All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-541.923287
Energy at 298.15K
HF Energy	-541.923287
Nuclear repulsion energy	811.229276

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 wB97X-D/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	3224	3082	15.17
2	A	3210	3069	10.29
3	A	3202	3061	8.26
4	A	3190	3050	0.73
5	A	3179	3039	16.35
6	A	3105	2969	22.91
7	A	3067	2932	36.79
8	A	1684	1610	2.43
9	A	1658	1585	0.44
10	A	1549	1481	11.06
11	A	1509	1443	1.31
12	A	1501	1435	5.50
13	A	1379	1319	1.23
14	A	1360	1300	0.27
15	A	1335	1276	0.03
16	A	1255	1200	2.26
17	A	1231	1177	1.33
18	A	1217	1164	1.32
19	A	1184	1132	0.00
20	A	1121	1072	3.98
21	A	1066	1019	2.99
22	A	1032	987	0.03
23	A	1030	984	0.02
24	A	1026	981	0.09
25	A	1005	961	0.13
26	A	966	923	0.28
27	A	941	899	0.19
28	A	873	834	0.03
29	A	792	757	2.55
30	A	769	735	1.08
31	A	724	692	7.48
32	A	639	610	0.03
33	A	553	529	2.34
34	A	497	475	0.36
35	A	418	400	0.02
36	A	382	365	0.12
37	A	235	225	0.31
38	A	121	116	0.03
39	A	53	51	0.00
40	A	25	24	0.00
41	B	3224	3082	16.50
42	B	3210	3069	47.06
43	B	3202	3061	1.59
44	B	3191	3050	5.24
45	B	3179	3039	1.94
46	B	3115	2978	28.30
47	B	3063	2928	16.91
48	B	1683	1609	7.62
49	B	1659	1586	1.06
50	B	1550	1482	12.68
51	B	1505	1439	7.51
52	B	1501	1435	10.38
53	B	1388	1327	5.37
54	B	1370	1310	0.16
55	B	1342	1283	0.24
56	B	1237	1182	0.80
57	B	1217	1163	0.15
58	B	1186	1134	0.33
59	B	1175	1124	1.06
60	B	1108	1059	9.47
61	B	1065	1018	3.55
62	B	1030	984	0.24
63	B	1027	982	0.12
64	B	1006	962	1.10
65	B	973	931	7.20
66	B	923	882	0.45
67	B	870	832	0.39
68	B	795	760	2.82
69	B	784	750	35.42
70	B	723	691	84.79
71	B	639	611	0.43
72	B	601	574	18.63
73	B	521	498	11.68
74	B	417	399	0.31
75	B	372	356	0.14
76	B	327	313	0.48
77	B	122	116	1.21
78	B	4i	4i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 52800.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 50476.9 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 wB97X-D/cc-pVTZ

A	B	C
0.04454	0.01554	0.01327

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.710	-1.615	-1.510
C2	1.710	1.615	-1.510
C3	1.532	0.765	-0.429
C4	0.708	3.402	-0.267
C5	-1.301	-2.937	-1.432
C6	1.301	2.937	-1.432
C7	-1.532	-0.765	-0.429
C8	-0.708	-3.402	-0.267
C9	-0.946	-1.221	0.745
C10	0.946	1.221	0.745
C11	0.531	2.548	0.809
C12	-0.531	-2.548	0.809
C13	-0.708	-0.298	1.909
C14	0.708	0.298	1.909
H15	-2.169	-1.242	-2.416
H16	2.169	1.242	-2.416
H17	-1.443	-3.603	-2.273
H18	1.443	3.603	-2.273
H19	-1.845	0.269	-0.502
H20	1.845	-0.269	-0.502
H21	0.386	4.432	-0.195
H22	-0.386	-4.432	-0.195
H23	0.070	2.919	1.717
H24	-0.070	-2.919	1.717
H25	1.435	-0.516	1.885
H26	-1.435	0.516	1.885
H27	-0.860	-0.839	2.844
H28	0.860	0.839	2.844

