
H17	-0.721	-3.680	-2.327
H18	0.721	3.680	-2.327
H19	-1.747	0.063	-0.492
H20	1.747	-0.063	-0.492
H21	-0.326	4.420	-0.204
H22	0.326	-4.420	-0.204
H23	-0.329	2.919	1.764
H24	0.329	-2.919	1.764
H25	1.505	-0.273	1.921
H26	-1.505	0.273	1.921
H27	-0.694	-0.993	2.865
H28	0.694	0.993	2.865

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		4.3883	3.9047	5.5364	1.3834	5.1940	1.3831	2.3924	2.4100	4.3532	5.1592	2.7594	3.7752	4.5299	1.0920	4.5292	2.1508	5.8640	2.1521	3.6433	6.4028	3.3842	5.8115	3.8540	4.6939	4.0166	4.5071	5.5625
C2	4.3883		1.3831	2.3924	5.1940	1.3834	3.9047	5.5364	4.3532	2.4100	2.7594	5.1592	4.5299	3.7752	4.5292	1.0920	5.8640	2.1508	3.6433	2.1521	3.3842	6.4028	3.8540	5.8115	4.0166	4.6939	5.5625	4.5071
C3	3.9047	1.3831		2.7617	4.5515	2.3972	3.1937	4.5929	3.2563	1.3883	2.3862	4.0046	3.3377	2.5031	4.3712	2.1463	5.3792	3.3880	3.1656	1.0939	3.8538	5.4440	3.3774	4.5368	2.6504	3.7164	4.3047	3.3512
C4	5.5364	2.3924	2.7617		6.6118	1.3842	4.5929	6.8662	4.9484	2.4112	1.3825	6.1279	4.4977	3.7701	5.6623	3.3843	7.4501	2.1509	3.8618	3.8556	1.0921	7.8534	2.1503	6.6713	4.5188	4.1785	5.4862	4.0139
C5	1.3834	5.1940	4.5515	6.6118		6.2051	2.3972	1.3842	2.7887	5.0917	6.1169	2.3960	4.2736	5.0102	2.1496	5.1961	1.0918	6.9061	3.3900	3.9667	7.5538	2.1502	6.7666	3.3887	4.8876	4.7826	4.7745	6.0640
C6	5.1940	1.3834	2.3972	1.3842	6.2051		4.5515	6.6118	5.0917	2.7887	2.3960	6.1169	5.0102	4.2736	5.1961	2.1496	6.9061	1.0918	3.9667	3.3900	2.1502	7.5538	3.3887	6.7666	4.7826	4.8876	6.0640	4.7745
C7	1.3831	3.9047	3.1937	4.5929	2.3972	4.5515		2.7617	1.3883	3.2563	4.0046	2.3862	2.5031	3.3377	2.1463	4.3712	3.3880	5.3792	1.0939	3.1656	5.4440	3.8538	4.5368	3.3774	3.7164	2.6504	3.3512	4.3047
C8	2.3924	5.5364	4.5929	6.8662	1.3842	6.6118	2.7617		2.4112	4.9484	6.1279	1.3825	3.7701	4.4977	3.3843	5.6623	2.1509	7.4501	3.8556	3.8618	7.8534	1.0921	6.6713	2.1503	4.1785	4.5188	4.0139	5.4862
C9	2.4100	4.3532	3.2563	4.9484	2.7887	5.0917	1.3883	2.4112		3.0255	4.0161	1.3886	1.4862	2.5004	3.3961	4.9221	3.8805	6.0619	2.1436	3.0411	5.8473	3.3980	4.3855	2.1452	2.7179	2.1318	2.1290	3.4367
C10	4.3532	2.4100	1.3883	2.4112	5.0917	2.7887	3.2563	4.9484	3.0255		1.3886	4.0161	2.5004	1.4862	4.9221	3.3961	6.0619	3.8805	3.0411	2.1436	3.3980	5.8473	2.1452	4.3855	2.1318	2.7179	3.4367	2.1290
C11	5.1592	2.7594	2.3862	1.3825	6.1169	2.3960	4.0046	6.1279	4.0161	1.3886		5.1909	3.2942	2.4947	5.5346	3.8514	7.0714	3.3868	3.4146	3.3763	2.1473	7.0901	1.0946	5.5939	3.3609	3.0418	4.2061	2.6522
C12	2.7594	5.1592	4.0046	6.1279	2.3960	6.1169	2.3862	1.3825	1.3886	4.0161	5.1909		2.4947	3.2942	3.8514	5.5346	3.3868	7.0714	3.3763	3.4146	7.0901	2.1473	5.5939	1.0946	3.0418	3.3609	2.6522	4.2061
C13	3.7752	4.5299	3.3377	4.4977	4.2736	5.0102	2.5031	3.7701	1.4862	2.5004	3.2942	2.4947		1.5284	4.6478	5.3397	5.3653	6.0606	2.7039	3.4198	5.2932	4.6409	3.3516	2.6919	2.1518	1.1025	1.1019	2.1543
