CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-460.650792
Energy at 298.15K	-460.661175
Nuclear repulsion energy	600.387725

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3085	0.00
2	A	3231	3068	0.00
3	A	3215	3053	0.00
4	A	1655	1572	0.00
5	A	1564	1486	0.00
6	A	1328	1261	0.00
7	A	1250	1187	0.00
8	A	1073	1019	0.00
9	A	1048	996	0.00
10	A	1020	968	0.00
11	A	883	839	0.00
12	A	777	738	0.00
13	A	430	409	0.00
14	A	318	302	0.00
15	A	69	65	0.00
16	B₁	3248	3084	23.13
17	B₁	3228	3066	15.08
18	B₁	3214	3052	6.31
19	B₁	1657	1574	9.54
20	B₁	1547	1469	44.85
21	B₁	1245	1182	0.94
22	B₁	1087	1032	1.87
23	B₁	1066	1013	7.83
24	B₁	1030	978	0.69
25	B₁	1018	967	0.53
26	B₁	881	837	0.31
27	B₁	652	619	6.06
28	B₁	423	401	0.30
29	B₂	3237	3074	27.17
30	B₂	3221	3058	1.29
31	B₂	1625	1543	5.89
32	B₂	1497	1422	13.57
33	B₂	1390	1320	3.34
34	B₂	1326	1259	1.45
35	B₂	1236	1174	0.09
36	B₂	1120	1064	7.45
37	B₂	1047	995	0.04
38	B₂	969	920	1.18
39	B₂	809	769	10.93
40	B₂	738	701	13.86
41	B₂	666	632	0.02
42	B₂	559	531	4.37
43	B₂	279	265	0.14
44	B₂	119	113	0.13
45	B₃	3235	3072	6.12
46	B₃	3218	3056	0.01
47	B₃	1638	1555	0.17
48	B₃	1521	1444	2.91
49	B₃	1401	1330	0.05
50	B₃	1339	1272	0.01
51	B₃	1236	1174	0.00
52	B₃	1131	1074	0.46
53	B₃	1047	994	0.23
54	B₃	952	904	4.49
55	B₃	781	741	59.96
56	B₃	740	703	114.65
57	B₃	654	621	0.01
58	B₃	520	494	10.82
59	B₃	368	350	0.39
60	B₃	93	88	1.17

Unscaled Zero Point Vibrational Energy (zpe) 40558.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 38513.9 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 mPW1PW91/3-21G*

A	B	C
0.09547	0.01826	0.01607

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

Geometric Data calculated at mPW1PW91/3-21G*

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	-0.455	1.117	1.454
C4	0.455	-1.117	1.454
C5	-0.455	-1.117	-1.454
C6	0.455	1.117	-1.454
C7	-0.454	1.117	2.846
C8	0.454	-1.117	2.846
C9	-0.454	-1.117	-2.846
C10	0.454	1.117	-2.846
C11	0.000	0.000	3.546
C12	0.000	0.000	-3.546
H13	-0.832	1.975	0.910
H14	0.832	-1.975	0.910
H15	-0.832	-1.975	-0.910
H16	0.832	1.975	-0.910
H17	-0.816	1.984	3.384
H18	0.816	-1.984	3.384
H19	-0.816	-1.984	-3.384
H20	0.816	1.984	-3.384
H21	0.000	0.000	4.629
H22	0.000	0.000	-4.629