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		4.7052	4.1648	5.7071	1.3860	5.4593	1.3871	2.3963	2.4140	4.4933	5.2667	2.7640	3.7986	4.6042	1.0819	4.9028	2.1456	6.1449	2.1420	3.9328	6.5346	3.3794	5.8434	3.8477	4.7574	4.0187	4.5041	5.6209
C2	4.7052		1.3871	2.3963	5.4593	1.3860	4.1648	5.7071	4.4933	2.4140	2.7640	5.2667	4.6042	3.7986	4.9028	1.0819	6.1449	2.1456	3.9328	2.1420	3.3794	6.5346	3.8477	5.8434	4.0187	4.7574	5.6209	4.5041
C3	4.1648	1.3871		2.7677	4.7685	2.4040	3.4243	4.7336	3.3857	1.3898	2.3906	4.0945	3.4078	2.5224	4.6555	2.1404	5.5972	3.3855	3.4134	1.0829	3.8497	5.5447	3.3739	4.5544	2.6472	3.7712	4.3601	3.3426
C4	5.7071	2.3963	2.7677		6.7517	1.3874	4.7336	6.9501	5.0137	2.4160	1.3852	6.1725	4.5199	3.7908	5.8708	3.3791	7.5977	2.1455	4.0479	3.8506	1.0820	7.9109	2.1396	6.6706	4.5291	4.1901	5.4891	4.0337
C5	1.3860	5.4593	4.7685	6.7517		6.4255	2.4040	1.3874	2.7950	5.2044	6.2025	2.4015	4.2988	5.0661	2.1438	5.5210	1.0816	7.1427	3.3831	4.2285	7.6611	2.1457	6.7892	3.3813	4.9353	4.7905	4.7836	6.1010
C6	5.4593	1.3860	2.4040	1.3874	6.4255		4.7685	6.7517	5.2044	2.7950	2.4015	6.2025	5.0661	4.2988	5.5210	2.1438	7.1427	1.0816	4.2285	3.3831	2.1457	7.6611	3.3813	6.7892	4.7905	4.9353	6.1010	4.7836
C7	1.3871	4.1648	3.4243	4.7336	2.4040	4.7685		2.7677	1.3898	3.3857	4.0945	2.3906	2.5224	3.4078	2.1404	4.6555	3.3855	5.5972	1.0829	3.4134	5.5447	3.8497	4.5544	3.3739	3.7712	2.6472	3.3426	4.3601
C8	2.3963	5.7071	4.7336	6.9501	1.3874	6.7517	2.7677		2.4160	5.0137	6.1725	1.3852	3.7908	4.5199	3.3791	5.8708	2.1455	7.5977	3.8506	4.0479	7.9109	1.0820	6.6706	2.1396	4.1901	4.5291	4.0337	5.4891
C9	2.4140	4.4933	3.3857	5.0137	2.7950	5.2044	1.3898	2.4160		3.0895	4.0490	1.3915	1.5043	2.5292	3.3899	5.0761	3.8766	6.1719	2.1413	3.2011	5.8841	3.3923	4.3724	2.1429	2.7323	2.1348	2.1351	3.4515
C10	4.4933	2.4140	1.3898	2.4160	5.2044	2.7950	3.3857	5.0137	3.0895		1.3915	4.0490	2.5292	1.5043	5.0761	3.3899	6.1719	3.8766	3.2011	2.1413	3.3923	5.8841	2.1429	4.3724	2.1348	2.7323	3.4515	2.1351
C11	5.2667	2.7640	2.3906	1.3852	6.2025	2.4015	4.0945	6.1725	4.0490	1.3915		5.2058	3.2931	2.5108	5.6621	3.8459	7.1577	3.3826	3.5432	3.3737	2.1399	7.1117	1.0837	5.5744	3.3710	3.0256	4.1896	2.6777
C12	2.7640	5.2667	4.0945	6.1725	2.4015	6.2025	2.3906	1.3852	1.3915	4.0490	5.2058		2.5108	3.2931	3.8459	5.6621	3.3826	7.1577	3.3737	3.5432	7.1117	2.1399	5.5744	1.0837	3.0256	3.3710	2.6777	4.1896
C13	3.7986	4.6042	3.4078	4.5199	4.2988	5.0661	2.5224	3.7908	1.5043	2.5292	3.2931	2.5108		1.5365	4.6615	5.4180	5.3804	6.1098	2.7244	3.5110	5.2911	4.6500	3.3150	2.7043	2.1543	1.0913	1.0916	2.1512
C14	4.6042	3.7986	2.5224	3.7908	5.0661	4.2988	3.4078	4.5199	2.5292	1.5043	2.5108	3.2931	1.5365		5.4180	4.6615	6.1098	5.3804	3.5110	2.7244	4.6500	5.2911	2.7043	3.3150	1.0913	2.1543	2.1512	1.0916
