CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2	¹A

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-457.688672
Energy at 298.15K	-457.699761
Nuclear repulsion energy	603.660111

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3386	3056	0.00
2	A	3368	3040	0.00
3	A	3350	3023	0.00
4	A	1776	1603	0.00
5	A	1676	1513	0.00
6	A	1395	1259	0.00
7	A	1331	1201	0.00
8	A	1159	1046	0.00
9	A	1141	1030	0.00
10	A	1107	1000	0.00
11	A	994	897	0.00
12	A	824	744	0.00
13	A	474	428	0.00
14	A	333	301	0.00
15	A	60	54	0.00
16	B₁	3385	3055	27.44
17	B₁	3366	3038	32.24
18	B₁	3349	3023	5.65
19	B₁	1771	1599	13.02
20	B₁	1661	1500	50.87
21	B₁	1328	1199	0.65
22	B₁	1160	1047	0.56
23	B₁	1157	1045	0.36
24	B₁	1140	1029	6.76
25	B₁	1080	975	0.93
26	B₁	992	895	0.09
27	B₁	703	635	6.16
28	B₁	467	421	0.22
29	B₂	3375	3046	37.95
30	B₂	3357	3030	4.01
31	B₂	1739	1569	6.71
32	B₂	1605	1449	13.74
33	B₂	1488	1343	3.59
34	B₂	1344	1213	0.04
35	B₂	1236	1116	0.22
36	B₂	1192	1076	0.83
37	B₂	1181	1066	2.79
38	B₂	1096	989	1.82
39	B₂	902	814	16.92
40	B₂	809	730	17.51
41	B₂	717	648	0.02
42	B₂	618	558	5.78
43	B₂	310	279	0.14
44	B₂	126	114	0.21
45	B₃	3373	3045	12.16
46	B₃	3355	3028	0.05
47	B₃	1751	1581	0.32
48	B₃	1628	1470	4.10
49	B₃	1510	1363	0.05
50	B₃	1351	1219	0.00
51	B₃	1249	1127	0.00
52	B₃	1194	1078	0.10
53	B₃	1187	1072	0.46
54	B₃	1079	974	5.38
55	B₃	868	784	95.89
56	B₃	812	733	81.25
57	B₃	706	637	0.02
58	B₃	576	520	11.79
59	B₃	390	352	0.19
60	B₃	104	93	1.10

Unscaled Zero Point Vibrational Energy (zpe) 43080.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 38884.4 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 HF/3-21G*

A	B	C
0.09694	0.01825	0.01632

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

Geometric Data calculated at HF/3-21G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.745
C2	0.000	0.000	-0.745
C3	-0.514	1.081	1.452
C4	0.514	-1.081	1.452
C5	-0.514	-1.081	-1.452
C6	0.514	1.081	-1.452
C7	-0.514	1.080	2.835
C8	0.514	-1.080	2.835
C9	-0.514	-1.080	-2.835
C10	0.514	1.080	-2.835
C11	0.000	0.000	3.531
C12	0.000	0.000	-3.531
H13	-0.930	1.911	0.916
H14	0.930	-1.911	0.916
H15	-0.930	-1.911	-0.916
H16	0.930	1.911	-0.916
H17	-0.919	1.918	3.367
H18	0.919	-1.918	3.367
H19	-0.919	-1.918	-3.367
H20	0.919	1.918	-3.367
H21	0.000	0.000	4.603
H22	0.000	0.000	-4.603

