CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-462.728709
Energy at 298.15K	-462.738603
Nuclear repulsion energy	595.332174

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3119	0.00
2	A	3123	3105	0.00
3	A	3106	3088	0.00
4	A	1609	1600	0.00
5	A	1492	1484	0.00
6	A	1277	1270	0.00
7	A	1164	1157	0.00
8	A	1030	1025	0.00
9	A	985	980	0.00
10	A	949	944	0.00
11	A	829	824	0.00
12	A	734	730	0.00
13	A	403	401	0.00
14	A	307	305	0.00
15	A	66	66	0.00
16	B₁	3137	3119	31.93
17	B₁	3120	3102	18.06
18	B₁	3105	3087	8.26
19	B₁	1613	1604	10.45
20	B₁	1462	1454	25.82
21	B₁	1156	1149	0.70
22	B₁	1037	1031	4.47
23	B₁	1003	998	3.87
24	B₁	978	972	1.87
25	B₁	948	943	1.00
26	B₁	829	825	0.79
27	B₁	599	596	7.66
28	B₁	398	396	0.36
29	B₂	3129	3111	44.24
30	B₂	3113	3095	1.93
31	B₂	1576	1567	3.01
32	B₂	1419	1411	6.67
33	B₂	1357	1349	0.54
34	B₂	1268	1260	3.27
35	B₂	1137	1130	0.04
36	B₂	1072	1066	9.74
37	B₂	970	964	0.05
38	B₂	910	904	0.86
39	B₂	775	770	3.73
40	B₂	690	686	6.72
41	B₂	615	611	0.02
42	B₂	541	538	2.03
43	B₂	257	256	0.01
44	B₂	123	123	0.08
45	B₃	3127	3109	6.51
46	B₃	3111	3093	0.00
47	B₃	1592	1583	0.10
48	B₃	1441	1432	1.02
49	B₃	1362	1354	0.00
50	B₃	1287	1279	0.06
51	B₃	1136	1129	0.00
52	B₃	1073	1067	0.79
53	B₃	970	965	0.08
54	B₃	892	887	2.05
55	B₃	732	728	45.10
56	B₃	694	690	48.08
57	B₃	603	600	0.00
58	B₃	483	480	5.61
59	B₃	360	358	0.28
60	B₃	90	90	0.64

Unscaled Zero Point Vibrational Energy (zpe) 38752.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 38527.8 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 PBEPBE/cc-pVDZ

A	B	C
0.09419	0.01804	0.01567

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.743
C2	0.000	0.000	-0.743
C3	-0.391	1.147	1.471
C4	0.391	-1.147	1.471
C5	-0.391	-1.147	-1.471
C6	0.391	1.147	-1.471
C7	-0.391	1.147	2.873
C8	0.391	-1.147	2.873
C9	-0.391	-1.147	-2.873
C10	0.391	1.147	-2.873
C11	0.000	0.000	3.581
C12	0.000	0.000	-3.581
H13	-0.726	2.043	0.927
H14	0.726	-2.043	0.927
H15	-0.726	-2.043	-0.927
H16	0.726	2.043	-0.927
H17	-0.709	2.049	3.417
H18	0.709	-2.049	3.417
H19	-0.709	-2.049	-3.417
H20	0.709	2.049	-3.417
H21	0.000	0.000	4.681
H22	0.000	0.000	-4.681

