CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-463.346056
Energy at 298.15K	-463.356361
Nuclear repulsion energy	602.767664

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3088	0.00
2	A	3205	3074	0.00
3	A	3188	3058	0.00
4	A	1671	1602	0.00
5	A	1556	1492	0.00
6	A	1321	1268	0.00
7	A	1214	1164	0.00
8	A	1066	1023	0.00
9	A	1027	985	0.00
10	A	1001	960	0.00
11	A	869	833	0.00
12	A	762	730	0.00
13	A	422	405	0.00
14	A	315	302	0.00
15	A	69	66	0.00
16	B₁	3218	3087	28.08
17	B₁	3202	3071	17.77
18	B₁	3187	3057	7.48
19	B₁	1672	1603	13.18
20	B₁	1528	1466	35.12
21	B₁	1206	1157	0.59
22	B₁	1077	1033	3.87
23	B₁	1037	994	6.19
24	B₁	1023	981	0.56
25	B₁	1000	959	0.76
26	B₁	868	833	0.44
27	B₁	623	598	7.38
28	B₁	416	399	0.39
29	B₂	3211	3080	38.55
30	B₂	3195	3065	2.86
31	B₂	1636	1569	4.26
32	B₂	1475	1415	9.56
33	B₂	1375	1318	0.43
34	B₂	1316	1263	2.20
35	B₂	1184	1136	0.03
36	B₂	1112	1067	8.92
37	B₂	1018	976	0.09
38	B₂	957	918	1.35
39	B₂	808	775	6.03
40	B₂	720	691	9.47
41	B₂	639	613	0.06
42	B₂	563	540	2.81
43	B₂	268	257	0.02
44	B₂	126	120	0.10
45	B₃	3209	3078	6.23
46	B₃	3192	3062	0.00
47	B₃	1653	1585	0.18
48	B₃	1503	1442	1.49
49	B₃	1360	1304	0.10
50	B₃	1354	1299	0.00
51	B₃	1184	1135	0.00
52	B₃	1115	1069	0.79
53	B₃	1017	976	0.11
54	B₃	937	899	2.89
55	B₃	764	733	64.15
56	B₃	725	695	67.51
57	B₃	627	601	0.00
58	B₃	503	482	7.88
59	B₃	372	357	0.34
60	B₃	94	91	0.84

Unscaled Zero Point Vibrational Energy (zpe) 40085.5 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 38450.0 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/cc-pVTZ

A	B	C
0.09666	0.01845	0.01606

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.738
C2	0.000	0.000	-0.738
C3	-0.395	1.130	1.455
C4	0.395	-1.130	1.455
C5	-0.395	-1.130	-1.455
C6	0.395	1.130	-1.455
C7	-0.395	1.130	2.840
C8	0.395	-1.130	2.840
C9	-0.395	-1.130	-2.840
C10	0.395	1.130	-2.840
C11	0.000	0.000	3.539
C12	0.000	0.000	-3.539
H13	-0.729	2.009	0.919
H14	0.729	-2.009	0.919
H15	-0.729	-2.009	-0.919
H16	0.729	2.009	-0.919
H17	-0.714	2.015	3.375
H18	0.714	-2.015	3.375
H19	-0.714	-2.015	-3.375
H20	0.714	2.015	-3.375
H21	0.000	0.000	4.620
H22	0.000	0.000	-4.620

