CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-460.584472
Energy at 298.15K	-460.594787
Nuclear repulsion energy	599.428616

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3098	0.00
2	A	3212	3081	0.00
3	A	3196	3066	0.00
4	A	1641	1574	0.00
5	A	1553	1490	0.00
6	A	1317	1263	0.00
7	A	1243	1192	0.00
8	A	1066	1023	0.00
9	A	1041	999	0.00
10	A	1009	968	0.00
11	A	875	839	0.00
12	A	772	741	0.00
13	A	427	410	0.00
14	A	316	303	0.00
15	A	68	65	0.00
16	B₁	3228	3097	24.13
17	B₁	3209	3079	18.00
18	B₁	3195	3065	5.84
19	B₁	1643	1576	9.33
20	B₁	1537	1475	43.25
21	B₁	1238	1188	0.87
22	B₁	1080	1036	1.67
23	B₁	1060	1017	7.83
24	B₁	1022	981	0.73
25	B₁	1007	967	0.55
26	B₁	873	837	0.32
27	B₁	648	622	6.08
28	B₁	420	403	0.31
29	B₂	3218	3087	29.29
30	B₂	3202	3072	2.09
31	B₂	1611	1546	5.92
32	B₂	1488	1427	12.87
33	B₂	1382	1326	3.35
34	B₂	1318	1264	1.49
35	B₂	1230	1180	0.08
36	B₂	1113	1068	7.30
37	B₂	1036	994	0.03
38	B₂	959	920	1.13
39	B₂	802	770	10.66
40	B₂	732	702	13.71
41	B₂	662	635	0.01
42	B₂	555	533	4.26
43	B₂	277	266	0.14
44	B₂	118	113	0.13
45	B₃	3216	3086	6.84
46	B₃	3200	3070	0.00
47	B₃	1623	1558	0.18
48	B₃	1511	1449	2.82
49	B₃	1393	1336	0.05
50	B₃	1331	1277	0.00
51	B₃	1230	1180	0.00
52	B₃	1124	1078	0.46
53	B₃	1036	993	0.23
54	B₃	943	905	4.36
55	B₃	774	743	56.58
56	B₃	734	705	113.30
57	B₃	650	624	0.01
58	B₃	516	495	10.54
59	B₃	366	351	0.37
60	B₃	93	89	1.12

Unscaled Zero Point Vibrational Energy (zpe) 40282.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 38646.8 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 B3PW91/3-21G*

A	B	C
0.09519	0.01819	0.01602

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.742
C2	0.000	0.000	-0.742
C3	-0.457	1.118	1.457
C4	0.457	-1.118	1.457
C5	-0.457	-1.118	-1.457
C6	0.457	1.118	-1.457
C7	-0.456	1.117	2.851
C8	0.456	-1.117	2.851
C9	-0.456	-1.117	-2.851
C10	0.456	1.117	-2.851
C11	0.000	0.000	3.552
C12	0.000	0.000	-3.552
H13	-0.836	1.977	0.912
H14	0.836	-1.977	0.912
H15	-0.836	-1.977	-0.912
H16	0.836	1.977	-0.912
H17	-0.820	1.986	3.390
H18	0.820	-1.986	3.390
H19	-0.820	-1.986	-3.390
H20	0.820	1.986	-3.390
H21	0.000	0.000	4.637
H22	0.000	0.000	-4.637

