All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

Energy calculated at B97D3/cc-pVDZ

	hartrees
Energy at 0K	-541.611972
Energy at 298.15K
HF Energy	-541.611972
Nuclear repulsion energy	808.971497

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/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	3148	3121	23.64
2	A	3137	3110	2.59
3	A	3128	3102	29.12
4	A	3118	3092	0.30
5	A	3107	3080	19.68
6	A	3029	3003	24.33
7	A	2986	2960	54.37
8	A	1620	1606	1.92
9	A	1597	1584	0.18
10	A	1492	1479	7.93
11	A	1450	1438	1.88
12	A	1440	1428	0.99
13	A	1362	1350	0.27
14	A	1321	1310	1.06
15	A	1292	1281	0.60
16	A	1216	1205	0.49
17	A	1183	1173	2.04
18	A	1173	1163	1.32
19	A	1152	1142	0.01
20	A	1087	1078	3.43
21	A	1033	1024	2.26
22	A	997	989	0.07
23	A	989	981	0.11
24	A	974	966	0.13
25	A	953	945	0.01
26	A	935	927	0.15
27	A	896	888	0.13
28	A	835	828	0.06
29	A	764	758	1.01
30	A	741	735	1.07
31	A	697	692	4.14
32	A	621	615	0.03
33	A	531	526	1.79
34	A	483	479	0.26
35	A	403	400	0.00
36	A	370	366	0.06
37	A	233	231	0.23
38	A	115	114	0.01
39	A	56	55	0.00
40	A	22	22	0.00
41	B	3148	3121	13.13
42	B	3137	3110	87.58
43	B	3128	3102	3.87
44	B	3118	3092	1.07
45	B	3107	3080	2.13
46	B	3041	3015	34.20
47	B	2981	2955	20.97
48	B	1619	1605	5.18
49	B	1598	1584	0.70
50	B	1494	1481	6.64
51	B	1450	1438	6.86
52	B	1431	1419	6.15
53	B	1362	1351	0.69
54	B	1331	1320	8.36
55	B	1314	1303	0.46
56	B	1198	1188	3.00
57	B	1173	1163	0.39
58	B	1151	1142	0.02
59	B	1138	1129	1.07
60	B	1071	1062	7.86
61	B	1032	1023	3.35
62	B	997	989	0.51
63	B	975	967	0.17
64	B	954	946	0.22
65	B	928	920	3.93
66	B	883	875	0.42
67	B	835	828	0.05
68	B	771	764	3.11
69	B	749	743	24.71
70	B	698	692	54.46
71	B	621	616	0.23
72	B	581	576	10.36
73	B	504	500	10.02
74	B	402	399	0.09
75	B	359	356	0.07
76	B	318	315	0.39
77	B	117	116	0.96
78	B	31	31	0.15

Unscaled Zero Point Vibrational Energy (zpe) 51213.9 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 50778.6 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/cc-pVDZ

A	B	C
0.04202	0.01628	0.01369

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.674	-1.461	-1.530
C2	1.674	1.461	-1.530
C3	1.518	0.661	-0.389
C4	0.715	3.343	-0.338
C5	-1.272	-2.805	-1.509
C6	1.272	2.805	-1.509
C7	-1.518	-0.661	-0.389
C8	-0.715	-3.343	-0.338
C9	-0.961	-1.188	0.791
C10	0.961	1.188	0.791
C11	0.561	2.538	0.800
C12	-0.561	-2.538	0.800
C13	-0.715	-0.306	1.994
C14	0.715	0.306	1.994
H15	-2.107	-1.032	-2.440
H16	2.107	1.032	-2.440
H17	-1.393	-3.432	-2.400
H18	1.393	3.432	-2.400
H19	-1.818	0.392	-0.417
H20	1.818	-0.392	-0.417
H21	0.402	4.393	-0.310
H22	-0.402	-4.393	-0.310
H23	0.124	2.963	1.712
H24	-0.124	-2.963	1.712
H25	1.453	-0.517	2.016
H26	-1.453	0.517	2.016
H27	-0.848	-0.889	2.925
H28	0.848	0.889	2.925

