All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-541.636086
Energy at 298.15K
HF Energy	-541.636086
Nuclear repulsion energy	810.244273

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/aug-cc-pVDZ

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	3144	3144	24.98
2	A	3133	3133	3.14
3	A	3124	3124	26.71
4	A	3115	3115	0.31
5	A	3104	3104	19.15
6	A	3031	3031	23.26
7	A	2988	2988	62.24
8	A	1611	1611	2.99
9	A	1588	1588	0.12
10	A	1484	1484	6.90
11	A	1452	1452	0.44
12	A	1441	1441	2.68
13	A	1355	1355	0.27
14	A	1321	1321	0.56
15	A	1288	1288	0.36
16	A	1211	1211	1.16
17	A	1178	1178	2.14
18	A	1175	1175	2.33
19	A	1153	1153	0.02
20	A	1086	1086	3.71
21	A	1030	1030	2.93
22	A	994	994	0.04
23	A	986	986	0.24
24	A	956	956	0.14
25	A	938	938	0.04
26	A	932	932	0.15
27	A	880	880	0.17
28	A	820	820	0.15
29	A	762	762	0.77
30	A	734	734	1.61
31	A	688	688	6.58
32	A	620	620	0.02
33	A	529	529	2.09
34	A	483	483	0.56
35	A	401	401	0.01
36	A	373	373	0.10
37	A	230	230	0.31
38	A	116	116	0.02
39	A	54	54	0.00
40	A	30	30	0.00
41	B	3144	3144	11.64
42	B	3133	3133	87.53
43	B	3124	3124	3.53
44	B	3115	3115	2.32
45	B	3104	3104	2.14
46	B	3044	3044	36.06
47	B	2983	2983	20.41
48	B	1609	1609	6.75
49	B	1588	1588	0.51
50	B	1486	1486	7.55
51	B	1443	1443	6.24
52	B	1442	1442	6.65
53	B	1355	1355	0.64
54	B	1328	1328	5.23
55	B	1315	1315	0.17
56	B	1194	1194	2.36
57	B	1175	1175	0.27
58	B	1153	1153	0.00
59	B	1139	1139	1.13
60	B	1071	1071	8.80
61	B	1028	1028	4.13
62	B	993	993	0.21
63	B	957	957	0.10
64	B	939	939	0.47
65	B	923	923	5.37
66	B	870	870	0.86
67	B	820	820	0.16
68	B	768	768	2.87
69	B	741	741	33.95
70	B	687	687	85.80
71	B	620	620	0.29
72	B	579	579	17.25
73	B	503	503	13.63
74	B	400	400	0.07
75	B	360	360	0.21
76	B	323	323	0.40
77	B	118	118	1.14
78	B	35	35	0.13

Unscaled Zero Point Vibrational Energy (zpe) 51071.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 51071.4 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/aug-cc-pVDZ

A	B	C
0.04169	0.01649	0.01384

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.682	-1.429	-1.527
C2	1.682	1.429	-1.527
C3	1.526	0.638	-0.379
C4	0.718	3.319	-0.351
C5	-1.276	-2.772	-1.518
C6	1.276	2.772	-1.518
C7	-1.526	-0.638	-0.379
C8	-0.718	-3.319	-0.351
C9	-0.967	-1.173	0.796
C10	0.967	1.173	0.796
C11	0.566	2.523	0.794
C12	-0.566	-2.523	0.794
C13	-0.718	-0.300	2.005
C14	0.718	0.300	2.005
H15	-2.115	-0.993	-2.433
H16	2.115	0.993	-2.433
H17	-1.397	-3.391	-2.412
H18	1.397	3.391	-2.412
H19	-1.824	0.414	-0.399
H20	1.824	-0.414	-0.399
H21	0.404	4.367	-0.332
H22	-0.404	-4.367	-0.332
H23	0.128	2.955	1.700
H24	-0.128	-2.955	1.700
H25	1.446	-0.527	2.027
H26	-1.446	0.527	2.027
H27	-0.853	-0.886	2.929
H28	0.853	0.886	2.929

