CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-457.597946
Energy at 298.15K	-457.607614
Nuclear repulsion energy	595.426288

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3101	0.00
2	A	3515	3089	0.00
3	A	3496	3073	0.00
4	A	1782	1566	0.00
5	A	1668	1466	0.00
6	A	1398	1229	0.00
7	A	1284	1128	0.00
8	A	1127	991	0.00
9	A	1076	945	0.00
10	A	1059	931	0.00
11	A	921	809	0.00
12	A	796	699	0.00
13	A	437	384	0.00
14	A	326	287	0.00
15	A	67	59	0.00
16	B₁	3527	3100	11.45
17	B₁	3513	3088	11.26
18	B₁	3496	3072	0.40
19	B₁	1784	1568	9.13
20	B₁	1634	1436	54.50
21	B₁	1274	1119	0.40
22	B₁	1139	1001	0.82
23	B₁	1094	962	0.36
24	B₁	1066	937	3.76
25	B₁	1058	930	0.72
26	B₁	919	808	0.38
27	B₁	649	570	6.69
28	B₁	430	378	0.19
29	B₂	3520	3094	22.94
30	B₂	3506	3082	0.57
31	B₂	1750	1538	3.76
32	B₂	1571	1381	23.16
33	B₂	1427	1254	2.48
34	B₂	1357	1193	1.15
35	B₂	1256	1104	0.04
36	B₂	1180	1037	0.26
37	B₂	1074	944	0.02
38	B₂	1002	880	0.04
39	B₂	841	739	2.07
40	B₂	753	662	2.04
41	B₂	666	585	0.00
42	B₂	580	510	0.71
43	B₂	278	244	0.01
44	B₂	134	117	0.06
45	B₃	3519	3093	2.13
46	B₃	3505	3081	0.02
47	B₃	1765	1552	0.02
48	B₃	1606	1412	2.85
49	B₃	1436	1262	0.04
50	B₃	1370	1204	0.00
51	B₃	1255	1103	0.00
52	B₃	1179	1036	0.01
53	B₃	1074	944	0.03
54	B₃	986	866	1.35
55	B₃	792	696	37.16
56	B₃	756	665	21.61
57	B₃	653	574	0.01
58	B₃	508	447	2.20
59	B₃	388	341	0.07
60	B₃	98	86	0.31

Unscaled Zero Point Vibrational Energy (zpe) 42922.5 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 37724.6 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 mPW1PW91/STO-3G

A	B	C
0.09432	0.01806	0.01558

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.753
C2	0.000	0.000	-0.753
C3	-0.350	1.160	1.477
C4	0.350	-1.160	1.477
C5	-0.350	-1.160	-1.477
C6	0.350	1.160	-1.477
C7	-0.352	1.159	2.877
C8	0.352	-1.159	2.877
C9	-0.352	-1.159	-2.877
C10	0.352	1.159	-2.877
C11	0.000	0.000	3.583
C12	0.000	0.000	-3.583
H13	-0.640	2.067	0.937
H14	0.640	-2.067	0.937
H15	-0.640	-2.067	-0.937
H16	0.640	2.067	-0.937
H17	-0.633	2.068	3.421
H18	0.633	-2.068	3.421
H19	-0.633	-2.068	-3.421
H20	0.633	2.068	-3.421
H21	0.000	0.000	4.678
H22	0.000	0.000	-4.678