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		4.4440	3.9988	5.4958	1.4028	5.1846	1.4019	2.4245	2.4437	4.3984	5.1397	2.7971	3.8307	4.6099	1.0961	4.6196	2.1722	5.8403	2.1671	3.8172	6.3299	3.4203	5.7719	3.8946	4.8210	4.0665	4.5667	5.6328
C2	4.4440		1.4019	2.4245	5.1846	1.4028	3.9988	5.4958	4.3984	2.4437	2.7971	5.1397	4.6099	3.8307	4.6196	1.0961	5.8403	2.1722	3.8172	2.1671	3.4203	6.3299	3.8946	5.7719	4.0665	4.8210	5.6328	4.5667
C3	3.9988	1.4019		2.7994	4.5880	2.4311	3.3107	4.5844	3.3098	1.4077	2.4189	3.9963	3.4063	2.5403	4.4958	2.1658	5.4101	3.4254	3.3460	1.0959	3.8956	5.4069	3.4142	4.4994	2.6793	3.8250	4.3570	3.3890
C4	5.4958	2.4245	2.7994		6.5660	1.4034	4.5844	6.8363	4.9606	2.4453	1.4021	6.1240	4.5607	3.8288	5.6140	3.4202	7.3884	2.1722	3.8887	3.8952	1.0963	7.8157	2.1673	6.6832	4.5805	4.2694	5.5676	4.0846
C5	1.4028	5.1846	4.5880	6.5660		6.1600	2.4311	1.4034	2.8292	5.1204	6.1024	2.4303	4.3391	5.0894	2.1705	5.1968	1.0960	6.8409	3.4228	4.0691	7.4866	2.1712	6.7523	3.4232	5.0087	4.8471	4.8486	6.1482
C6	5.1846	1.4028	2.4311	1.4034	6.1600		4.5880	6.5660	5.1204	2.8292	2.4303	6.1024	5.0894	4.3391	5.1968	2.1705	6.8409	1.0960	4.0691	3.4228	2.1712	7.4866	3.4232	6.7523	4.8471	5.0087	6.1482	4.8486
C7	1.4019	3.9988	3.3107	4.5844	2.4311	4.5880		2.7994	1.4077	3.3098	3.9963	2.4189	2.5403	3.4063	2.1658	4.4958	3.4254	5.4101	1.0959	3.3460	5.4069	3.8956	4.4994	3.4142	3.8250	2.6793	3.3890	4.3570
C8	2.4245	5.4958	4.5844	6.8363	1.4034	6.5660	2.7994		2.4453	4.9606	6.1240	1.4021	3.8288	4.5607	3.4202	5.6140	2.1722	7.3884	3.8952	3.8887	7.8157	1.0963	6.6832	2.1673	4.2694	4.5805	4.0846	5.5676
C9	2.4437	4.3984	3.3098	4.9606	2.8292	5.1204	1.4077	2.4453		3.0552	4.0246	1.4081	1.5115	2.5470	3.4326	4.9781	3.9251	6.0882	2.1659	3.1322	5.8492	3.4349	4.3877	2.1678	2.7883	2.1558	2.1572	3.4837
C10	4.3984	2.4437	1.4077	2.4453	5.1204	2.8292	3.3098	4.9606	3.0552		1.4081	4.0246	2.5470	1.5115	4.9781	3.4326	6.0882	3.9251	3.1322	2.1659	3.4349	5.8492	2.1678	4.3877	2.1558	2.7883	3.4837	2.1572
C11	5.1397	2.7971	2.4189	1.4021	6.1024	2.4303	3.9963	6.1240	4.0246	1.4081		5.1985	3.3385	2.5360	5.5101	3.8932	7.0496	3.4247	3.4266	3.4126	2.1676	7.0849	1.0974	5.6179	3.4066	3.1018	4.2717	2.7049
C12	2.7971	5.1397	3.9963	6.1240	2.4303	6.1024	2.4189	1.4021	1.4081	4.0246	5.1985		2.5360	3.3385	3.8932	5.5101	3.4247	7.0496	3.4126	3.4266	7.0849	2.1676	5.6179	1.0974	3.1018	3.4066	2.7049	4.2717
C13	3.8307	4.6099	3.4063	4.5607	4.3391	5.0894	2.5403	3.8288	1.5115	2.5470	3.3385	2.5360		1.5555	4.7044	5.4242	5.4349	6.1423	2.7420	3.4978	5.3518	4.7021	3.3869	2.7362	2.1778	1.1055	1.1060	2.1765
C14	4.6099	3.8307	2.5403	3.8288	5.0894	4.3391	3.4063	4.5607	2.5470	1.5115	2.5360	3.3385	1.5555		5.4242	4.7044	6.1423	5.4349	3.4978	2.7420	4.7021	5.3518	2.7362	3.3869	1.1055	2.1778	2.1765	1.1060
