CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-463.155825
Energy at 298.15K	-463.165969
Nuclear repulsion energy	599.214899

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3091	0.00
2	A	3206	3078	0.00
3	A	3189	3062	0.00
4	A	1664	1598	0.00
5	A	1547	1485	0.00
6	A	1315	1262	0.00
7	A	1210	1162	0.00
8	A	1059	1017	0.00
9	A	1015	975	0.00
10	A	984	945	0.00
11	A	858	824	0.00
12	A	755	725	0.00
13	A	419	402	0.00
14	A	312	300	0.00
15	A	68	65	0.00
16	B₁	3219	3090	32.44
17	B₁	3203	3075	19.51
18	B₁	3189	3061	7.92
19	B₁	1664	1597	14.20
20	B₁	1519	1459	29.08
21	B₁	1203	1155	0.44
22	B₁	1072	1029	4.96
23	B₁	1027	986	6.56
24	B₁	1010	970	1.28
25	B₁	983	944	0.70
26	B₁	858	824	0.39
27	B₁	618	594	7.23
28	B₁	412	395	0.38
29	B₂	3211	3083	44.97
30	B₂	3196	3068	2.29
31	B₂	1628	1563	3.11
32	B₂	1467	1408	7.61
33	B₂	1377	1322	0.08
34	B₂	1315	1263	2.24
35	B₂	1183	1136	0.01
36	B₂	1107	1062	10.21
37	B₂	1001	961	0.01
38	B₂	939	902	1.05
39	B₂	793	761	8.64
40	B₂	710	681	11.64
41	B₂	634	609	0.05
42	B₂	555	533	3.28
43	B₂	268	257	0.03
44	B₂	123	118	0.12
45	B₃	3209	3081	8.06
46	B₃	3193	3066	0.00
47	B₃	1644	1579	0.16
48	B₃	1493	1434	1.25
49	B₃	1369	1314	0.04
50	B₃	1347	1293	0.04
51	B₃	1183	1135	0.00
52	B₃	1110	1066	1.01
53	B₃	1001	962	0.05
54	B₃	923	886	2.17
55	B₃	751	721	92.84
56	B₃	711	683	57.59
57	B₃	623	598	0.00
58	B₃	501	481	8.33
59	B₃	365	350	0.34
60	B₃	94	90	0.94

Unscaled Zero Point Vibrational Energy (zpe) 39909.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 38316.9 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 B3PW91/6-31+G**

A	B	C
0.09547	0.01820	0.01591

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

Geometric Data calculated at B3PW91/6-31+G**

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	-0.421	1.129	1.462
C4	0.421	-1.129	1.462
C5	-0.421	-1.129	-1.462
C6	0.421	1.129	-1.462
C7	-0.420	1.129	2.856
C8	0.420	-1.129	2.856
C9	-0.420	-1.129	-2.856
C10	0.420	1.129	-2.856
C11	0.000	0.000	3.559
C12	0.000	0.000	-3.559
H13	-0.776	2.004	0.924
H14	0.776	-2.004	0.924
H15	-0.776	-2.004	-0.924
H16	0.776	2.004	-0.924
H17	-0.759	2.011	3.393
H18	0.759	-2.011	3.393
H19	-0.759	-2.011	-3.393
H20	0.759	2.011	-3.393
H21	0.000	0.000	4.645
H22	0.000	0.000	-4.645