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		1.4897	1.3900	1.3900	2.5014	2.5014	2.4083	2.4083	3.7745	3.7745	2.7860	4.2757	2.1319	2.1319	2.6969	2.6969	3.3766	3.3766	4.6297	4.6297	3.8578	5.3476
C2	1.4897		2.5014	2.5014	1.3900	1.3900	3.7745	3.7745	2.4083	2.4083	4.2757	2.7860	2.6969	2.6969	2.1319	2.1319	4.6297	4.6297	3.3766	3.3766	5.3476	3.8578
C3	1.3900	2.5014		2.3936	3.6196	3.0802	1.3833	2.7642	4.8007	4.4082	2.3990	5.1243	1.0720	3.3648	3.8376	2.8946	2.1295	3.8363	5.6903	5.0970	3.3706	6.1716
C4	1.3900	2.5014	2.3936		3.0802	3.6196	2.7642	1.3833	4.4082	4.8007	2.3990	5.1243	3.3648	1.0720	2.8946	3.8376	3.8363	2.1295	5.0970	5.6903	3.3706	6.1716
C5	2.5014	1.3900	3.6196	3.0802		2.3936	4.8007	4.4082	1.3833	2.7642	5.1243	2.3990	3.8376	2.8946	1.0720	3.3648	5.6903	5.0970	2.1295	3.8363	6.1716	3.3706
C6	2.5014	1.3900	3.0802	3.6196	2.3936		4.4082	4.8007	2.7642	1.3833	5.1243	2.3990	2.8946	3.8376	3.3648	1.0720	5.0970	5.6903	3.8363	2.1295	6.1716	3.3706
C7	2.4083	3.7745	1.3833	2.7642	4.8007	4.4082		2.3927	6.0678	5.7623	1.3840	6.4773	2.1323	3.8361	4.8155	4.1037	1.0721	3.3656	6.9010	6.4206	2.1345	7.5333
C8	2.4083	3.7745	2.7642	1.3833	4.4082	4.8007	2.3927		5.7623	6.0678	1.3840	6.4773	3.8361	2.1323	4.1037	4.8155	3.3656	1.0721	6.4206	6.9010	2.1345	7.5333
C9	3.7745	2.4083	4.8007	4.4082	1.3833	2.7642	6.0678	5.7623		2.3927	6.4773	1.3840	4.8155	4.1037	2.1323	3.8361	6.9010	6.4206	1.0721	3.3656	7.5333	2.1345
C10	3.7745	2.4083	4.4082	4.8007	2.7642	1.3833	5.7623	6.0678	2.3927		6.4773	1.3840	4.1037	4.8155	3.8361	2.1323	6.4206	6.9010	3.3656	1.0721	7.5333	2.1345
C11	2.7860	4.2757	2.3990	2.3990	5.1243	5.1243	1.3840	1.3840	6.4773	6.4773		7.0617	3.3697	3.3697	4.9282	4.9282	2.1332	2.1332	7.2186	7.2186	1.0719	8.1335
C12	4.2757	2.7860	5.1243	5.1243	2.3990	2.3990	6.4773	6.4773	1.3840	1.3840	7.0617		4.9282	4.9282	3.3697	3.3697	7.2186	7.2186	2.1332	2.1332	8.1335	1.0719
H13	2.1319	2.6969	1.0720	3.3648	3.8376	2.8946	2.1323	3.8361	4.8155	4.1037	3.3697	4.9282		4.2502	4.2380	2.6098	2.4517	4.9082	5.7450	4.6651	4.2556	5.9134
H14	2.1319	2.6969	3.3648	1.0720	2.8946	3.8376	3.8361	2.1323	4.1037	4.8155	3.3697	4.9282	4.2502		2.6098	4.2380	4.9082	2.4517	4.6651	5.7450	4.2556	5.9134
H15	2.6969	2.1319	3.8376	2.8946	1.0720	3.3648	4.8155	4.1037	2.1323	3.8361	4.9282	3.3697	4.2380	2.6098		4.2502	5.7450	4.6651	2.4517	4.9082	5.9134	4.2556
H16	2.6969	2.1319	2.8946	3.8376	3.3648	1.0720	4.1037	4.8155	3.8361	2.1323	4.9282	3.3697	2.6098	4.2380	4.2502		4.6651	5.7450	4.9082	2.4517	5.9134	4.2556
H17	3.3766	4.6297	2.1295	3.8363	5.6903	5.0970	1.0721	3.3656	6.9010	6.4206	2.1332	7.2186	2.4517	4.9082	5.7450	4.6651		4.2539	7.7505	6.9811	2.4597	8.2490
H18	3.3766	4.6297	3.8363	2.1295	5.0970	5.6903	3.3656	1.0721	6.4206	6.9010	2.1332	7.2186	4.9082	2.4517	4.6651	5.7450	4.2539		6.9811	7.7505	2.4597	8.2490
H19	4.6297	3.3766	5.6903	5.0970	2.1295	3.8363	6.9010	6.4206	1.0721	3.3656	7.2186	2.1332	5.7450	4.6651	2.4517	4.9082	7.7505	6.9811		4.2539	8.2490	2.4597
H20	4.6297	3.3766	5.0970	5.6903	3.8363	2.1295	6.4206	6.9010	3.3656	1.0721	7.2186	2.1332	4.6651	5.7450	4.9082	2.4517	6.9811	7.7505	4.2539		8.2490	2.4597
H21	3.8578	5.3476	3.3706	3.3706	6.1716	6.1716	2.1345	2.1345	7.5333	7.5333	1.0719	8.1335	4.2556	4.2556	5.9134	5.9134	2.4597	2.4597	8.2490	8.2490		9.2054
H22	5.3476	3.8578	6.1716	6.1716	3.3706	3.3706	7.5333	7.5333	2.1345	2.1345	8.1335	1.0719	5.9134	5.9134	4.2556	4.2556	8.2490	8.2490	2.4597	2.4597	9.2054

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.566	C1	C2	C6	120.566
C1	C3	C7	120.546	C1	C3	H13	119.423
C1	C4	C8	120.546	C1	C4	H14	119.423
C2	C1	C3	120.566	C2	C1	C4	120.566
C2	C5	C9	120.546	C2	C5	H15	119.423
C2	C6	C10	120.546	C2	C6	H16	119.423
C3	C1	C4	118.869	C3	C7	C11	120.204
C3	C7	H17	119.751	C4	C8	C11	120.204
C4	C8	H18	119.751	C5	C2	C6	118.869
C5	C9	C12	120.204	C5	C9	H19	119.751
C6	C10	C12	120.204	C6	C10	H20	119.751
C7	C3	H13	120.021	C7	C11	C8	119.631
C7	C11	H21	120.184	C8	C4	H14	120.021
C8	C11	H21	120.184	C9	C5	H15	120.021
C9	C12	C10	119.631	C9	C12	H22	120.184
C10	C6	H16	120.021	C10	C12	H22	120.184
C11	C7	H17	120.043	C11	C8	H18	120.043
C12	C9	H19	120.043	C12	C10	H20	120.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	-0.050
3	C	-0.230
4	C	-0.230
5	C	-0.230
6	C	-0.230
7	C	-0.230
8	C	-0.230
9	C	-0.230
10	C	-0.230
11	C	-0.243
12	C	-0.243
13	H	0.246
14	H	0.246
15	H	0.246
16	H	0.246
17	H	0.241
18	H	0.241
19	H	0.241
20	H	0.241
21	H	0.240
22	H	0.240

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-76.212	0.000	0.000
y	0.000	-64.471	0.000
z	0.000	0.000	-61.329

Traceless
	x	y	z
x	-13.312	0.000	0.000
y	0.000	4.300	0.000
z	0.000	0.000	9.012

Polar
3z²-r²	18.024
x²-y²	-11.741
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.857	0.000	0.000
y	0.000	15.188	0.000
z	0.000	0.000	23.688

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HF/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C12H10 (biphenyl)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)