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		4.4131	3.9849	5.4476	1.4032	5.1376	1.4024	2.4256	2.4440	4.3797	5.1041	2.7980	3.8306	4.6065	1.0944	4.5938	2.1711	5.7867	2.1652	3.8202	6.2742	3.4195	5.7364	3.8935	4.8194	4.0632	4.5649	5.6250
C2	4.4131		1.4024	2.4256	5.1376	1.4032	3.9849	5.4476	4.3797	2.4440	2.7980	5.1041	4.6065	3.8306	4.5938	1.0944	5.7867	2.1711	3.8202	2.1652	3.4195	6.2742	3.8935	5.7364	4.0632	4.8194	5.6250	4.5649
C3	3.9849	1.4024		2.7999	4.5584	2.4316	3.3085	4.5488	3.2982	1.4073	2.4188	3.9679	3.4058	2.5395	4.4877	2.1656	5.3766	3.4244	3.3583	1.0939	3.8944	5.3645	3.4129	4.4688	2.6744	3.8258	4.3508	3.3853
C4	5.4476	2.4256	2.7999		6.5140	1.4041	4.5488	6.7906	4.9326	2.4456	1.4026	6.0894	4.5506	3.8287	5.5635	3.4194	7.3303	2.1712	3.8602	3.8937	1.0945	7.7670	2.1652	6.6545	4.5796	4.2581	5.5597	4.0858
C5	1.4032	5.1376	4.5584	6.5140		6.1034	2.4316	1.4041	2.8294	5.0942	6.0640	2.4311	4.3390	5.0817	2.1690	5.1496	1.0942	6.7767	3.4210	4.0527	7.4292	2.1701	6.7176	3.4216	5.0016	4.8451	4.8486	6.1394
C6	5.1376	1.4032	2.4316	1.4041	6.1034		4.5584	6.5140	5.0942	2.8294	2.4311	6.0640	5.0817	4.3390	5.1496	2.1690	6.7767	1.0942	4.0527	3.4210	2.1701	7.4292	3.4216	6.7176	4.8451	5.0016	6.1394	4.8486
C7	1.4024	3.9849	3.3085	4.5488	2.4316	4.5584		2.7999	1.4073	3.2982	3.9679	2.4188	2.5395	3.4058	2.1656	4.4877	3.4244	5.3766	1.0939	3.3583	5.3645	3.8944	4.4688	3.4129	3.8258	2.6744	3.3853	4.3508
C8	2.4256	5.4476	4.5488	6.7906	1.4041	6.5140	2.7999		2.4456	4.9326	6.0894	1.4026	3.8287	4.5506	3.4194	5.5635	2.1712	7.3303	3.8937	3.8602	7.7670	1.0945	6.6545	2.1652	4.2581	4.5796	4.0858	5.5597
C9	2.4440	4.3797	3.2982	4.9326	2.8294	5.0942	1.4073	2.4456		3.0407	4.0013	1.4079	1.5113	2.5438	3.4316	4.9618	3.9236	6.0588	2.1644	3.1301	5.8178	3.4338	4.3656	2.1671	2.7849	2.1528	2.1552	3.4791
C10	4.3797	2.4440	1.4073	2.4456	5.0942	2.8294	3.2982	4.9326	3.0407		1.4079	4.0013	2.5438	1.5113	4.9618	3.4316	6.0588	3.9236	3.1301	2.1644	3.4338	5.8178	2.1671	4.3656	2.1528	2.7849	3.4791	2.1552
C11	5.1041	2.7980	2.4188	1.4026	6.0640	2.4311	3.9679	6.0894	4.0013	1.4079		5.1710	3.3294	2.5354	5.4738	3.8923	7.0071	3.4238	3.4035	3.4109	2.1670	7.0483	1.0955	5.5955	3.4052	3.0907	4.2657	2.7054
C12	2.7980	5.1041	3.9679	6.0894	2.4311	6.0640	2.4188	1.4026	1.4079	4.0013	5.1710		2.5354	3.3294	3.8923	5.4738	3.4238	7.0071	3.4109	3.4035	7.0483	2.1670	5.5955	1.0955	3.0907	3.4052	2.7054	4.2657
C13	3.8306	4.6065	3.4058	4.5506	4.3390	5.0817	2.5395	3.8287	1.5113	2.5438	3.3294	2.5354		1.5567	4.7033	5.4213	5.4330	6.1322	2.7412	3.5010	5.3390	4.7008	3.3773	2.7365	2.1761	1.1022	1.1030	2.1752
C14	4.6065	3.8306	2.5395	3.8287	5.0817	4.3390	3.4058	4.5506	2.5438	1.5113	2.5354	3.3294	1.5567		5.4213	4.7033	6.1322	5.4330	3.5010	2.7412	4.7008	5.3390	2.7365	3.3773	1.1022	2.1761	2.1752	1.1030