H15	1.0961	4.6196	4.4958	5.6140	2.1705	5.1968	2.1658	3.4202	3.4326	4.9781	5.5101	3.8932	4.7044	5.4242		4.6927	2.5046	5.6728	2.4912	4.4618	6.3449	4.3293	6.1787	4.9906	5.7271	4.7630	5.5128	6.4193
H16	4.6196	1.0961	2.1658	3.4202	5.1968	2.1705	4.4958	5.6140	4.9781	3.4326	3.8932	5.5101	5.4242	4.7044	4.6927		5.6728	2.5046	4.4618	2.4912	4.3293	6.3449	4.9906	6.1787	4.7630	5.7271	6.4193	5.5128
H17	2.1722	5.8403	5.4101	7.3884	1.0960	6.8409	3.4254	2.1722	3.9251	6.0882	7.0496	3.4247	5.4349	6.1423	2.5046	5.6728		7.4080	4.3287	4.8456	8.2955	2.5044	7.7526	4.3289	6.0083	5.9241	5.9257	7.2144
H18	5.8403	2.1722	3.4254	2.1722	6.8409	1.0960	5.4101	7.3884	6.0882	3.9251	3.4247	7.0496	6.1423	5.4349	5.6728	2.5046	7.4080		4.8456	4.3287	2.5044	8.2955	4.3289	7.7526	5.9241	6.0083	7.2144	5.9257
H19	2.1671	3.8172	3.3460	3.8887	3.4228	4.0691	1.0959	3.8952	2.1659	3.1322	3.4266	3.4126	2.7420	3.4978	2.4912	4.4618	4.3287	4.8456		3.7189	4.5761	4.9914	3.8611	4.3197	4.1762	2.4634	3.7082	4.3032
H20	3.8172	2.1671	1.0959	3.8952	4.0691	3.4228	3.3460	3.8887	3.1322	2.1659	3.4126	3.4266	3.4978	2.7420	4.4618	2.4912	4.8456	4.3287	3.7189		4.9914	4.5761	4.3197	3.8611	2.4634	4.1762	4.3032	3.7082
H21	6.3299	3.4203	3.8956	1.0963	7.4866	2.1712	5.4069	7.8157	5.8492	3.4349	2.1676	7.0849	5.3518	4.7021	6.3449	4.3293	8.2955	2.5044	4.5761	4.9914		8.8224	2.4925	7.6468	5.5335	4.8865	6.3190	4.7896
H22	3.4203	6.3299	5.4069	7.8157	2.1712	7.4866	3.8956	1.0963	3.4349	5.8492	7.0849	2.1676	4.7021	5.3518	4.3293	6.3449	2.5044	8.2955	4.9914	4.5761	8.8224		7.6468	2.4925	4.8865	5.5335	4.7896	6.3190
H23	5.7719	3.8946	3.4142	2.1673	6.7523	3.4232	4.4994	6.6832	4.3877	2.1678	1.0974	5.6179	3.3869	2.7362	6.1787	4.9906	7.7526	4.3289	3.8611	4.3197	2.4925	7.6468		5.9310	3.7371	2.9260	4.1538	2.5090
H24	3.8946	5.7719	4.4994	6.6832	3.4232	6.7523	3.4142	2.1673	2.1678	4.3877	5.6179	1.0974	2.7362	3.3869	4.9906	6.1787	4.3289	7.7526	4.3197	3.8611	7.6468	2.4925	5.9310		2.9260	3.7371	2.5090	4.1538
H25	4.8210	4.0665	2.6793	4.5805	5.0087	4.8471	3.8250	4.2694	2.7883	2.1558	3.4066	3.1018	2.1778	1.1055	5.7271	4.7630	6.0083	5.9241	4.1762	2.4634	5.5335	4.8865	3.7371	2.9260		3.0836	2.5012	1.7799
H26	4.0665	4.8210	3.8250	4.2694	4.8471	5.0087	2.6793	4.5805	2.1558	2.7883	3.1018	3.4066	1.1055	2.1778	4.7630	5.7271	5.9241	6.0083	2.4634	4.1762	4.8865	5.5335	2.9260	3.7371	3.0836		1.7799	2.5012
H27	4.5667	5.6328	4.3570	5.5676	4.8486	6.1482	3.3890	4.0846	2.1572	3.4837	4.2717	2.7049	1.1060	2.1765	5.5128	6.4193	5.9257	7.2144	3.7082	4.3032	6.3190	4.7896	4.1538	2.5090	2.5012	1.7799		2.4572
H28	5.6328	4.5667	3.3890	4.0846	6.1482	4.8486	4.3570	5.5676	3.4837	2.1572	2.7049	4.2717	2.1765	1.1060	6.4193	5.5128	7.2144	5.9257	4.3032	3.7082	4.7896	6.3190	2.5090	4.1538	1.7799	2.5012	2.4572