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		1.4828	1.4036	1.4036	2.5112	2.5112	2.4334	2.4334	3.7934	3.7934	2.8174	4.3002	2.1562	2.1562	2.7183	2.7183	3.4135	3.4135	4.6599	4.6599	3.9038	5.3867
C2	1.4828		2.5112	2.5112	1.4036	1.4036	3.7934	3.7934	2.4334	2.4334	4.3002	2.8174	2.7183	2.7183	2.1562	2.1562	4.6599	4.6599	3.4135	3.4135	5.3867	3.9038
C3	1.4036	2.5112		2.4090	3.6939	3.0428	1.3935	2.7835	4.8723	4.3987	2.4181	5.1633	1.0868	3.3959	3.9533	2.8088	2.1499	3.8702	5.7917	5.0737	3.4035	6.2249
C4	1.4036	2.5112	2.4090		3.0428	3.6939	2.7835	1.3935	4.3987	4.8723	2.4181	5.1633	3.3959	1.0868	2.8088	3.9533	3.8702	2.1499	5.0737	5.7917	3.4035	6.2249
C5	2.5112	1.4036	3.6939	3.0428		2.4090	4.8723	4.3987	1.3935	2.7835	5.1633	2.4181	3.9533	2.8088	1.0868	3.3959	5.7917	5.0737	2.1499	3.8702	6.2249	3.4035
C6	2.5112	1.4036	3.0428	3.6939	2.4090		4.3987	4.8723	2.7835	1.3935	5.1633	2.4181	2.8088	3.9533	3.3959	1.0868	5.0737	5.7917	3.8702	2.1499	6.2249	3.4035
C7	2.4334	3.7934	1.3935	2.7835	4.8723	4.3987		2.4101	6.1415	5.7726	1.3952	6.5265	2.1499	3.8700	4.9219	4.0593	1.0868	3.3973	7.0016	6.4198	2.1576	7.5970
C8	2.4334	3.7934	2.7835	1.3935	4.3987	4.8723	2.4101		5.7726	6.1415	1.3952	6.5265	3.8700	2.1499	4.0593	4.9219	3.3973	1.0868	6.4198	7.0016	2.1576	7.5970
C9	3.7934	2.4334	4.8723	4.3987	1.3935	2.7835	6.1415	5.7726		2.4101	6.5265	1.3952	4.9219	4.0593	2.1499	3.8700	7.0016	6.4198	1.0868	3.3973	7.5970	2.1576
C10	3.7934	2.4334	4.3987	4.8723	2.7835	1.3935	5.7726	6.1415	2.4101		6.5265	1.3952	4.0593	4.9219	3.8700	2.1499	6.4198	7.0016	3.3973	1.0868	7.5970	2.1576
C11	2.8174	4.3002	2.4181	2.4181	5.1633	5.1633	1.3952	1.3952	6.5265	6.5265		7.1176	3.3998	3.3998	4.9709	4.9709	2.1559	2.1559	7.2766	7.2766	1.0865	8.2040
C12	4.3002	2.8174	5.1633	5.1633	2.4181	2.4181	6.5265	6.5265	1.3952	1.3952	7.1176		4.9709	4.9709	3.3998	3.3998	7.2766	7.2766	2.1559	2.1559	8.2040	1.0865
H13	2.1562	2.7183	1.0868	3.3959	3.9533	2.8088	2.1499	3.8700	4.9219	4.0593	3.3998	4.9709		4.2970	4.4127	2.4124	2.4694	4.9568	5.8953	4.5815	4.2971	5.9691
H14	2.1562	2.7183	3.3959	1.0868	2.8088	3.9533	3.8700	2.1499	4.0593	4.9219	3.3998	4.9709	4.2970		2.4124	4.4127	4.9568	2.4694	4.5815	5.8953	4.2971	5.9691
H15	2.7183	2.1562	3.9533	2.8088	1.0868	3.3959	4.9219	4.0593	2.1499	3.8700	4.9709	3.3998	4.4127	2.4124		4.2970	5.8953	4.5815	2.4694	4.9568	5.9691	4.2971
H16	2.7183	2.1562	2.8088	3.9533	3.3959	1.0868	4.0593	4.9219	3.8700	2.1499	4.9709	3.3998	2.4124	4.4127	4.2970		4.5815	5.8953	4.9568	2.4694	5.9691	4.2971
H17	3.4135	4.6599	2.1499	3.8702	5.7917	5.0737	1.0868	3.3973	7.0016	6.4198	2.1559	7.2766	2.4694	4.9568	5.8953	4.5815		4.2990	7.8887	6.9539	2.4876	8.3208
H18	3.4135	4.6599	3.8702	2.1499	5.0737	5.7917	3.3973	1.0868	6.4198	7.0016	2.1559	7.2766	4.9568	2.4694	4.5815	5.8953	4.2990		6.9539	7.8887	2.4876	8.3208
H19	4.6599	3.4135	5.7917	5.0737	2.1499	3.8702	7.0016	6.4198	1.0868	3.3973	7.2766	2.1559	5.8953	4.5815	2.4694	4.9568	7.8887	6.9539		4.2990	8.3208	2.4876
H20	4.6599	3.4135	5.0737	5.7917	3.8702	2.1499	6.4198	7.0016	3.3973	1.0868	7.2766	2.1559	4.5815	5.8953	4.9568	2.4694	6.9539	7.8887	4.2990		8.3208	2.4876
H21	3.9038	5.3867	3.4035	3.4035	6.2249	6.2249	2.1576	2.1576	7.5970	7.5970	1.0865	8.2040	4.2971	4.2971	5.9691	5.9691	2.4876	2.4876	8.3208	8.3208		9.2905
H22	5.3867	3.9038	6.2249	6.2249	3.4035	3.4035	7.5970	7.5970	2.1576	2.1576	8.2040	1.0865	5.9691	5.9691	4.2971	4.2971	8.3208	8.3208	2.4876	2.4876	9.2905

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.890	C1	C2	C6	120.890
C1	C3	C7	120.911	C1	C3	H13	119.408
C1	C4	C8	120.911	C1	C4	H14	119.408
C2	C1	C3	120.890	C2	C1	C4	120.890
C2	C5	C9	120.911	C2	C5	H15	119.408
C2	C6	C10	120.911	C2	C6	H16	119.408
C3	C1	C4	118.220	C3	C7	C11	120.247
C3	C7	H17	119.670	C4	C8	C11	120.247
C4	C8	H18	119.670	C5	C2	C6	118.220
C5	C9	C12	120.247	C5	C9	H19	119.670
C6	C10	C12	120.247	C6	C10	H20	119.670
C7	C3	H13	119.662	C7	C11	C8	119.464
C7	C11	H21	120.268	C8	C4	H14	119.662
C8	C11	H21	120.268	C9	C5	H15	119.662
C9	C12	C10	119.464	C9	C12	H22	120.268
C10	C6	H16	119.662	C10	C12	H22	120.268
C11	C7	H17	120.080	C11	C8	H18	120.080
C12	C9	H19	120.080	C12	C10	H20	120.080

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.519
2	C	0.519
3	C	-0.189
4	C	-0.189
5	C	-0.189
6	C	-0.189
7	C	-0.375
8	C	-0.375
9	C	-0.375
10	C	-0.375
11	C	-0.131
12	C	-0.131
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144
17	H	0.151
18	H	0.151
19	H	0.151
20	H	0.151
21	H	0.150
22	H	0.150

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	-75.305	0.000	0.000
y	0.000	-63.397	0.000
z	0.000	0.000	-61.629

Traceless
	x	y	z
x	-12.792	0.000	0.000
y	0.000	5.070	0.000
z	0.000	0.000	7.722

Polar
3z²-r²	15.444
x²-y²	-11.908
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	12.087	0.000	0.000
y	0.000	19.763	0.000
z	0.000	0.000	30.149

<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: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)