All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-541.678729
Energy at 298.15K
HF Energy	-541.678729
Nuclear repulsion energy	811.331569

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 B97D3/6-311G*

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	3133	3133	35.54
2	A	3122	3122	1.57
3	A	3113	3113	44.27
4	A	3103	3103	2.03
5	A	3092	3092	23.37
6	A	3017	3017	28.71
7	A	2982	2982	63.77
8	A	1616	1616	1.68
9	A	1594	1594	0.24
10	A	1502	1502	9.09
11	A	1480	1480	1.45
12	A	1460	1460	3.70
13	A	1350	1350	0.94
14	A	1341	1341	0.32
15	A	1307	1307	0.31
16	A	1220	1220	2.06
17	A	1190	1190	1.46
18	A	1185	1185	1.87
19	A	1164	1164	0.01
20	A	1091	1091	3.95
21	A	1033	1033	2.57
22	A	1002	1002	0.01
23	A	994	994	0.32
24	A	947	947	0.18
25	A	928	928	0.08
26	A	920	920	0.00
27	A	877	877	0.14
28	A	822	822	0.11
29	A	763	763	0.78
30	A	738	738	1.26
31	A	692	692	6.66
32	A	626	626	0.04
33	A	532	532	2.31
34	A	484	484	0.41
35	A	403	403	0.01
36	A	371	371	0.08
37	A	234	234	0.25
38	A	112	112	0.02
39	A	61	61	0.00
40	A	26	26	0.00
41	B	3133	3133	12.92
42	B	3122	3122	127.34
43	B	3113	3113	8.01
44	B	3103	3103	1.00
45	B	3092	3092	2.21
46	B	3030	3030	43.18
47	B	2976	2976	24.46
48	B	1615	1615	5.31
49	B	1595	1595	0.98
50	B	1504	1504	8.96
51	B	1474	1474	6.92
52	B	1460	1460	8.71
53	B	1350	1350	5.54
54	B	1344	1344	1.19
55	B	1335	1335	0.35
56	B	1202	1202	1.04
57	B	1185	1185	0.37
58	B	1164	1164	0.04
59	B	1154	1154	1.29
60	B	1076	1076	8.65
61	B	1032	1032	3.93
62	B	1002	1002	0.22
63	B	948	948	0.73
64	B	928	928	3.82
65	B	920	920	1.34
66	B	872	872	1.58
67	B	821	821	0.05
68	B	771	771	2.78
69	B	745	745	32.80
70	B	691	691	89.82
71	B	626	626	0.40
72	B	581	581	18.46
73	B	504	504	14.36
74	B	402	402	0.09
75	B	362	362	0.18
76	B	319	319	0.46
77	B	116	116	1.44
78	B	28	28	0.15

Unscaled Zero Point Vibrational Energy (zpe) 51155.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 51155.8 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 B97D3/6-311G*

A	B	C
0.04256	0.01634	0.01370

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.358	-1.731	-1.536
C2	1.358	1.731	-1.536
C3	1.354	0.916	-0.401
C4	0.125	3.421	-0.323
C5	-0.742	-2.987	-1.501
C6	0.742	2.987	-1.501
C7	-1.354	-0.916	-0.401
C8	-0.125	-3.421	-0.323
C9	-0.739	-1.339	0.787
C10	0.739	1.339	0.787
C11	0.125	2.601	0.810
C12	-0.125	-2.601	0.810
C13	-0.653	-0.423	1.985
C14	0.653	0.423	1.985
H15	-1.837	-1.383	-2.451
H16	1.837	1.383	-2.451
H17	-0.744	-3.624	-2.385
H18	0.744	3.624	-2.385
H19	-1.817	0.070	-0.440
H20	1.817	-0.070	-0.440
H21	-0.352	4.400	-0.284
H22	0.352	-4.400	-0.284
H23	-0.359	2.943	1.726
H24	0.359	-2.943	1.726
H25	1.514	-0.259	2.001
H26	-1.514	0.259	2.001
H27	-0.690	-1.011	2.913
H28	0.690	1.011	2.913