H15	1.0944	4.5938	4.4877	5.5635	2.1690	5.1496	2.1656	3.4194	3.4316	4.9618	5.4738	3.8923	4.7033	5.4213		4.6740	2.5027	5.6175	2.4899	4.4712	6.2841	4.3267	6.1402	4.9878	5.7261	4.7587	5.5094	6.4103
H16	4.5938	1.0944	2.1656	3.4194	5.1496	2.1690	4.4877	5.5635	4.9618	3.4316	3.8923	5.4738	5.4213	4.7033	4.6740		5.6175	2.5027	4.4712	2.4899	4.3267	6.2841	4.9878	6.1402	4.7587	5.7261	6.4103	5.5094
H17	2.1711	5.7867	5.3766	7.3303	1.0942	6.7767	3.4244	2.1712	3.9236	6.0588	7.0071	3.4238	5.4330	6.1322	2.5027	5.6175		7.3342	4.3256	4.8257	8.2309	2.5028	7.7139	4.3257	5.9991	5.9206	5.9242	7.2031
H18	5.7867	2.1711	3.4244	2.1712	6.7767	1.0942	5.3766	7.3303	6.0588	3.9236	3.4238	7.0071	6.1322	5.4330	5.6175	2.5027	7.3342		4.8257	4.3256	2.5028	8.2309	4.3257	7.7139	5.9206	5.9991	7.2031	5.9242
H19	2.1652	3.8202	3.3583	3.8602	3.4210	4.0527	1.0939	3.8937	2.1644	3.1301	3.4035	3.4109	2.7412	3.5010	2.4899	4.4712	4.3256	4.8257		3.7419	4.5381	4.9882	3.8310	4.3173	4.1797	2.4582	3.7035	4.2977
H20	3.8202	2.1652	1.0939	3.8937	4.0527	3.4210	3.3583	3.8602	3.1301	2.1644	3.4109	3.4035	3.5010	2.7412	4.4712	2.4899	4.8257	4.3256	3.7419		4.9882	4.5381	4.3173	3.8310	2.4582	4.1797	4.2977	3.7035
H21	6.2742	3.4195	3.8944	1.0945	7.4292	2.1701	5.3645	7.7670	5.8178	3.4338	2.1670	7.0483	5.3390	4.7008	6.2841	4.3267	8.2309	2.5028	4.5381	4.9882		8.7712	2.4903	7.6175	5.5319	4.8719	6.3101	4.7910
H22	3.4195	6.2742	5.3645	7.7670	2.1701	7.4292	3.8944	1.0945	3.4338	5.8178	7.0483	2.1670	4.7008	5.3390	4.3267	6.2841	2.5028	8.2309	4.9882	4.5381	8.7712		7.6175	2.4903	4.8719	5.5319	4.7910	6.3101
H23	5.7364	3.8935	3.4129	2.1652	6.7176	3.4216	4.4688	6.6545	4.3656	2.1671	1.0955	5.5955	3.3773	2.7365	6.1402	4.9878	7.7139	4.3257	3.8310	4.3173	2.4903	7.6175		5.9157	3.7374	2.9121	4.1509	2.5129
H24	3.8935	5.7364	4.4688	6.6545	3.4216	6.7176	3.4129	2.1652	2.1671	4.3656	5.5955	1.0955	2.7365	3.3773	4.9878	6.1402	4.3257	7.7139	4.3173	3.8310	7.6175	2.4903	5.9157		2.9121	3.7374	2.5129	4.1509
H25	4.8194	4.0632	2.6744	4.5796	5.0016	4.8451	3.8258	4.2581	2.7849	2.1528	3.4052	3.0907	2.1761	1.1022	5.7261	4.7587	5.9991	5.9206	4.1797	2.4582	5.5319	4.8719	3.7374	2.9121		3.0783	2.4957	1.7787
H26	4.0632	4.8194	3.8258	4.2581	4.8451	5.0016	2.6744	4.5796	2.1528	2.7849	3.0907	3.4052	1.1022	2.1761	4.7587	5.7261	5.9206	5.9991	2.4582	4.1797	4.8719	5.5319	2.9121	3.7374	3.0783		1.7787	2.4957
H27	4.5649	5.6250	4.3508	5.5597	4.8486	6.1394	3.3853	4.0858	2.1552	3.4791	4.2657	2.7054	1.1030	2.1752	5.5094	6.4103	5.9242	7.2031	3.7035	4.2977	6.3101	4.7910	4.1509	2.5129	2.4957	1.7787		2.4603
H28	5.6250	4.5649	3.3853	4.0858	6.1394	4.8486	4.3508	5.5597	3.4791	2.1552	2.7054	4.2657	2.1752	1.1030	6.4103	5.5094	7.2031	5.9242	4.2977	3.7035	4.7910	6.3101	2.5129	4.1509	1.7787	2.4957	2.4603