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		1.4764	1.3950	1.3950	2.4984	2.4984	2.4186	2.4186	3.7728	3.7728	2.8004	4.2768	2.1445	2.1445	2.7044	2.7044	3.3945	3.3945	4.6355	4.6355	3.8821	5.3585
C2	1.4764		2.4984	2.4984	1.3950	1.3950	3.7728	3.7728	2.4186	2.4186	4.2768	2.8004	2.7044	2.7044	2.1445	2.1445	4.6355	4.6355	3.3945	3.3945	5.3585	3.8821
C3	1.3950	2.4984		2.3936	3.6841	3.0149	1.3847	2.7658	4.8528	4.3665	2.4030	5.1348	1.0820	3.3763	3.9495	2.7698	2.1383	3.8478	5.7722	5.0339	3.3842	6.1919
C4	1.3950	2.4984	2.3936		3.0149	3.6841	2.7658	1.3847	4.3665	4.8528	2.4030	5.1348	3.3763	1.0820	2.7698	3.9495	3.8478	2.1383	5.0339	5.7722	3.3842	6.1919
C5	2.4984	1.3950	3.6841	3.0149		2.3936	4.8528	4.3665	1.3847	2.7658	5.1348	2.4030	3.9495	2.7698	1.0820	3.3763	5.7722	5.0339	2.1383	3.8478	6.1919	3.3842
C6	2.4984	1.3950	3.0149	3.6841	2.3936		4.3665	4.8528	2.7658	1.3847	5.1348	2.4030	2.7698	3.9495	3.3763	1.0820	5.0339	5.7722	3.8478	2.1383	6.1919	3.3842
C7	2.4186	3.7728	1.3847	2.7658	4.8528	4.3665		2.3948	6.1125	5.7339	1.3865	6.4896	2.1378	3.8476	4.9086	4.0205	1.0821	3.3778	6.9724	6.3745	2.1459	7.5554
C8	2.4186	3.7728	2.7658	1.3847	4.3665	4.8528	2.3948		5.7339	6.1125	1.3865	6.4896	3.8476	2.1378	4.0205	4.9086	3.3778	1.0821	6.3745	6.9724	2.1459	7.5554
C9	3.7728	2.4186	4.8528	4.3665	1.3847	2.7658	6.1125	5.7339		2.3948	6.4896	1.3865	4.9086	4.0205	2.1378	3.8476	6.9724	6.3745	1.0821	3.3778	7.5554	2.1459
C10	3.7728	2.4186	4.3665	4.8528	2.7658	1.3847	5.7339	6.1125	2.3948		6.4896	1.3865	4.0205	4.9086	3.8476	2.1378	6.3745	6.9724	3.3778	1.0821	7.5554	2.1459
C11	2.8004	4.2768	2.4030	2.4030	5.1348	5.1348	1.3865	1.3865	6.4896	6.4896		7.0771	3.3803	3.3803	4.9436	4.9436	2.1439	2.1439	7.2365	7.2365	1.0818	8.1589
C12	4.2768	2.8004	5.1348	5.1348	2.4030	2.4030	6.4896	6.4896	1.3865	1.3865	7.0771		4.9436	4.9436	3.3803	3.3803	7.2365	7.2365	2.1439	2.1439	8.1589	1.0818
H13	2.1445	2.7044	1.0820	3.3763	3.9495	2.7698	2.1378	3.8476	4.9086	4.0205	3.3803	4.9436		4.2737	4.4183	2.3463	2.4557	4.9297	5.8848	4.5302	4.2736	5.9375
H14	2.1445	2.7044	3.3763	1.0820	2.7698	3.9495	3.8476	2.1378	4.0205	4.9086	3.3803	4.9436	4.2737		2.3463	4.4183	4.9297	2.4557	4.5302	5.8848	4.2736	5.9375
H15	2.7044	2.1445	3.9495	2.7698	1.0820	3.3763	4.9086	4.0205	2.1378	3.8476	4.9436	3.3803	4.4183	2.3463		4.2737	5.8848	4.5302	2.4557	4.9297	5.9375	4.2736
H16	2.7044	2.1445	2.7698	3.9495	3.3763	1.0820	4.0205	4.9086	3.8476	2.1378	4.9436	3.3803	2.3463	4.4183	4.2737		4.5302	5.8848	4.9297	2.4557	5.9375	4.2736
H17	3.3945	4.6355	2.1383	3.8478	5.7722	5.0339	1.0821	3.3778	6.9724	6.3745	2.1439	7.2365	2.4557	4.9297	5.8848	4.5302		4.2754	7.8614	6.8994	2.4740	8.2761
H18	3.3945	4.6355	3.8478	2.1383	5.0339	5.7722	3.3778	1.0821	6.3745	6.9724	2.1439	7.2365	4.9297	2.4557	4.5302	5.8848	4.2754		6.8994	7.8614	2.4740	8.2761
H19	4.6355	3.3945	5.7722	5.0339	2.1383	3.8478	6.9724	6.3745	1.0821	3.3778	7.2365	2.1439	5.8848	4.5302	2.4557	4.9297	7.8614	6.8994		4.2754	8.2761	2.4740
H20	4.6355	3.3945	5.0339	5.7722	3.8478	2.1383	6.3745	6.9724	3.3778	1.0821	7.2365	2.1439	4.5302	5.8848	4.9297	2.4557	6.8994	7.8614	4.2754		8.2761	2.4740
H21	3.8821	5.3585	3.3842	3.3842	6.1919	6.1919	2.1459	2.1459	7.5554	7.5554	1.0818	8.1589	4.2736	4.2736	5.9375	5.9375	2.4740	2.4740	8.2761	8.2761		9.2406
H22	5.3585	3.8821	6.1919	6.1919	3.3842	3.3842	7.5554	7.5554	2.1459	2.1459	8.1589	1.0818	5.9375	5.9375	4.2736	4.2736	8.2761	8.2761	2.4740	2.4740	9.2406

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.913	C1	C2	C6	120.913
C1	C3	C7	120.937	C1	C3	H13	119.406
C1	C4	C8	120.937	C1	C4	H14	119.406
C2	C1	C3	120.913	C2	C1	C4	120.913
C2	C5	C9	120.937	C2	C5	H15	119.406
C2	C6	C10	120.937	C2	C6	H16	119.406
C3	C1	C4	118.173	C3	C7	C11	120.251
C3	C7	H17	119.680	C4	C8	C11	120.251
C4	C8	H18	119.680	C5	C2	C6	118.173
C5	C9	C12	120.251	C5	C9	H19	119.680
C6	C10	C12	120.251	C6	C10	H20	119.680
C7	C3	H13	119.639	C7	C11	C8	119.450
C7	C11	H21	120.275	C8	C4	H14	119.639
C8	C11	H21	120.275	C9	C5	H15	119.639
C9	C12	C10	119.450	C9	C12	H22	120.275
C10	C6	H16	119.639	C10	C12	H22	120.275
C11	C7	H17	120.067	C11	C8	H18	120.067
C12	C9	H19	120.067	C12	C10	H20	120.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.047
2	C	0.047
3	C	-0.116
4	C	-0.116
5	C	-0.116
6	C	-0.116
7	C	-0.105
8	C	-0.105
9	C	-0.105
10	C	-0.105
11	C	-0.107
12	C	-0.107
13	H	0.100
14	H	0.100
15	H	0.100
16	H	0.100
17	H	0.100
18	H	0.100
19	H	0.100
20	H	0.100
21	H	0.101
22	H	0.101

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	-74.456	0.000	0.000
y	0.000	-63.029	0.000
z	0.000	0.000	-61.494

Traceless
	x	y	z
x	-12.195	0.000	0.000
y	0.000	4.946	0.000
z	0.000	0.000	7.248

Polar
3z²-r²	14.496
x²-y²	-11.427
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	10.562	0.000	0.000
y	0.000	19.201	0.000
z	0.000	0.000	29.548

<r²> (average value of r²) Å²

<r²>	639.504
(<r²>)^1/2	25.288

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)