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C8	119.536		C1	C5	H17	120.260
C1	C7	C9	120.861		C1	C7	H19	119.865
C2	C3	C10	120.861		C2	C3	H20	119.865
C2	C6	C4	119.536		C2	C6	H18	120.260
C3	C2	C6	120.180		C3	C2	H16	119.733
C3	C10	C11	118.416		C3	C10	C14	120.919
C4	C6	H18	120.204		C4	C11	C10	120.955
C4	C11	H23	119.749		C5	C1	C7	120.180
C5	C1	H15	120.086		C5	C8	C12	120.052
C5	C8	H22	120.087		C6	C2	H16	120.086
C6	C4	C11	120.052		C6	C4	H21	120.087
C7	C1	H15	119.733		C7	C9	C12	118.416
C7	C9	C13	120.919		C8	C5	H17	120.204
C8	C12	C9	120.955		C8	C12	H24	119.749
C9	C7	H19	119.268		C9	C12	H24	119.296
C9	C13	C14	112.280		C9	C13	H26	109.958
C9	C13	H27	110.042		C10	C3	H20	119.268
C10	C11	H23	119.296		C10	C14	C13	112.280
C10	C14	H25	109.958		C10	C14	H28	110.042
C11	C4	H21	119.860		C11	C10	C14	120.553
C12	C8	H22	119.860		C12	C9	C13	120.553
C13	C14	H25	108.677		C13	C14	H28	108.541
C14	C13	H26	108.677		C14	C13	H27	108.541
H25	C14	H28	107.196		H26	C13	H27	107.196

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.041
2	C	0.041
3	C	0.041
4	C	0.038
5	C	0.028
6	C	0.028
7	C	0.041
8	C	0.038
9	C	-0.074
10	C	-0.074
11	C	0.023
12	C	0.023
13	C	0.079
14	C	0.079
15	H	-0.032
16	H	-0.032
17	H	-0.034
18	H	-0.034
19	H	-0.040
20	H	-0.040
21	H	-0.033
22	H	-0.033
23	H	-0.049
24	H	-0.049
25	H	0.005
26	H	0.005
27	H	0.005
28	H	0.005

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	0.267	0.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -87.060 -3.902 0.000 y -3.902 -78.592 0.000 z 0.000 0.000 -76.757

Traceless   x y z x -9.386 -3.902 0.000 y -3.902 3.316 0.000 z 0.000 0.000 6.069

Polar 3z2-r2 12.138 x2-y2 -8.468 xy -3.902 xz 0.000 yz 0.000

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

	x	y	z
x	13.355	-0.834	0.000
y	-0.834	26.438	0.000
z	0.000	0.000	23.931

<r²> (average value of r²) Ų

<r2>	799.213
(<r2>)1/2	28.270