C14	4.5299	3.7752	2.5031	3.7701	5.0102	4.2736	3.3377	4.4977	2.5004	1.4862	2.4947	3.2942	1.5284		5.3397	4.6478	6.0606	5.3653	3.4198	2.7039	4.6409	5.2932	2.6919	3.3516	1.1025	2.1518	2.1543	1.1019
H15	1.0920	4.5292	4.3712	5.6623	2.1496	5.1961	2.1463	3.3843	3.3961	4.9221	5.5346	3.8514	4.6478	5.3397		4.5484	2.4802	5.6882	2.4761	4.2542	6.4384	4.2888	6.2362	4.9460	5.5916	4.7129	5.4538	6.3513
H16	4.5292	1.0920	2.1463	3.3843	5.1961	2.1496	4.3712	5.6623	4.9221	3.3961	3.8514	5.5346	5.3397	4.6478	4.5484		5.6882	2.4802	4.2542	2.4761	4.2888	6.4384	4.9460	6.2362	4.7129	5.5916	6.3513	5.4538
H17	2.1508	5.8640	5.3792	7.4501	1.0918	6.9061	3.3880	2.1509	3.8805	6.0619	7.0714	3.3868	5.3653	6.0606	2.4802	5.6882		7.5000	4.2929	4.7471	8.3830	2.4798	7.7739	4.2912	5.8824	5.8552	5.8463	7.1270
H18	5.8640	2.1508	3.3880	2.1509	6.9061	1.0918	5.3792	7.4501	6.0619	3.8805	3.3868	7.0714	6.0606	5.3653	5.6882	2.4802	7.5000		4.7471	4.2929	2.4798	8.3830	4.2912	7.7739	5.8552	5.8824	7.1270	5.8463
H19	2.1521	3.6433	3.1656	3.8618	3.3900	3.9667	1.0939	3.8556	2.1436	3.0411	3.4146	3.3763	2.7039	3.4198	2.4761	4.2542	4.2929	4.7471		3.4957	4.5917	4.9477	3.9060	4.2769	4.0631	2.4344	3.6739	4.2538
H20	3.6433	2.1521	1.0939	3.8556	3.9667	3.3900	3.1656	3.8618	3.0411	2.1436	3.3763	3.4146	3.4198	2.7039	4.2542	2.4761	4.7471	4.2929	3.4957		4.9477	4.5917	4.2769	3.9060	2.4344	4.0631	4.2538	3.6739
H21	6.4028	3.3842	3.8538	1.0921	7.5538	2.1502	5.4440	7.8534	5.8473	3.3980	2.1473	7.0901	5.2932	4.6409	6.4384	4.2888	8.3830	2.4798	4.5917	4.9477		8.8642	2.4751	7.6265	5.4674	4.8064	6.2334	4.7125
H22	3.3842	6.4028	5.4440	7.8534	2.1502	7.5538	3.8538	1.0921	3.3980	5.8473	7.0901	2.1473	4.6409	5.2932	4.2888	6.4384	2.4798	8.3830	4.9477	4.5917	8.8642		7.6265	2.4751	4.8064	5.4674	4.7125	6.2334
H23	5.8115	3.8540	3.3774	2.1503	6.7666	3.3887	4.5368	6.6713	4.3855	2.1452	1.0946	5.5939	3.3516	2.6919	6.2362	4.9460	7.7739	4.2912	3.9060	4.2769	2.4751	7.6265		5.8749	3.6845	2.8997	4.0802	2.4432
H24	3.8540	5.8115	4.5368	6.6713	3.3887	6.7666	3.3774	2.1503	2.1452	4.3855	5.5939	1.0946	2.6919	3.3516	4.9460	6.2362	4.2912	7.7739	4.2769	3.9060	7.6265	2.4751	5.8749		2.8997	3.6845	2.4432	4.0802
H25	4.6939	4.0166	2.6504	4.5188	4.8876	4.7826	3.7164	4.1785	2.7179	2.1318	3.3609	3.0418	2.1518	1.1025	5.5916	4.7129	5.8824	5.8552	4.0631	2.4344	5.4674	4.8064	3.6845	2.8997		3.0586	2.4989	1.7753
H26	4.0166	4.6939	3.7164	4.1785	4.7826	4.8876	2.6504	4.5188	2.1318	2.7179	3.0418	3.3609	1.1025	2.1518	4.7129	5.5916	5.8552	5.8824	2.4344	4.0631	4.8064	5.4674	2.8997	3.6845	3.0586		1.7753	2.4989
H27	4.5071	5.5625	4.3047	5.4862	4.7745	6.0640	3.3512	4.0139	2.1290	3.4367	4.2061	2.6522	1.1019	2.1543	5.4538	6.3513	5.8463	7.1270	3.6739	4.2538	6.2334	4.7125	4.0802	2.4432	2.4989	1.7753		2.4226
H28	5.5625	4.5071	3.3512	4.0139	6.0640	4.7745	4.3047	5.4862	3.4367	2.1290	2.6522	4.2061	2.1543	1.1019	6.3513	5.4538	7.1270	5.8463	4.2538	3.6739	4.7125	6.2334	2.4432	4.0802	1.7753	2.4989	2.4226