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		4.4006	3.9563	5.4971	1.3985	5.1642	1.3977	2.4176	2.4362	4.3840	5.1451	2.7888	3.8217	4.5913	1.0898	4.5548	2.1630	5.8150	2.1581	3.7473	6.3380	3.4074	5.7872	3.8801	4.7881	4.0618	4.5560	5.6129
C2	4.4006		1.3977	2.4176	5.1642	1.3985	3.9563	5.4971	4.3840	2.4362	2.7888	5.1451	4.5913	3.8217	4.5548	1.0898	5.8150	2.1630	3.7473	2.1581	3.4074	6.3380	3.8801	5.7872	4.0618	4.7881	5.6129	4.5560
C3	3.9563	1.3977		2.7911	4.5644	2.4235	3.2700	4.5828	3.2980	1.4032	2.4115	4.0030	3.3930	2.5352	4.4356	2.1570	5.3803	3.4121	3.2825	1.0895	3.8811	5.4106	3.4013	4.5176	2.6788	3.7984	4.3442	3.3810
C4	5.4971	2.4176	2.7911		6.5723	1.3992	4.5828	6.8460	4.9628	2.4378	1.3978	6.1322	4.5499	3.8194	5.6089	3.4075	7.3915	2.1630	3.8751	3.8804	1.0900	7.8238	2.1583	6.6895	4.5679	4.2524	5.5469	4.0734
C5	1.3985	5.1642	4.5644	6.5723		6.1546	2.4235	1.3992	2.8201	5.1124	6.1084	2.4227	4.3280	5.0716	2.1615	5.1623	1.0897	6.8326	3.4093	4.0227	7.4961	2.1622	6.7619	3.4099	4.9794	4.8369	4.8363	6.1246
C6	5.1642	1.3985	2.4235	1.3992	6.1546		4.5644	6.5723	5.1124	2.8201	2.4227	6.1084	5.0716	4.3280	5.1623	2.1615	6.8326	1.0897	4.0227	3.4093	2.1622	7.4961	3.4099	6.7619	4.8369	4.9794	6.1246	4.8363
C7	1.3977	3.9563	3.2700	4.5828	2.4235	4.5644		2.7911	1.4032	3.2980	4.0030	2.4115	2.5352	3.3930	2.1570	4.4356	3.4121	5.3803	1.0895	3.2825	5.4106	3.8811	4.5176	3.4013	3.7984	2.6788	3.3810	4.3442
C8	2.4176	5.4971	4.5828	6.8460	1.3992	6.5723	2.7911		2.4378	4.9628	6.1322	1.3978	3.8194	4.5499	3.4075	5.6089	2.1630	7.3915	3.8804	3.8751	7.8238	1.0900	6.6895	2.1583	4.2524	4.5679	4.0734	5.5469
C9	2.4362	4.3840	3.2980	4.9628	2.8201	5.1124	1.4032	2.4378		3.0581	4.0332	1.4037	1.5099	2.5444	3.4193	4.9528	3.9097	6.0735	2.1565	3.1062	5.8503	3.4219	4.4000	2.1590	2.7775	2.1507	2.1512	3.4755
C10	4.3840	2.4362	1.4032	2.4378	5.1124	2.8201	3.2980	4.9628	3.0581		1.4037	4.0332	2.5444	1.5099	4.9528	3.4193	6.0735	3.9097	3.1062	2.1565	3.4219	5.8503	2.1590	4.4000	2.1507	2.7775	3.4755	2.1512
C11	5.1451	2.7888	2.4115	1.3978	6.1084	2.4227	4.0030	6.1322	4.0332	1.4037		5.2078	3.3361	2.5302	5.5097	3.8786	7.0505	3.4112	3.4265	3.3992	2.1589	7.0892	1.0913	5.6242	3.3948	3.0970	4.2580	2.6962
C12	2.7888	5.1451	4.0030	6.1322	2.4227	6.1084	2.4115	1.3978	1.4037	4.0332	5.2078		2.5302	3.3361	3.8786	5.5097	3.4112	7.0505	3.3992	3.4265	7.0892	2.1589	5.6242	1.0913	3.0970	3.3948	2.6962	4.2580
C13	3.8217	4.5913	3.3930	4.5499	4.3280	5.0716	2.5352	3.8194	1.5099	2.5444	3.3361	2.5302		1.5555	4.6902	5.3977	5.4175	6.1173	2.7342	3.4788	5.3382	4.6875	3.3889	2.7280	2.1726	1.0983	1.0991	2.1724
C14	4.5913	3.8217	2.5352	3.8194	5.0716	4.3280	3.3930	4.5499	2.5444	1.5099	2.5302	3.3361	1.5555		5.3977	4.6902	6.1173	5.4175	3.4788	2.7342	4.6875	5.3382	2.7280	3.3889	1.0983	2.1726	2.1724	1.0991
