CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-463.128172
Energy at 298.15K	-463.138301
Nuclear repulsion energy	599.621542

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3083	0.00
2	A	3208	3070	0.00
3	A	3191	3053	0.00
4	A	1674	1602	0.00
5	A	1559	1492	0.00
6	A	1321	1264	0.00
7	A	1221	1168	0.00
8	A	1066	1020	0.00
9	A	1019	975	0.00
10	A	974	932	0.00
11	A	862	825	0.00
12	A	757	725	0.00
13	A	420	402	0.00
14	A	314	300	0.00
15	A	72	68	0.00
16	B₁	3221	3082	39.96
17	B₁	3205	3067	25.85
18	B₁	3191	3052	8.48
19	B₁	1675	1602	11.29
20	B₁	1533	1467	31.40
21	B₁	1212	1160	0.67
22	B₁	1078	1031	3.41
23	B₁	1032	987	3.72
24	B₁	1012	969	1.84
25	B₁	972	930	0.77
26	B₁	860	823	0.51
27	B₁	620	593	7.89
28	B₁	413	395	0.34
29	B₂	3214	3075	54.76
30	B₂	3198	3060	3.62
31	B₂	1639	1568	4.01
32	B₂	1479	1415	8.84
33	B₂	1384	1324	0.19
34	B₂	1324	1267	3.34
35	B₂	1193	1141	0.06
36	B₂	1115	1066	7.82
37	B₂	997	954	0.04
38	B₂	939	898	0.94
39	B₂	796	761	6.34
40	B₂	714	683	7.33
41	B₂	637	609	0.02
42	B₂	558	534	2.01
43	B₂	270	258	0.05
44	B₂	125	120	0.07
45	B₃	3212	3073	9.55
46	B₃	3196	3057	0.00
47	B₃	1655	1583	0.11
48	B₃	1507	1441	1.36
49	B₃	1373	1313	0.01
50	B₃	1357	1298	0.04
51	B₃	1192	1141	0.00
52	B₃	1118	1070	0.50
53	B₃	997	954	0.21
54	B₃	921	881	3.15
55	B₃	755	722	77.93
56	B₃	715	684	40.22
57	B₃	625	598	0.00
58	B₃	501	479	5.57
59	B₃	369	353	0.14
60	B₃	95	91	0.70

Unscaled Zero Point Vibrational Energy (zpe) 40035.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 38301.9 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 B3PW91/6-31G*

A	B	C
0.09559	0.01825	0.01591

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.741
C2	0.000	0.000	-0.741
C3	-0.405	1.133	1.462
C4	0.405	-1.133	1.462
C5	-0.405	-1.133	-1.462
C6	0.405	1.133	-1.462
C7	-0.405	1.134	2.854
C8	0.405	-1.134	2.854
C9	-0.405	-1.134	-2.854
C10	0.405	1.134	-2.854
C11	0.000	0.000	3.556
C12	0.000	0.000	-3.556
H13	-0.749	2.013	0.923
H14	0.749	-2.013	0.923
H15	-0.749	-2.013	-0.923
H16	0.749	2.013	-0.923
H17	-0.731	2.021	3.392
H18	0.731	-2.021	3.392
H19	-0.731	-2.021	-3.392
H20	0.731	2.021	-3.392
H21	0.000	0.000	4.643
H22	0.000	0.000	-4.643