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.543		C1	C5	H17	120.261
C1	C7	C9	120.878		C1	C7	H19	119.796
C2	C3	C10	120.878		C2	C3	H20	119.796
C2	C6	C4	119.543		C2	C6	H18	120.261
C3	C2	C6	120.149		C3	C2	H16	119.799
C3	C10	C11	118.449		C3	C10	C14	120.904
C4	C6	H18	120.197		C4	C11	C10	120.951
C4	C11	H23	119.658		C5	C1	C7	120.149
C5	C1	H15	120.051		C5	C8	C12	120.031
C5	C8	H22	120.070		C6	C2	H16	120.051
C6	C4	C11	120.031		C6	C4	H21	120.070
C7	C1	H15	119.799		C7	C9	C12	118.449
C7	C9	C13	120.904		C8	C5	H17	120.197
C8	C12	C9	120.951		C8	C12	H24	119.658
C9	C7	H19	119.315		C9	C12	H24	119.391
C9	C13	C14	112.013		C9	C13	H26	109.928
C9	C13	H27	110.075		C10	C3	H20	119.315
C10	C11	H23	119.391		C10	C14	C13	112.013
C10	C14	H25	109.928		C10	C14	H28	110.075
C11	C4	H21	119.898		C11	C10	C14	120.529
C12	C8	H22	119.898		C12	C9	C13	120.529
C13	C14	H25	108.647		C13	C14	H28	108.529
C14	C13	H26	108.647		C14	C13	H27	108.529
H25	C14	H28	107.527		H26	C13	H27	107.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.070
2	C	0.070
3	C	1.079
4	C	0.250
5	C	0.807
6	C	0.807
7	C	1.079
8	C	0.250
9	C	1.367
10	C	1.367
11	C	0.875
12	C	0.875
13	C	0.639
14	C	0.639
15	H	-0.755
16	H	-0.755
17	H	-0.714
18	H	-0.714
19	H	-1.044
20	H	-1.044
21	H	-0.727
22	H	-0.727
23	H	-0.980
24	H	-0.980
25	H	-0.440
26	H	-0.440
27	H	-0.427
28	H	-0.427

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	0.343	0.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -88.862 -4.312 0.000 y -4.312 -79.906 0.000 z 0.000 0.000 -77.724

Traceless   x y z x -10.047 -4.312 0.000 y -4.312 3.387 0.000 z 0.000 0.000 6.659

Polar 3z2-r2 13.319 x2-y2 -8.956 xy -4.312 xz 0.000 yz 0.000

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

	x	y	z
x	18.272	0.262	0.000
y	0.262	29.102	0.000
z	0.000	0.000	26.419

<r²> (average value of r²) Ų

<r2>	793.832
(<r2>)1/2	28.175