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.633		C1	C5	H17	120.209
C1	C7	C9	120.830		C1	C7	H19	120.204
C2	C3	C10	120.830		C2	C3	H20	120.204
C2	C6	C4	119.633		C2	C6	H18	120.209
C3	C2	C6	120.114		C3	C2	H16	119.802
C3	C10	C11	118.478		C3	C10	C14	121.060
C4	C6	H18	120.157		C4	C11	C10	120.946
C4	C11	H23	120.019		C5	C1	C7	120.114
C5	C1	H15	120.084		C5	C8	C12	119.999
C5	C8	H22	120.067		C6	C2	H16	120.084
C6	C4	C11	119.999		C6	C4	H21	120.067
C7	C1	H15	119.802		C7	C9	C12	118.478
C7	C9	C13	121.060		C8	C5	H17	120.157
C8	C12	C9	120.946		C8	C12	H24	120.019
C9	C7	H19	118.964		C9	C12	H24	119.035
C9	C13	C14	112.071		C9	C13	H26	109.986
C9	C13	H27	109.802		C10	C3	H20	118.964
C10	C11	H23	119.035		C10	C14	C13	112.071
C10	C14	H25	109.986		C10	C14	H28	109.802
C11	C4	H21	119.933		C11	C10	C14	120.368
C12	C8	H22	119.933		C12	C9	C13	120.368
C13	C14	H25	108.667		C13	C14	H28	108.896
C14	C13	H26	108.667		C14	C13	H27	108.896
H25	C14	H28	107.290		H26	C13	H27	107.290

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.108
2	C	-0.108
3	C	-0.140
4	C	-0.114
5	C	-0.121
6	C	-0.121
7	C	-0.140
8	C	-0.114
9	C	0.108
10	C	0.108
11	C	-0.137
12	C	-0.137
13	C	-0.260
14	C	-0.260
15	H	0.107
16	H	0.107
17	H	0.108
18	H	0.108
19	H	0.114
20	H	0.114
21	H	0.105
22	H	0.105
23	H	0.102
24	H	0.102
25	H	0.118
26	H	0.118
27	H	0.117
28	H	0.117

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	0.282	0.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -86.854 -5.261 0.000 y -5.261 -79.709 0.000 z 0.000 0.000 -76.401

Traceless   x y z x -8.799 -5.261 0.000 y -5.261 1.919 0.000 z 0.000 0.000 6.880

Polar 3z2-r2 13.760 x2-y2 -7.145 xy -5.261 xz 0.000 yz 0.000

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

	x	y	z
x	15.677	-1.893	0.000
y	-1.893	27.698	0.000
z	0.000	0.000	24.749

<r²> (average value of r²) Ų

<r2>	790.190
(<r2>)1/2	28.110