H15	1.0898	4.5548	4.4356	5.6089	2.1615	5.1623	2.1570	3.4075	3.4193	4.9528	5.5097	3.8786	4.6902	5.3977		4.5998	2.4940	5.6335	2.4810	4.3730	6.3516	4.3112	6.1926	4.9699	5.6844	4.7561	5.4973	6.3941
H16	4.5548	1.0898	2.1570	3.4075	5.1623	2.1615	4.4356	5.6089	4.9528	3.4193	3.8786	5.5097	5.3977	4.6902	4.5998		5.6335	2.4940	4.3730	2.4810	4.3112	6.3516	4.9699	6.1926	4.7561	5.6844	6.3941	5.4973
H17	2.1630	5.8150	5.3803	7.3915	1.0897	6.8326	3.4121	2.1630	3.9097	6.0735	7.0505	3.4112	5.4175	6.1173	2.4940	5.6335		7.3985	4.3102	4.7930	8.3032	2.4935	7.7572	4.3104	5.9715	5.9083	5.9075	7.1834
H18	5.8150	2.1630	3.4121	2.1630	6.8326	1.0897	5.3803	7.3915	6.0735	3.9097	3.4112	7.0505	6.1173	5.4175	5.6335	2.4940	7.3985		4.7930	4.3102	2.4935	8.3032	4.3104	7.7572	5.9083	5.9715	7.1834	5.9075
H19	2.1581	3.7473	3.2825	3.8751	3.4093	4.0227	1.0895	3.8804	2.1565	3.1062	3.4265	3.3992	2.7342	3.4788	2.4810	4.3730	4.3102	4.7930		3.6366	4.5738	4.9704	3.8825	4.3013	4.1424	2.4670	3.6981	4.2906
H20	3.7473	2.1581	1.0895	3.8804	4.0227	3.4093	3.2825	3.8751	3.1062	2.1565	3.3992	3.4265	3.4788	2.7342	4.3730	2.4810	4.7930	4.3102	3.6366		4.9704	4.5738	4.3013	3.8825	2.4670	4.1424	4.2906	3.6981
H21	6.3380	3.4074	3.8811	1.0900	7.4961	2.1622	5.4106	7.8238	5.8503	3.4219	2.1589	7.0892	5.3382	4.6875	6.3516	4.3112	8.3032	2.4935	4.5738	4.9704		8.8276	2.4823	7.6463	5.5142	4.8702	6.2934	4.7740
H22	3.4074	6.3380	5.4106	7.8238	2.1622	7.4961	3.8811	1.0900	3.4219	5.8503	7.0892	2.1589	4.6875	5.3382	4.3112	6.3516	2.4935	8.3032	4.9704	4.5738	8.8276		7.6463	2.4823	4.8702	5.5142	4.7740	6.2934
H23	5.7872	3.8801	3.4013	2.1583	6.7619	3.4099	4.5176	6.6895	4.4000	2.1590	1.0913	5.6242	3.3889	2.7280	6.1926	4.9699	7.7572	4.3104	3.8825	4.3013	2.4823	7.6463		5.9301	3.7196	2.9352	4.1415	2.4986
H24	3.8801	5.7872	4.5176	6.6895	3.4099	6.7619	3.4013	2.1583	2.1590	4.4000	5.6242	1.0913	2.7280	3.3889	4.9699	6.1926	4.3104	7.7572	4.3013	3.8825	7.6463	2.4823	5.9301		2.9352	3.7196	2.4986	4.1415
H25	4.7881	4.0618	2.6788	4.5679	4.9794	4.8369	3.7984	4.2524	2.7775	2.1507	3.3948	3.0970	2.1726	1.0983	5.6844	4.7561	5.9715	5.9083	4.1424	2.4670	5.5142	4.8702	3.7196	2.9352		3.0713	2.5004	1.7666
H26	4.0618	4.7881	3.7984	4.2524	4.8369	4.9794	2.6788	4.5679	2.1507	2.7775	3.0970	3.3948	1.0983	2.1726	4.7561	5.6844	5.9083	5.9715	2.4670	4.1424	4.8702	5.5142	2.9352	3.7196	3.0713		1.7666	2.5004
H27	4.5560	5.6129	4.3442	5.5469	4.8363	6.1246	3.3810	4.0734	2.1512	3.4755	4.2580	2.6962	1.0991	2.1724	5.4973	6.3941	5.9075	7.1834	3.6981	4.2906	6.2934	4.7740	4.1415	2.4986	2.5004	1.7666		2.4476
H28	5.6129	4.5560	3.3810	4.0734	6.1246	4.8363	4.3442	5.5469	3.4755	2.1512	2.6962	4.2580	2.1724	1.0991	6.3941	5.4973	7.1834	5.9075	4.2906	3.6981	4.7740	6.2934	2.4986	4.1415	1.7666	2.5004	2.4476

