All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-534.767198
Energy at 298.15K
HF Energy	-534.767198
Nuclear repulsion energy	798.855282

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 PBE1PBE/STO-3G

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	3529	3113	5.13
2	A	3519	3104	3.81
3	A	3512	3098	5.12
4	A	3504	3091	0.25
5	A	3502	3089	0.23
6	A	3497	3084	0.53
7	A	3391	2991	2.20
8	A	1796	1584	2.28
9	A	1772	1564	0.43
10	A	1673	1476	1.52
11	A	1657	1462	17.86
12	A	1605	1415	7.77
13	A	1492	1316	2.89
14	A	1442	1272	0.00
15	A	1395	1230	0.03
16	A	1343	1184	0.38
17	A	1323	1167	0.78
18	A	1277	1127	0.44
19	A	1256	1108	0.00
20	A	1189	1049	0.93
21	A	1130	996	0.00
22	A	1112	981	0.29
23	A	1077	950	0.13
24	A	1077	950	0.07
25	A	1060	935	0.00
26	A	1036	914	3.08
27	A	991	874	0.22
28	A	924	815	0.00
29	A	830	732	1.58
30	A	803	709	2.29
31	A	759	670	3.31
32	A	662	584	0.03
33	A	570	503	1.37
34	A	507	447	0.01
35	A	434	382	0.00
36	A	370	326	0.19
37	A	238	210	0.07
38	A	118	104	0.02
39	A	39	34	0.00
40	A	28	25	0.00
41	B	3529	3113	3.54
42	B	3519	3104	17.21
43	B	3512	3098	2.35
44	B	3510	3096	0.33
45	B	3504	3091	0.23
46	B	3497	3084	0.04
47	B	3389	2990	1.15
48	B	1796	1584	5.39
49	B	1773	1564	1.01
50	B	1664	1468	3.59
51	B	1659	1464	17.66
52	B	1605	1416	20.73
53	B	1504	1326	20.69
54	B	1445	1275	0.17
55	B	1395	1230	0.01
56	B	1325	1169	2.53
57	B	1277	1126	0.07
58	B	1260	1112	0.23
59	B	1252	1104	0.50
60	B	1173	1035	0.89
61	B	1127	994	0.00
62	B	1077	950	0.01
63	B	1076	949	0.78
64	B	1061	936	0.00
65	B	1022	902	6.43
66	B	976	861	1.42
67	B	925	816	0.00
68	B	836	738	0.85
69	B	814	718	22.82
70	B	759	669	22.06
71	B	663	585	0.08
72	B	619	546	4.06
73	B	532	470	5.74
74	B	433	382	0.01
75	B	375	331	0.03
76	B	333	293	0.32
77	B	131	115	0.58
78	B	25	22	0.04

Unscaled Zero Point Vibrational Energy (zpe) 56903.4 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 50194.5 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 PBE1PBE/STO-3G

A	B	C
0.04349	0.01477	0.01279

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.766	-1.675	-1.517
C2	1.766	1.675	-1.517
C3	1.572	0.810	-0.433
C4	0.715	3.468	-0.272
C5	-1.338	-3.007	-1.439
C6	1.338	3.007	-1.439
C7	-1.572	-0.810	-0.433
C8	-0.715	-3.468	-0.272
C9	-0.949	-1.261	0.745
C10	0.949	1.261	0.745
C11	0.522	2.601	0.810
C12	-0.522	-2.601	0.810
C13	-0.715	-0.315	1.925
C14	0.715	0.315	1.925
H15	-2.255	-1.309	-2.426
H16	2.255	1.309	-2.426
H17	-1.491	-3.685	-2.286
H18	1.491	3.685	-2.286
H19	-1.910	0.230	-0.498
H20	1.910	-0.230	-0.498
H21	0.381	4.509	-0.203
H22	-0.381	-4.509	-0.203
H23	0.038	2.967	1.722
H24	-0.038	-2.967	1.722
H25	1.461	-0.494	1.903
H26	-1.461	0.494	1.903
H27	-0.844	-0.869	2.868
H28	0.844	0.869	2.868