H15	1.0819	4.9028	4.6555	5.8708	2.1438	5.5210	2.1404	3.3791	3.3899	5.0761	5.6621	3.8459	4.6615	5.4180		4.9995	2.4743	6.0455	2.4608	4.5523	6.6078	4.2771	6.2778	4.9296	5.6587	4.7046	5.4357	6.4172
H16	4.9028	1.0819	2.1404	3.3791	5.5210	2.1438	4.6555	5.8708	5.0761	3.3899	3.8459	5.6621	5.4180	4.6615	4.9995		6.0455	2.4743	4.5523	2.4608	4.2771	6.6078	4.9296	6.2778	4.7046	5.6587	6.4172	5.4357
H17	2.1456	6.1449	5.5972	7.5977	1.0816	7.1427	3.3855	2.1455	3.8766	6.1719	7.1577	3.3826	5.3804	6.1098	2.4743	6.0455		7.7629	4.2772	5.0061	8.4991	2.4747	7.7939	4.2746	5.9250	5.8529	5.8447	7.1571
H18	6.1449	2.1456	3.3855	2.1455	7.1427	1.0816	5.5972	7.5977	6.1719	3.8766	3.3826	7.1577	6.1098	5.3804	6.0455	2.4743	7.7629		5.0061	4.2772	2.4747	8.4991	4.2746	7.7939	5.8529	5.9250	7.1571	5.8447
H19	2.1420	3.9328	3.4134	4.0479	3.3831	4.2285	1.0829	3.8506	2.1413	3.2011	3.5432	3.3737	2.7244	3.5110	2.4608	4.5523	4.2772	5.0061		3.7284	4.7328	4.9325	3.9507	4.2704	4.1316	2.4344	3.6597	4.3398
H20	3.9328	2.1420	1.0829	3.8506	4.2285	3.3831	3.4134	4.0479	3.2011	2.1413	3.3737	3.5432	3.5110	2.7244	4.5523	2.4608	5.0061	4.2772	3.7284		4.9325	4.7328	4.2704	3.9507	2.4344	4.1316	4.3398	3.6597
H21	6.5346	3.3794	3.8497	1.0820	7.6611	2.1457	5.5447	7.9109	5.8841	3.3923	2.1399	7.1117	5.2911	4.6500	6.6078	4.2771	8.4991	2.4747	4.7328	4.9325		8.8984	2.4588	7.6094	5.4693	4.7939	6.2112	4.7296
H22	3.3794	6.5346	5.5447	7.9109	2.1457	7.6611	3.8497	1.0820	3.3923	5.8841	7.1117	2.1399	4.6500	5.2911	4.2771	6.6078	2.4747	8.4991	4.9325	4.7328	8.8984		7.6094	2.4588	4.7939	5.4693	4.7296	6.2112
H23	5.8434	3.8477	3.3739	2.1396	6.7892	3.3813	4.5544	6.6706	4.3724	2.1429	1.0837	5.5744	3.3150	2.7043	6.2778	4.9296	7.7939	4.2746	3.9507	4.2704	2.4588	7.6094		5.8393	3.6997	2.8404	4.0323	2.4936
H24	3.8477	5.8434	4.5544	6.6706	3.3813	6.7892	3.3739	2.1396	2.1429	4.3724	5.5744	1.0837	2.7043	3.3150	4.9296	6.2778	4.2746	7.7939	4.2704	3.9507	7.6094	2.4588	5.8393		2.8404	3.6997	2.4936	4.0323
H25	4.7574	4.0187	2.6472	4.5291	4.9353	4.7905	3.7712	4.1901	2.7323	2.1348	3.3710	3.0256	2.1543	1.0913	5.6587	4.7046	5.9250	5.8529	4.1316	2.4344	5.4693	4.7939	3.6997	2.8404		3.0497	2.5081	1.7568
H26	4.0187	4.7574	3.7712	4.1901	4.7905	4.9353	2.6472	4.5291	2.1348	2.7323	3.0256	3.3710	1.0913	2.1543	4.7046	5.6587	5.8529	5.9250	2.4344	4.1316	4.7939	5.4693	2.8404	3.6997	3.0497		1.7568	2.5081
H27	4.5041	5.6209	4.3601	5.4891	4.7836	6.1010	3.3426	4.0337	2.1351	3.4515	4.1896	2.6777	1.0916	2.1512	5.4357	6.4172	5.8447	7.1571	3.6597	4.3398	6.2112	4.7296	4.0323	2.4936	2.5081	1.7568		2.4035
H28	5.6209	4.5041	3.3426	4.0337	6.1010	4.7836	4.3601	5.4891	3.4515	2.1351	2.6777	4.1896	2.1512	1.0916	6.4172	5.4357	7.1571	5.8447	4.3398	3.6597	4.7296	6.2112	2.4936	4.0323	1.7568	2.5081	2.4035