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.567		C1	C5	H17	120.247
C1	C7	C9	120.862		C1	C7	H19	119.868
C2	C3	C10	120.862		C2	C3	H20	119.868
C2	C6	C4	119.567		C2	C6	H18	120.247
C3	C2	C6	120.156		C3	C2	H16	119.741
C3	C10	C11	118.434		C3	C10	C14	120.931
C4	C6	H18	120.186		C4	C11	C10	120.955
C4	C11	H23	119.733		C5	C1	C7	120.156
C5	C1	H15	120.103		C5	C8	C12	120.026
C5	C8	H22	120.083		C6	C2	H16	120.103
C6	C4	C11	120.026		C6	C4	H21	120.083
C7	C1	H15	119.741		C7	C9	C12	118.434
C7	C9	C13	120.931		C8	C5	H17	120.186
C8	C12	C9	120.955		C8	C12	H24	119.733
C9	C7	H19	119.259		C9	C12	H24	119.312
C9	C13	C14	112.193		C9	C13	H26	110.091
C9	C13	H27	110.084		C10	C3	H20	119.259
C10	C11	H23	119.312		C10	C14	C13	112.193
C10	C14	H25	110.091		C10	C14	H28	110.084
C11	C4	H21	119.891		C11	C10	C14	120.501
C12	C8	H22	119.891		C12	C9	C13	120.501
C13	C14	H25	108.680		C13	C14	H28	108.619
C14	C13	H26	108.680		C14	C13	H27	108.619
H25	C14	H28	107.020		H26	C13	H27	107.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.169
2	C	-0.169
3	C	-0.192
4	C	-0.172
5	C	-0.179
6	C	-0.179
7	C	-0.192
8	C	-0.172
9	C	0.097
10	C	0.097
11	C	-0.202
12	C	-0.202
13	C	-0.464
14	C	-0.464
15	H	0.173
16	H	0.173
17	H	0.172
18	H	0.172
19	H	0.180
20	H	0.180
21	H	0.172
22	H	0.172
23	H	0.164
24	H	0.164
25	H	0.212
26	H	0.212
27	H	0.207
28	H	0.207

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	0.189	0.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -86.552 -5.832 0.000 y -5.832 -79.754 0.000 z 0.000 0.000 -76.309

Traceless   x y z x -8.521 -5.832 0.000 y -5.832 1.676 0.000 z 0.000 0.000 6.844

Polar 3z2-r2 13.689 x2-y2 -6.798 xy -5.832 xz 0.000 yz 0.000

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

	x	y	z
x	14.404	-2.589	0.000
y	-2.589	25.983	0.000
z	0.000	0.000	23.955

<r²> (average value of r²) Ų

<r2>	796.407
(<r2>)1/2	28.221