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		4.8692	4.3011	5.8450	1.4008	5.6185	1.4008	2.4226	2.4401	4.5950	5.3797	2.7965	3.8471	4.6865	1.0955	5.0898	2.1689	6.3194	2.1658	4.0798	6.6770	3.4168	5.9418	3.8921	4.8483	4.0617	4.5523	5.7018
C2	4.8692		1.4008	2.4226	5.6185	1.4008	4.3011	5.8450	4.5950	2.4401	2.7965	5.3797	4.6865	3.8471	5.0898	1.0955	6.3194	2.1689	4.0798	2.1658	3.4168	6.6770	3.8921	5.9418	4.0617	4.8483	5.7018	4.5523
C3	4.3011	1.4008		2.7977	4.9042	2.4280	3.5374	4.8538	3.4691	1.4067	2.4200	4.1912	3.4721	2.5568	4.8076	2.1652	5.7464	3.4213	3.5312	1.0955	3.8931	5.6707	3.4137	4.6374	2.6776	3.8414	4.4214	3.3802
C4	5.8450	2.4226	2.7977		6.8923	1.4014	4.8538	7.0820	5.1157	2.4406	1.3998	6.2876	4.6021	3.8427	6.0235	3.4170	7.7516	2.1693	4.1746	3.8932	1.0955	8.0521	2.1644	6.7792	4.5809	4.2788	5.5763	4.0773
C5	1.4008	5.6185	4.9042	6.8923		6.5823	2.4280	1.4014	2.8227	5.3122	6.3221	2.4271	4.3533	5.1541	2.1677	5.7018	1.0951	7.3143	3.4195	4.3758	7.8083	2.1681	6.8979	3.4186	5.0318	4.8419	4.8335	6.1913
C6	5.6185	1.4008	2.4280	1.4014	6.5823		4.9042	6.8923	5.3122	2.8227	2.4271	6.3221	5.1541	4.3533	5.7018	2.1677	7.3143	1.0951	4.3758	3.4195	2.1681	7.8083	3.4186	6.8979	4.8419	5.0318	6.1913	4.8335
C7	1.4008	4.3011	3.5374	4.8538	2.4280	4.9042		2.7977	1.4067	3.4691	4.1912	2.4200	2.5568	3.4721	2.1652	4.8076	3.4213	5.7464	1.0955	3.5312	5.6707	3.8931	4.6374	3.4137	3.8414	2.6776	3.3802	4.4214
C8	2.4226	5.8450	4.8538	7.0820	1.4014	6.8923	2.7977		2.4406	5.1157	6.2876	1.3998	3.8427	4.6021	3.4170	6.0235	2.1693	7.7516	3.8932	4.1746	8.0521	1.0955	6.7792	2.1644	4.2788	4.5809	4.0773	5.5763
C9	2.4401	4.5950	3.4691	5.1157	2.8227	5.3122	1.4067	2.4406		3.1572	4.1337	1.4075	1.5307	2.5781	3.4295	5.1891	3.9178	6.2931	2.1664	3.2838	5.9970	3.4304	4.4513	2.1669	2.7817	2.1648	2.1613	3.5014
C10	4.5950	2.4401	1.4067	2.4406	5.3122	2.8227	3.4691	5.1157	3.1572		1.4075	4.1337	2.5781	1.5307	5.1891	3.4295	6.2931	3.9178	3.2838	2.1664	3.4304	5.9970	2.1669	4.4513	2.1648	2.7817	3.5014	2.1613
C11	5.3797	2.7965	2.4200	1.3998	6.3221	2.4271	4.1912	6.2876	4.1337	1.4075		5.3058	3.3578	2.5507	5.7856	3.8919	7.2903	3.4203	3.6399	3.4139	2.1650	7.2383	1.0956	5.6703	3.4140	3.0927	4.2591	2.7083
C12	2.7965	5.3797	4.1912	6.2876	2.4271	6.3221	2.4200	1.3998	1.4075	4.1337	5.3058		2.5507	3.3578	3.8919	5.7856	3.4203	7.2903	3.4139	3.6399	7.2383	2.1650	5.6703	1.0956	3.0927	3.4140	2.7083	4.2591
C13	3.8471	4.6865	3.4721	4.6021	4.3533	5.1541	2.5568	3.8427	1.5307	2.5781	3.3578	2.5507		1.5629	4.7210	5.5125	5.4484	6.2122	2.7557	3.5734	5.3848	4.7149	3.3736	2.7451	2.1834	1.1003	1.1013	2.1729
C14	4.6865	3.8471	2.5568	3.8427	5.1541	4.3533	3.4721	4.6021	2.5781	1.5307	2.5507	3.3578	1.5629		5.5125	4.7210	6.2122	5.4484	3.5734	2.7557	4.7149	5.3848	2.7451	3.3736	1.1003	2.1834	2.1729	1.1013