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.539		C1	C5	H17	120.292
C1	C7	C9	120.759		C1	C7	H19	119.770
C2	C3	C10	120.759		C2	C3	H20	119.770
C2	C6	C4	119.539		C2	C6	H18	120.292
C3	C2	C6	120.195		C3	C2	H16	119.699
C3	C10	C11	118.529		C3	C10	C14	121.231
C4	C6	H18	120.169		C4	C11	C10	120.941
C4	C11	H23	119.635		C5	C1	C7	120.195
C5	C1	H15	120.106		C5	C8	C12	120.033
C5	C8	H22	120.167		C6	C2	H16	120.106
C6	C4	C11	120.033		C6	C4	H21	120.167
C7	C1	H15	119.699		C7	C9	C12	118.529
C7	C9	C13	121.231		C8	C5	H17	120.169
C8	C12	C9	120.941		C8	C12	H24	119.635
C9	C7	H19	119.469		C9	C12	H24	119.422
C9	C13	C14	112.556		C9	C13	H26	109.646
C9	C13	H27	109.648		C10	C3	H20	119.469
C10	C11	H23	119.422		C10	C14	C13	112.556
C10	C14	H25	109.646		C10	C14	H28	109.648
C11	C4	H21	119.800		C11	C10	C14	120.194
C12	C8	H22	119.800		C12	C9	C13	120.194
C13	C14	H25	108.956		C13	C14	H28	108.696
C14	C13	H26	108.956		C14	C13	H27	108.696
H25	C14	H28	107.187		H26	C13	H27	107.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.117
2	C	-0.117
3	C	-0.155
4	C	-0.119
5	C	-0.127
6	C	-0.127
7	C	-0.155
8	C	-0.119
9	C	0.082
10	C	0.082
11	C	-0.164
12	C	-0.164
13	C	-0.207
14	C	-0.207
15	H	0.113
16	H	0.113
17	H	0.116
18	H	0.116
19	H	0.127
20	H	0.127
21	H	0.114
22	H	0.114
23	H	0.117
24	H	0.117
25	H	0.110
26	H	0.110
27	H	0.109
28	H	0.109

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	0.278	0.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -87.477 -4.030 0.000 y -4.030 -77.737 0.000 z 0.000 0.000 -76.165

Traceless   x y z x -10.526 -4.030 0.000 y -4.030 4.084 0.000 z 0.000 0.000 6.442

Polar 3z2-r2 12.884 x2-y2 -9.740 xy -4.030 xz 0.000 yz 0.000

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

	x	y	z
x	15.166	-0.196	0.000
y	-0.196	26.695	0.000
z	0.000	0.000	23.663

<r²> (average value of r²) Ų

<r2>	815.810
(<r2>)1/2	28.562