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		1.5053	1.4122	1.4122	2.5381	2.5381	2.4456	2.4456	3.8266	3.8266	2.8299	4.3351	2.1720	2.1720	2.7455	2.7455	3.4345	3.4345	4.7005	4.7005	3.9251	5.4304
C2	1.5053		2.5381	2.5381	1.4122	1.4122	3.8266	3.8266	2.4456	2.4456	4.3351	2.8299	2.7455	2.7455	2.1720	2.1720	4.7005	4.7005	3.4345	3.4345	5.4304	3.9251
C3	1.4122	2.5381		2.4243	3.7570	3.0364	1.3998	2.7990	4.9337	4.4105	2.4293	5.2029	1.0947	3.4193	4.0410	2.7625	2.1635	3.8944	5.8730	5.0775	3.4224	6.2732
C4	1.4122	2.5381	2.4243		3.0364	3.7570	2.7990	1.3998	4.4105	4.9337	2.4293	5.2029	3.4193	1.0947	2.7625	4.0410	3.8944	2.1635	5.0775	5.8730	3.4224	6.2732
C5	2.5381	1.4122	3.7570	3.0364		2.4243	4.9337	4.4105	1.3998	2.7990	5.2029	2.4293	4.0410	2.7625	1.0947	3.4193	5.8730	5.0775	2.1635	3.8944	6.2732	3.4224
C6	2.5381	1.4122	3.0364	3.7570	2.4243		4.4105	4.9337	2.7990	1.3998	5.2029	2.4293	2.7625	4.0410	3.4193	1.0947	5.0775	5.8730	3.8944	2.1635	6.2732	3.4224
C7	2.4456	3.8266	1.3998	2.7990	4.9337	4.4105		2.4233	6.2037	5.7969	1.4021	6.5722	2.1614	3.8936	5.0040	4.0440	1.0955	3.4178	7.0821	6.4388	2.1704	7.6513
C8	2.4456	3.8266	2.7990	1.3998	4.4105	4.9337	2.4233		5.7969	6.2037	1.4021	6.5722	3.8936	2.1614	4.0440	5.0040	3.4178	1.0955	6.4388	7.0821	2.1704	7.6513
C9	3.8266	2.4456	4.9337	4.4105	1.3998	2.7990	6.2037	5.7969		2.4233	6.5722	1.4021	5.0040	4.0440	2.1614	3.8936	7.0821	6.4388	1.0955	3.4178	7.6513	2.1704
C10	3.8266	2.4456	4.4105	4.9337	2.7990	1.3998	5.7969	6.2037	2.4233		6.5722	1.4021	4.0440	5.0040	3.8936	2.1614	6.4388	7.0821	3.4178	1.0955	7.6513	2.1704
C11	2.8299	4.3351	2.4293	2.4293	5.2029	5.2029	1.4021	1.4021	6.5722	6.5722		7.1650	3.4181	3.4181	5.0108	5.0108	2.1687	2.1687	7.3296	7.3296	1.0952	8.2603
C12	4.3351	2.8299	5.2029	5.2029	2.4293	2.4293	6.5722	6.5722	1.4021	1.4021	7.1650		5.0108	5.0108	3.4181	3.4181	7.3296	7.3296	2.1687	2.1687	8.2603	1.0952
H13	2.1720	2.7455	1.0947	3.4193	4.0410	2.7625	2.1614	3.8936	5.0040	4.0440	3.4181	5.0108		4.3283	4.5393	2.2695	2.4839	4.9891	6.0073	4.5399	4.3218	6.0172
H14	2.1720	2.7455	3.4193	1.0947	2.7625	4.0410	3.8936	2.1614	4.0440	5.0040	3.4181	5.0108	4.3283		2.2695	4.5393	4.9891	2.4839	4.5399	6.0073	4.3218	6.0172
H15	2.7455	2.1720	4.0410	2.7625	1.0947	3.4193	5.0040	4.0440	2.1614	3.8936	5.0108	3.4181	4.5393	2.2695		4.3283	6.0073	4.5399	2.4839	4.9891	6.0172	4.3218
H16	2.7455	2.1720	2.7625	4.0410	3.4193	1.0947	4.0440	5.0040	3.8936	2.1614	5.0108	3.4181	2.2695	4.5393	4.3283		4.5399	6.0073	4.9891	2.4839	6.0172	4.3218
H17	3.4345	4.7005	2.1635	3.8944	5.8730	5.0775	1.0955	3.4178	7.0821	6.4388	2.1687	7.3296	2.4839	4.9891	6.0073	4.5399		4.3253	7.9943	6.9578	2.5014	8.3823
H18	3.4345	4.7005	3.8944	2.1635	5.0775	5.8730	3.4178	1.0955	6.4388	7.0821	2.1687	7.3296	4.9891	2.4839	4.5399	6.0073	4.3253		6.9578	7.9943	2.5014	8.3823
H19	4.7005	3.4345	5.8730	5.0775	2.1635	3.8944	7.0821	6.4388	1.0955	3.4178	7.3296	2.1687	6.0073	4.5399	2.4839	4.9891	7.9943	6.9578		4.3253	8.3823	2.5014
H20	4.7005	3.4345	5.0775	5.8730	3.8944	2.1635	6.4388	7.0821	3.4178	1.0955	7.3296	2.1687	4.5399	6.0073	4.9891	2.4839	6.9578	7.9943	4.3253		8.3823	2.5014
H21	3.9251	5.4304	3.4224	3.4224	6.2732	6.2732	2.1704	2.1704	7.6513	7.6513	1.0952	8.2603	4.3218	4.3218	6.0172	6.0172	2.5014	2.5014	8.3823	8.3823		9.3555
H22	5.4304	3.9251	6.2732	6.2732	3.4224	3.4224	7.6513	7.6513	2.1704	2.1704	8.2603	1.0952	6.0172	6.0172	4.3218	4.3218	8.3823	8.3823	2.5014	2.5014	9.3555

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.869	C1	C2	C6	120.869
C1	C3	C7	120.847	C1	C3	H13	119.544
C1	C4	C8	120.847	C1	C4	H14	119.544
C2	C1	C3	120.869	C2	C1	C4	120.869
C2	C5	C9	120.847	C2	C5	H15	119.544
C2	C6	C10	120.847	C2	C6	H16	119.544
C3	C1	C4	118.261	C3	C7	C11	120.233
C3	C7	H17	119.736	C4	C8	C11	120.233
C4	C8	H18	119.736	C5	C2	C6	118.261
C5	C9	C12	120.233	C5	C9	H19	119.736
C6	C10	C12	120.233	C6	C10	H20	119.736
C7	C3	H13	119.601	C7	C11	C8	119.579
C7	C11	H21	120.211	C8	C4	H14	119.601
C8	C11	H21	120.211	C9	C5	H15	119.601
C9	C12	C10	119.579	C9	C12	H22	120.211
C10	C6	H16	119.601	C10	C12	H22	120.211
C11	C7	H17	120.031	C11	C8	H18	120.031
C12	C9	H19	120.031	C12	C10	H20	120.031

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	C	-0.083
4	C	-0.083
5	C	-0.083
6	C	-0.083
7	C	-0.084
8	C	-0.084
9	C	-0.084
10	C	-0.084
11	C	-0.084
12	C	-0.084
13	H	0.085
14	H	0.085
15	H	0.085
16	H	0.085
17	H	0.085
18	H	0.085
19	H	0.085
20	H	0.085
21	H	0.085
22	H	0.085

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	-67.652	0.000	0.000
y	0.000	-59.393	0.000
z	0.000	0.000	-58.793

Traceless
	x	y	z
x	-8.560	0.000	0.000
y	0.000	3.830	0.000
z	0.000	0.000	4.730

Polar
3z²-r²	9.460
x²-y²	-8.260
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	2.925	0.000	0.000
y	0.000	12.001	0.000
z	0.000	0.000	19.450

<r²> (average value of r²) Å²

<r²>	652.547
(<r²>)^1/2	25.545

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: mPW1PW91/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)