H15	1.0955	5.0898	4.8076	6.0235	2.1677	5.7018	2.1652	3.4170	3.4295	5.1891	5.7856	3.8919	4.7210	5.5125		5.2151	2.4998	6.2443	2.4909	4.7152	6.7627	4.3239	6.3839	4.9875	5.7632	4.7564	5.4960	6.5091
H16	5.0898	1.0955	2.1652	3.4170	5.7018	2.1677	4.8076	6.0235	5.1891	3.4295	3.8919	5.7856	5.5125	4.7210	5.2151		6.2443	2.4998	4.7152	2.4909	4.3239	6.7627	4.9875	6.3839	4.7564	5.7632	6.5091	5.4960
H17	2.1689	6.3194	5.7464	7.7516	1.0951	7.3143	3.4213	2.1693	3.9178	6.2931	7.2903	3.4203	5.4484	6.2122	2.4998	6.2443		7.9502	4.3242	5.1672	8.6589	2.4999	7.9154	4.3232	6.0366	5.9170	5.9078	7.2626
H18	6.3194	2.1689	3.4213	2.1693	7.3143	1.0951	5.7464	7.7516	6.2931	3.9178	3.4203	7.2903	6.2122	5.4484	6.2443	2.4998	7.9502		5.1672	4.3242	2.4999	8.6589	4.3232	7.9154	5.9170	6.0366	7.2626	5.9078
H19	2.1658	4.0798	3.5312	4.1746	3.4195	4.3758	1.0955	3.8932	2.1664	3.2838	3.6399	3.4139	2.7557	3.5734	2.4909	4.7152	4.3242	5.1672		3.8483	4.8623	4.9886	4.0272	4.3197	4.2017	2.4571	3.6976	4.3954
H20	4.0798	2.1658	1.0955	3.8932	4.3758	3.4195	3.5312	4.1746	3.2838	2.1664	3.4139	3.6399	3.5734	2.7557	4.7152	2.4909	5.1672	4.3242	3.8483		4.9886	4.8623	4.3197	4.0272	2.4571	4.2017	4.3954	3.6976
H21	6.6770	3.4168	3.8931	1.0955	7.8083	2.1681	5.6707	8.0521	5.9970	3.4304	2.1650	7.2383	5.3848	4.7149	6.7627	4.3239	8.6589	2.4999	4.8623	4.9886		9.0499	2.4902	7.7316	5.5348	4.8934	6.3128	4.7845
H22	3.4168	6.6770	5.6707	8.0521	2.1681	7.8083	3.8931	1.0955	3.4304	5.9970	7.2383	2.1650	4.7149	5.3848	4.3239	6.7627	2.4999	8.6589	4.9886	4.8623	9.0499		7.7316	2.4902	4.8934	5.5348	4.7845	6.3128
H23	5.9418	3.8921	3.4137	2.1644	6.8979	3.4186	4.6374	6.7792	4.4513	2.1669	1.0956	5.6703	3.3736	2.7451	6.3839	4.9875	7.9154	4.3232	4.0272	4.3197	2.4902	7.7316		5.9352	3.7468	2.8976	4.0997	2.5225
H24	3.8921	5.9418	4.6374	6.7792	3.4186	6.8979	3.4137	2.1644	2.1669	4.4513	5.6703	1.0956	2.7451	3.3736	4.9875	6.3839	4.3232	7.9154	4.3197	4.0272	7.7316	2.4902	5.9352		2.8976	3.7468	2.5225	4.0997
H25	4.8483	4.0617	2.6776	4.5809	5.0318	4.8419	3.8414	4.2788	2.7817	2.1648	3.4140	3.0927	2.1834	1.1003	5.7632	4.7564	6.0366	5.9170	4.2017	2.4571	5.5348	4.8934	3.7468	2.8976		3.0841	2.5262	1.7801
H26	4.0617	4.8483	3.8414	4.2788	4.8419	5.0318	2.6776	4.5809	2.1648	2.7817	3.0927	3.4140	1.1003	2.1834	4.7564	5.7632	5.9170	6.0366	2.4571	4.2017	4.8934	5.5348	2.8976	3.7468	3.0841		1.7801	2.5262
H27	4.5523	5.7018	4.4214	5.5763	4.8335	6.1913	3.3802	4.0773	2.1613	3.5014	4.2591	2.7083	1.1013	2.1729	5.4960	6.5091	5.9078	7.2626	3.6976	4.3954	6.3128	4.7845	4.0997	2.5225	2.5262	1.7801		2.4227
H28	5.7018	4.5523	3.3802	4.0773	6.1913	4.8335	4.4214	5.5763	3.5014	2.1613	2.7083	4.2591	2.1729	1.1013	6.5091	5.4960	7.2626	5.9078	4.3954	3.6976	4.7845	6.3128	2.5225	4.0997	1.7801	2.5262	2.4227