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		1.4868	1.4138	1.4138	2.5246	2.5246	2.4503	2.4503	3.8140	3.8140	2.8374	4.3242	2.1756	2.1756	2.7368	2.7368	3.4423	3.4423	4.6915	4.6915	3.9372	5.4240
C2	1.4868		2.5246	2.5246	1.4138	1.4138	3.8140	3.8140	2.4503	2.4503	4.3242	2.8374	2.7368	2.7368	2.1756	2.1756	4.6915	4.6915	3.4423	3.4423	5.4240	3.9372
C3	1.4138	2.5246		2.4243	3.7313	3.0446	1.4016	2.8004	4.9128	4.4139	2.4331	5.1953	1.1000	3.4235	4.0048	2.7931	2.1681	3.9005	5.8491	5.0909	3.4307	6.2700
C4	1.4138	2.5246	2.4243		3.0446	3.7313	2.8004	1.4016	4.4139	4.9128	2.4331	5.1953	3.4235	1.1000	2.7931	4.0048	3.9005	2.1681	5.0909	5.8491	3.4307	6.2700
C5	2.5246	1.4138	3.7313	3.0446		2.4243	4.9128	4.4139	1.4016	2.8004	5.1953	2.4331	4.0048	2.7931	1.1000	3.4235	5.8491	5.0909	2.1681	3.9005	6.2700	3.4307
C6	2.5246	1.4138	3.0446	3.7313	2.4243		4.4139	4.9128	2.8004	1.4016	5.1953	2.4331	2.7931	4.0048	3.4235	1.1000	5.0909	5.8491	3.9005	2.1681	6.2700	3.4307
C7	2.4503	3.8140	1.4016	2.8004	4.9128	4.4139		2.4246	6.1869	5.7987	1.4039	6.5665	2.1679	3.9002	4.9726	4.0607	1.1001	3.4242	7.0626	6.4486	2.1766	7.6501
C8	2.4503	3.8140	2.8004	1.4016	4.4139	4.9128	2.4246		5.7987	6.1869	1.4039	6.5665	3.9002	2.1679	4.0607	4.9726	3.4242	1.1001	6.4486	7.0626	2.1766	7.6501
C9	3.8140	2.4503	4.9128	4.4139	1.4016	2.8004	6.1869	5.7987		2.4246	6.5665	1.4039	4.9726	4.0607	2.1679	3.9002	7.0626	6.4486	1.1001	3.4242	7.6501	2.1766
C10	3.8140	2.4503	4.4139	4.9128	2.8004	1.4016	5.7987	6.1869	2.4246		6.5665	1.4039	4.0607	4.9726	3.9002	2.1679	6.4486	7.0626	3.4242	1.1001	7.6501	2.1766
C11	2.8374	4.3242	2.4331	2.4331	5.1953	5.1953	1.4039	1.4039	6.5665	6.5665		7.1616	3.4267	3.4267	5.0020	5.0020	2.1746	2.1746	7.3260	7.3260	1.0998	8.2614
C12	4.3242	2.8374	5.1953	5.1953	2.4331	2.4331	6.5665	6.5665	1.4039	1.4039	7.1616		5.0020	5.0020	3.4267	3.4267	7.3260	7.3260	2.1746	2.1746	8.2614	1.0998
H13	2.1756	2.7368	1.1000	3.4235	4.0048	2.7931	2.1679	3.9002	4.9726	4.0607	3.4267	5.0020		4.3358	4.4862	2.3552	2.4900	5.0003	5.9676	4.5749	4.3347	6.0120
H14	2.1756	2.7368	3.4235	1.1000	2.7931	4.0048	3.9002	2.1679	4.0607	4.9726	3.4267	5.0020	4.3358		2.3552	4.4862	5.0003	2.4900	4.5749	5.9676	4.3347	6.0120
H15	2.7368	2.1756	4.0048	2.7931	1.1000	3.4235	4.9726	4.0607	2.1679	3.9002	5.0020	3.4267	4.4862	2.3552		4.3358	5.9676	4.5749	2.4900	5.0003	6.0120	4.3347
H16	2.7368	2.1756	2.7931	4.0048	3.4235	1.1000	4.0607	4.9726	3.9002	2.1679	5.0020	3.4267	2.3552	4.4862	4.3358		4.5749	5.9676	5.0003	2.4900	6.0120	4.3347
H17	3.4423	4.6915	2.1681	3.9005	5.8491	5.0909	1.1001	3.4242	7.0626	6.4486	2.1746	7.3260	2.4900	5.0003	5.9676	4.5749		4.3368	7.9686	6.9794	2.5098	8.3828
H18	3.4423	4.6915	3.9005	2.1681	5.0909	5.8491	3.4242	1.1001	6.4486	7.0626	2.1746	7.3260	5.0003	2.4900	4.5749	5.9676	4.3368		6.9794	7.9686	2.5098	8.3828
H19	4.6915	3.4423	5.8491	5.0909	2.1681	3.9005	7.0626	6.4486	1.1001	3.4242	7.3260	2.1746	5.9676	4.5749	2.4900	5.0003	7.9686	6.9794		4.3368	8.3828	2.5098
H20	4.6915	3.4423	5.0909	5.8491	3.9005	2.1681	6.4486	7.0626	3.4242	1.1001	7.3260	2.1746	4.5749	5.9676	5.0003	2.4900	6.9794	7.9686	4.3368		8.3828	2.5098
H21	3.9372	5.4240	3.4307	3.4307	6.2700	6.2700	2.1766	2.1766	7.6501	7.6501	1.0998	8.2614	4.3347	4.3347	6.0120	6.0120	2.5098	2.5098	8.3828	8.3828		9.3612
H22	5.4240	3.9372	6.2700	6.2700	3.4307	3.4307	7.6501	7.6501	2.1766	2.1766	8.2614	1.0998	6.0120	6.0120	4.3347	4.3347	8.3828	8.3828	2.5098	2.5098	9.3612

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.981	C1	C2	C6	120.981
C1	C3	C7	120.987	C1	C3	H13	119.347
C1	C4	C8	120.987	C1	C4	H14	119.347
C2	C1	C3	120.981	C2	C1	C4	120.981
C2	C5	C9	120.987	C2	C5	H15	119.347
C2	C6	C10	120.987	C2	C6	H16	119.347
C3	C1	C4	118.039	C3	C7	C11	120.279
C3	C7	H17	119.650	C4	C8	C11	120.279
C4	C8	H18	119.650	C5	C2	C6	118.039
C5	C9	C12	120.279	C5	C9	H19	119.650
C6	C10	C12	120.279	C6	C10	H20	119.650
C7	C3	H13	119.644	C7	C11	C8	119.430
C7	C11	H21	120.285	C8	C4	H14	119.644
C8	C11	H21	120.285	C9	C5	H15	119.644
C9	C12	C10	119.430	C9	C12	H22	120.285
C10	C6	H16	119.644	C10	C12	H22	120.285
C11	C7	H17	120.069	C11	C8	H18	120.069
C12	C9	H19	120.069	C12	C10	H20	120.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.023
2	C	0.023
3	C	0.004
4	C	0.004
5	C	0.004
6	C	0.004
7	C	0.031
8	C	0.031
9	C	0.031
10	C	0.031
11	C	0.024
12	C	0.024
13	H	-0.029
14	H	-0.029
15	H	-0.029
16	H	-0.029
17	H	-0.019
18	H	-0.019
19	H	-0.019
20	H	-0.019
21	H	-0.021
22	H	-0.021

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	-74.409	0.000	0.000
y	0.000	-63.614	0.000
z	0.000	0.000	-61.844

Traceless
	x	y	z
x	-11.680	0.000	0.000
y	0.000	4.512	0.000
z	0.000	0.000	7.167

Polar
3z²-r²	14.335
x²-y²	-10.795
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	8.521	0.000	0.000
y	0.000	19.213	0.000
z	0.000	0.000	30.839

<r²> (average value of r²) Å²

<r²>	654.220
(<r²>)^1/2	25.578

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)