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		1.4820	1.4029	1.4029	2.5100	2.5100	2.4318	2.4318	3.7911	3.7911	2.8153	4.2973	2.1553	2.1553	2.7166	2.7166	3.4123	3.4123	4.6579	4.6579	3.9023	5.3843
C2	1.4820		2.5100	2.5100	1.4029	1.4029	3.7911	3.7911	2.4318	2.4318	4.2973	2.8153	2.7166	2.7166	2.1553	2.1553	4.6579	4.6579	3.4123	3.4123	5.3843	3.9023
C3	1.4029	2.5100		2.4073	3.6991	3.0335	1.3922	2.7813	4.8748	4.3908	2.4159	5.1603	1.0872	3.3942	3.9624	2.7913	2.1491	3.8685	5.7972	5.0629	3.4018	6.2225
C4	1.4029	2.5100	2.4073		3.0335	3.6991	2.7813	1.3922	4.3908	4.8748	2.4159	5.1603	3.3942	1.0872	2.7913	3.9624	3.8685	2.1491	5.0629	5.7972	3.4018	6.2225
C5	2.5100	1.4029	3.6991	3.0335		2.4073	4.8748	4.3908	1.3922	2.7813	5.1603	2.4159	3.9624	2.7913	1.0872	3.3942	5.7972	5.0629	2.1491	3.8685	6.2225	3.4018
C6	2.5100	1.4029	3.0335	3.6991	2.4073		4.3908	4.8748	2.7813	1.3922	5.1603	2.4159	2.7913	3.9624	3.3942	1.0872	5.0629	5.7972	3.8685	2.1491	6.2225	3.4018
C7	2.4318	3.7911	1.3922	2.7813	4.8748	4.3908		2.4083	6.1416	5.7647	1.3941	6.5222	2.1493	3.8682	4.9277	4.0455	1.0873	3.3961	7.0045	6.4095	2.1570	7.5932
C8	2.4318	3.7911	2.7813	1.3922	4.3908	4.8748	2.4083		5.7647	6.1416	1.3941	6.5222	3.8682	2.1493	4.0455	4.9277	3.3961	1.0873	6.4095	7.0045	2.1570	7.5932
C9	3.7911	2.4318	4.8748	4.3908	1.3922	2.7813	6.1416	5.7647		2.4083	6.5222	1.3941	4.9277	4.0455	2.1493	3.8682	7.0045	6.4095	1.0873	3.3961	7.5932	2.1570
C10	3.7911	2.4318	4.3908	4.8748	2.7813	1.3922	5.7647	6.1416	2.4083		6.5222	1.3941	4.0455	4.9277	3.8682	2.1493	6.4095	7.0045	3.3961	1.0873	7.5932	2.1570
C11	2.8153	4.2973	2.4159	2.4159	5.1603	5.1603	1.3941	1.3941	6.5222	6.5222		7.1127	3.3983	3.3983	4.9673	4.9673	2.1554	2.1554	7.2726	7.2726	1.0870	8.1997
C12	4.2973	2.8153	5.1603	5.1603	2.4159	2.4159	6.5222	6.5222	1.3941	1.3941	7.1127		4.9673	4.9673	3.3983	3.3983	7.2726	7.2726	2.1554	2.1554	8.1997	1.0870
H13	2.1553	2.7166	1.0872	3.3942	3.9624	2.7913	2.1493	3.8682	4.9277	4.0455	3.3983	4.9673		4.2952	4.4283	2.3771	2.4689	4.9554	5.9061	4.5612	4.2959	5.9660
H14	2.1553	2.7166	3.3942	1.0872	2.7913	3.9624	3.8682	2.1493	4.0455	4.9277	3.3983	4.9673	4.2952		2.3771	4.4283	4.9554	2.4689	4.5612	5.9061	4.2959	5.9660
H15	2.7166	2.1553	3.9624	2.7913	1.0872	3.3942	4.9277	4.0455	2.1493	3.8682	4.9673	3.3983	4.4283	2.3771		4.2952	5.9061	4.5612	2.4689	4.9554	5.9660	4.2959
H16	2.7166	2.1553	2.7913	3.9624	3.3942	1.0872	4.0455	4.9277	3.8682	2.1493	4.9673	3.3983	2.3771	4.4283	4.2952		4.5612	5.9061	4.9554	2.4689	5.9660	4.2959
H17	3.4123	4.6579	2.1491	3.8685	5.7972	5.0629	1.0873	3.3961	7.0045	6.4095	2.1554	7.2726	2.4689	4.9554	5.9061	4.5612		4.2982	7.8959	6.9390	2.4871	8.3173
H18	3.4123	4.6579	3.8685	2.1491	5.0629	5.7972	3.3961	1.0873	6.4095	7.0045	2.1554	7.2726	4.9554	2.4689	4.5612	5.9061	4.2982		6.9390	7.8959	2.4871	8.3173
H19	4.6579	3.4123	5.7972	5.0629	2.1491	3.8685	7.0045	6.4095	1.0873	3.3961	7.2726	2.1554	5.9061	4.5612	2.4689	4.9554	7.8959	6.9390		4.2982	8.3173	2.4871
H20	4.6579	3.4123	5.0629	5.7972	3.8685	2.1491	6.4095	7.0045	3.3961	1.0873	7.2726	2.1554	4.5612	5.9061	4.9554	2.4689	6.9390	7.8959	4.2982		8.3173	2.4871
H21	3.9023	5.3843	3.4018	3.4018	6.2225	6.2225	2.1570	2.1570	7.5932	7.5932	1.0870	8.1997	4.2959	4.2959	5.9660	5.9660	2.4871	2.4871	8.3173	8.3173		9.2867
H22	5.3843	3.9023	6.2225	6.2225	3.4018	3.4018	7.5932	7.5932	2.1570	2.1570	8.1997	1.0870	5.9660	5.9660	4.2959	4.2959	8.3173	8.3173	2.4871	2.4871	9.2867

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.909	C1	C2	C6	120.909
C1	C3	C7	120.930	C1	C3	H13	119.355
C1	C4	C8	120.930	C1	C4	H14	119.355
C2	C1	C3	120.909	C2	C1	C4	120.909
C2	C5	C9	120.930	C2	C5	H15	119.355
C2	C6	C10	120.930	C2	C6	H16	119.355
C3	C1	C4	118.182	C3	C7	C11	120.241
C3	C7	H17	119.664	C4	C8	C11	120.241
C4	C8	H18	119.664	C5	C2	C6	118.182
C5	C9	C12	120.241	C5	C9	H19	119.664
C6	C10	C12	120.241	C6	C10	H20	119.664
C7	C3	H13	119.695	C7	C11	C8	119.476
C7	C11	H21	120.262	C8	C4	H14	119.695
C8	C11	H21	120.262	C9	C5	H15	119.695
C9	C12	C10	119.476	C9	C12	H22	120.262
C10	C6	H16	119.695	C10	C12	H22	120.262
C11	C7	H17	120.092	C11	C8	H18	120.092
C12	C9	H19	120.092	C12	C10	H20	120.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	0.068
3	C	-0.196
4	C	-0.196
5	C	-0.196
6	C	-0.196
7	C	-0.168
8	C	-0.168
9	C	-0.168
10	C	-0.168
11	C	-0.160
12	C	-0.160
13	H	0.166
14	H	0.166
15	H	0.166
16	H	0.166
17	H	0.164
18	H	0.164
19	H	0.164
20	H	0.164
21	H	0.163
22	H	0.163

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	-73.371	0.000	0.000
y	0.000	-61.927	0.000
z	0.000	0.000	-59.907

Traceless
	x	y	z
x	-12.454	0.000	0.000
y	0.000	4.712	0.000
z	0.000	0.000	7.742

Polar
3z²-r²	15.484
x²-y²	-11.444
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	7.629	0.000	0.000
y	0.000	17.675	0.000
z	0.000	0.000	28.028

<r²> (average value of r²) Å²

<r²>	644.754
(<r²>)^1/2	25.392

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)