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		1.4823	1.4008	1.4008	2.5045	2.5045	2.4252	2.4252	3.7839	3.7839	2.8050	4.2873	2.1495	2.1495	2.7050	2.7050	3.4043	3.4043	4.6500	4.6500	3.8883	5.3706
C2	1.4823		2.5045	2.5045	1.4008	1.4008	3.7839	3.7839	2.4252	2.4252	4.2873	2.8050	2.7050	2.7050	2.1495	2.1495	4.6500	4.6500	3.4043	3.4043	5.3706	3.8883
C3	1.4008	2.5045		2.4119	3.6669	3.0466	1.3919	2.7840	4.8452	4.3945	2.4149	5.1434	1.0838	3.3928	3.9100	2.8242	2.1469	3.8675	5.7582	5.0769	3.3968	6.2017
C4	1.4008	2.5045	2.4119		3.0466	3.6669	2.7840	1.3919	4.3945	4.8452	2.4149	5.1434	3.3928	1.0838	2.8242	3.9100	3.8675	2.1469	5.0769	5.7582	3.3968	6.2017
C5	2.5045	1.4008	3.6669	3.0466		2.4119	4.8452	4.3945	1.3919	2.7840	5.1434	2.4149	3.9100	2.8242	1.0838	3.3928	5.7582	5.0769	2.1469	3.8675	6.2017	3.3968
C6	2.5045	1.4008	3.0466	3.6669	2.4119		4.3945	4.8452	2.7840	1.3919	5.1434	2.4149	2.8242	3.9100	3.3928	1.0838	5.0769	5.7582	3.8675	2.1469	6.2017	3.3968
C7	2.4252	3.7839	1.3919	2.7840	4.8452	4.3945		2.4102	6.1139	5.7633	1.3939	6.5045	2.1515	3.8675	4.8788	4.0609	1.0835	3.3933	6.9686	6.4171	2.1526	7.5717
C8	2.4252	3.7839	2.7840	1.3919	4.3945	4.8452	2.4102		5.7633	6.1139	1.3939	6.5045	3.8675	2.1515	4.0609	4.8788	3.3933	1.0835	6.4171	6.9686	2.1526	7.5717
C9	3.7839	2.4252	4.8452	4.3945	1.3919	2.7840	6.1139	5.7633		2.4102	6.5045	1.3939	4.8788	4.0609	2.1515	3.8675	6.9686	6.4171	1.0835	3.3933	7.5717	2.1526
C10	3.7839	2.4252	4.3945	4.8452	2.7840	1.3919	5.7633	6.1139	2.4102		6.5045	1.3939	4.0609	4.8788	3.8675	2.1515	6.4171	6.9686	3.3933	1.0835	7.5717	2.1526
C11	2.8050	4.2873	2.4149	2.4149	5.1434	5.1434	1.3939	1.3939	6.5045	6.5045		7.0923	3.3976	3.3976	4.9443	4.9443	2.1513	2.1513	7.2550	7.2550	1.0833	8.1756
C12	4.2873	2.8050	5.1434	5.1434	2.4149	2.4149	6.5045	6.5045	1.3939	1.3939	7.0923		4.9443	4.9443	3.3976	3.3976	7.2550	7.2550	2.1513	2.1513	8.1756	1.0833
H13	2.1495	2.7050	1.0838	3.3928	3.9100	2.8242	2.1515	3.8675	4.8788	4.0609	3.3976	4.9443		4.2859	4.3486	2.4650	2.4750	4.9511	5.8406	4.5992	4.2930	5.9391
H14	2.1495	2.7050	3.3928	1.0838	2.8242	3.9100	3.8675	2.1515	4.0609	4.8788	3.3976	4.9443	4.2859		2.4650	4.3486	4.9511	2.4750	4.5992	5.8406	4.2930	5.9391
H15	2.7050	2.1495	3.9100	2.8242	1.0838	3.3928	4.8788	4.0609	2.1515	3.8675	4.9443	3.3976	4.3486	2.4650		4.2859	5.8406	4.5992	2.4750	4.9511	5.9391	4.2930
H16	2.7050	2.1495	2.8242	3.9100	3.3928	1.0838	4.0609	4.8788	3.8675	2.1515	4.9443	3.3976	2.4650	4.3486	4.2859		4.5992	5.8406	4.9511	2.4750	5.9391	4.2930
H17	3.4043	4.6500	2.1469	3.8675	5.7582	5.0769	1.0835	3.3933	6.9686	6.4171	2.1513	7.2550	2.4750	4.9511	5.8406	4.5992		4.2904	7.8464	6.9627	2.4803	8.2960
H18	3.4043	4.6500	3.8675	2.1469	5.0769	5.7582	3.3933	1.0835	6.4171	6.9686	2.1513	7.2550	4.9511	2.4750	4.5992	5.8406	4.2904		6.9627	7.8464	2.4803	8.2960
H19	4.6500	3.4043	5.7582	5.0769	2.1469	3.8675	6.9686	6.4171	1.0835	3.3933	7.2550	2.1513	5.8406	4.5992	2.4750	4.9511	7.8464	6.9627		4.2904	8.2960	2.4803
H20	4.6500	3.4043	5.0769	5.7582	3.8675	2.1469	6.4171	6.9686	3.3933	1.0835	7.2550	2.1513	4.5992	5.8406	4.9511	2.4750	6.9627	7.8464	4.2904		8.2960	2.4803
H21	3.8883	5.3706	3.3968	3.3968	6.2017	6.2017	2.1526	2.1526	7.5717	7.5717	1.0833	8.1756	4.2930	4.2930	5.9391	5.9391	2.4803	2.4803	8.2960	8.2960		9.2588
H22	5.3706	3.8883	6.2017	6.2017	3.3968	3.3968	7.5717	7.5717	2.1526	2.1526	8.1756	1.0833	5.9391	5.9391	4.2930	4.2930	8.2960	8.2960	2.4803	2.4803	9.2588

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.584	C1	C2	C6	120.584
C1	C3	C7	120.549	C1	C3	H13	119.248
C1	C4	C8	120.549	C1	C4	H14	119.248
C2	C1	C3	120.584	C2	C1	C4	120.584
C2	C5	C9	120.549	C2	C5	H15	119.248
C2	C6	C10	120.549	C2	C6	H16	119.248
C3	C1	C4	118.833	C3	C7	C11	120.200
C3	C7	H17	119.779	C4	C8	C11	120.200
C4	C8	H18	119.779	C5	C2	C6	118.833
C5	C9	C12	120.200	C5	C9	H19	119.779
C6	C10	C12	120.200	C6	C10	H20	119.779
C7	C3	H13	120.185	C7	C11	C8	119.670
C7	C11	H21	120.165	C8	C4	H14	120.185
C8	C11	H21	120.165	C9	C5	H15	120.185
C9	C12	C10	119.670	C9	C12	H22	120.165
C10	C6	H16	120.185	C10	C12	H22	120.165
C11	C7	H17	120.018	C11	C8	H18	120.018
C12	C9	H19	120.018	C12	C10	H20	120.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	C	-0.216
4	C	-0.216
5	C	-0.216
6	C	-0.216
7	C	-0.219
8	C	-0.219
9	C	-0.219
10	C	-0.219
11	C	-0.221
12	C	-0.221
13	H	0.224
14	H	0.224
15	H	0.224
16	H	0.224
17	H	0.223
18	H	0.223
19	H	0.223
20	H	0.223
21	H	0.223
22	H	0.223

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	-75.439	0.000	0.000
y	0.000	-62.186	0.000
z	0.000	0.000	-59.433

Traceless
	x	y	z
x	-14.630	0.000	0.000
y	0.000	5.250	0.000
z	0.000	0.000	9.379

Polar
3z²-r²	18.758
x²-y²	-13.253
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	6.562	0.000	0.000
y	0.000	16.217	0.000
z	0.000	0.000	25.991

<r²> (average value of r²) Å²

<r²>	642.141
(<r²>)^1/2	25.341

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)