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.657		C1	C5	H17	120.179
C1	C7	C9	120.713		C1	C7	H19	119.861
C2	C3	C10	120.713		C2	C3	H20	119.861
C2	C6	C4	119.657		C2	C6	H18	120.179
C3	C2	C6	120.142		C3	C2	H16	119.815
C3	C10	C11	118.618		C3	C10	C14	120.952
C4	C6	H18	120.163		C4	C11	C10	120.776
C4	C11	H23	119.815		C5	C1	C7	120.142
C5	C1	H15	120.043		C5	C8	C12	120.094
C5	C8	H22	120.028		C6	C2	H16	120.043
C6	C4	C11	120.094		C6	C4	H21	120.028
C7	C1	H15	119.815		C7	C9	C12	118.618
C7	C9	C13	120.952		C8	C5	H17	120.163
C8	C12	C9	120.776		C8	C12	H24	119.815
C9	C7	H19	119.426		C9	C12	H24	119.408
C9	C13	C14	112.889		C9	C13	H26	109.644
C9	C13	H27	109.318		C10	C3	H20	119.426
C10	C11	H23	119.408		C10	C14	C13	112.889
C10	C14	H25	109.644		C10	C14	H28	109.318
C11	C4	H21	119.878		C11	C10	C14	120.422
C12	C8	H22	119.878		C12	C9	C13	120.422
C13	C14	H25	108.903		C13	C14	H28	108.039
C14	C13	H26	108.903		C14	C13	H27	108.039
H25	C14	H28	107.917		H26	C13	H27	107.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.086
2	C	-0.086
3	C	-0.086
4	C	-0.087
5	C	-0.088
6	C	-0.088
7	C	-0.086
8	C	-0.087
9	C	0.000
10	C	0.000
11	C	-0.090
12	C	-0.090
13	C	-0.143
14	C	-0.143
15	H	0.084
16	H	0.084
17	H	0.083
18	H	0.083
19	H	0.085
20	H	0.085
21	H	0.083
22	H	0.083
23	H	0.080
24	H	0.080
25	H	0.083
26	H	0.083
27	H	0.083
28	H	0.083

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	0.391	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -78.871 -2.894 0.000 y -2.894 -73.159 0.000 z 0.000 0.000 -71.823

Traceless   x y z x -6.380 -2.894 0.000 y -2.894 2.188 0.000 z 0.000 0.000 4.192

Polar 3z2-r2 8.383 x2-y2 -5.712 xy -2.894 xz 0.000 yz 0.000

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

	x	y	z
x	6.139	-1.569	0.000
y	-1.569	15.692	0.000
z	0.000	0.000	13.925

<r²> (average value of r²) Ų

<r2>	843.266
(<r2>)1/2	29.039