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		1.4846	1.4032	1.4032	2.5089	2.5089	2.4293	2.4293	3.7902	3.7902	2.8099	4.2945	2.1529	2.1529	2.7099	2.7099	3.4097	3.4097	4.6575	4.6575	3.8948	5.3794
C2	1.4846		2.5089	2.5089	1.4032	1.4032	3.7902	3.7902	2.4293	2.4293	4.2945	2.8099	2.7099	2.7099	2.1529	2.1529	4.6575	4.6575	3.4097	3.4097	5.3794	3.8948
C3	1.4032	2.5089		2.4154	3.6725	3.0536	1.3938	2.7879	4.8528	4.4031	2.4185	5.1525	1.0853	3.3977	3.9155	2.8323	2.1500	3.8730	5.7668	5.0869	3.4019	6.2124
C4	1.4032	2.5089	2.4154		3.0536	3.6725	2.7879	1.3938	4.4031	4.8528	2.4185	5.1525	3.3977	1.0853	2.8323	3.9155	3.8730	2.1500	5.0869	5.7668	3.4019	6.2124
C5	2.5089	1.4032	3.6725	3.0536		2.4154	4.8528	4.4031	1.3938	2.7879	5.1525	2.4185	3.9155	2.8323	1.0853	3.3977	5.7668	5.0869	2.1500	3.8730	6.2124	3.4019
C6	2.5089	1.4032	3.0536	3.6725	2.4154		4.4031	4.8528	2.7879	1.3938	5.1525	2.4185	2.8323	3.9155	3.3977	1.0853	5.0869	5.7668	3.8730	2.1500	6.2124	3.4019
C7	2.4293	3.7902	1.3938	2.7879	4.8528	4.4031		2.4136	6.1236	5.7738	1.3959	6.5156	2.1542	3.8730	4.8862	4.0703	1.0852	3.3982	6.9791	6.4288	2.1559	7.5843
C8	2.4293	3.7902	2.7879	1.3938	4.4031	4.8528	2.4136		5.7738	6.1236	1.3959	6.5156	3.8730	2.1542	4.0703	4.8862	3.3982	1.0852	6.4288	6.9791	2.1559	7.5843
C9	3.7902	2.4293	4.8528	4.4031	1.3938	2.7879	6.1236	5.7738		2.4136	6.5156	1.3959	4.8862	4.0703	2.1542	3.8730	6.9791	6.4288	1.0852	3.3982	7.5843	2.1559
C10	3.7902	2.4293	4.4031	4.8528	2.7879	1.3938	5.7738	6.1236	2.4136		6.5156	1.3959	4.0703	4.8862	3.8730	2.1542	6.4288	6.9791	3.3982	1.0852	7.5843	2.1559
C11	2.8099	4.2945	2.4185	2.4185	5.1525	5.1525	1.3959	1.3959	6.5156	6.5156		7.1044	3.4023	3.4023	4.9535	4.9535	2.1544	2.1544	7.2671	7.2671	1.0849	8.1893
C12	4.2945	2.8099	5.1525	5.1525	2.4185	2.4185	6.5156	6.5156	1.3959	1.3959	7.1044		4.9535	4.9535	3.4023	3.4023	7.2671	7.2671	2.1544	2.1544	8.1893	1.0849
H13	2.1529	2.7099	1.0853	3.3977	3.9155	2.8323	2.1542	3.8730	4.8862	4.0703	3.4023	4.9535		4.2924	4.3537	2.4752	2.4780	4.9581	5.8488	4.6102	4.2990	5.9498
H14	2.1529	2.7099	3.3977	1.0853	2.8323	3.9155	3.8730	2.1542	4.0703	4.8862	3.4023	4.9535	4.2924		2.4752	4.3537	4.9581	2.4780	4.6102	5.8488	4.2990	5.9498
H15	2.7099	2.1529	3.9155	2.8323	1.0853	3.3977	4.8862	4.0703	2.1542	3.8730	4.9535	3.4023	4.3537	2.4752		4.2924	5.8488	4.6102	2.4780	4.9581	5.9498	4.2990
H16	2.7099	2.1529	2.8323	3.9155	3.3977	1.0853	4.0703	4.8862	3.8730	2.1542	4.9535	3.4023	2.4752	4.3537	4.2924		4.6102	5.8488	4.9581	2.4780	5.9498	4.2990
H17	3.4097	4.6575	2.1500	3.8730	5.7668	5.0869	1.0852	3.3982	6.9791	6.4288	2.1544	7.2671	2.4780	4.9581	5.8488	4.6102		4.2967	7.8576	6.9759	2.4840	8.3097
H18	3.4097	4.6575	3.8730	2.1500	5.0869	5.7668	3.3982	1.0852	6.4288	6.9791	2.1544	7.2671	4.9581	2.4780	4.6102	5.8488	4.2967		6.9759	7.8576	2.4840	8.3097
H19	4.6575	3.4097	5.7668	5.0869	2.1500	3.8730	6.9791	6.4288	1.0852	3.3982	7.2671	2.1544	5.8488	4.6102	2.4780	4.9581	7.8576	6.9759		4.2967	8.3097	2.4840
H20	4.6575	3.4097	5.0869	5.7668	3.8730	2.1500	6.4288	6.9791	3.3982	1.0852	7.2671	2.1544	4.6102	5.8488	4.9581	2.4780	6.9759	7.8576	4.2967		8.3097	2.4840
H21	3.8948	5.3794	3.4019	3.4019	6.2124	6.2124	2.1559	2.1559	7.5843	7.5843	1.0849	8.1893	4.2990	4.2990	5.9498	5.9498	2.4840	2.4840	8.3097	8.3097		9.2742
H22	5.3794	3.8948	6.2124	6.2124	3.4019	3.4019	7.5843	7.5843	2.1559	2.1559	8.1893	1.0849	5.9498	5.9498	4.2990	4.2990	8.3097	8.3097	2.4840	2.4840	9.2742

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.610	C1	C2	C6	120.610
C1	C3	C7	120.574	C1	C3	H13	119.250
C1	C4	C8	120.574	C1	C4	H14	119.250
C2	C1	C3	120.610	C2	C1	C4	120.610
C2	C5	C9	120.574	C2	C5	H15	119.250
C2	C6	C10	120.574	C2	C6	H16	119.250
C3	C1	C4	118.780	C3	C7	C11	120.207
C3	C7	H17	119.775	C4	C8	C11	120.207
C4	C8	H18	119.775	C5	C2	C6	118.780
C5	C9	C12	120.207	C5	C9	H19	119.775
C6	C10	C12	120.207	C6	C10	H20	119.775
C7	C3	H13	120.157	C7	C11	C8	119.658
C7	C11	H21	120.171	C8	C4	H14	120.157
C8	C11	H21	120.171	C9	C5	H15	120.157
C9	C12	C10	119.658	C9	C12	H22	120.171
C10	C6	H16	120.157	C10	C12	H22	120.171
C11	C7	H17	120.016	C11	C8	H18	120.016
C12	C9	H19	120.016	C12	C10	H20	120.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	C	-0.022
3	C	-0.212
4	C	-0.212
5	C	-0.212
6	C	-0.212
7	C	-0.213
8	C	-0.213
9	C	-0.213
10	C	-0.213
11	C	-0.216
12	C	-0.216
13	H	0.219
14	H	0.219
15	H	0.219
16	H	0.219
17	H	0.218
18	H	0.218
19	H	0.218
20	H	0.218
21	H	0.217
22	H	0.217

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	-75.315	0.000	0.000
y	0.000	-62.259	0.000
z	0.000	0.000	-59.522

Traceless
	x	y	z
x	-14.424	0.000	0.000
y	0.000	5.160	0.000
z	0.000	0.000	9.264

Polar
3z²-r²	18.529
x²-y²	-13.056
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	6.616	0.000	0.000
y	0.000	16.313	0.000
z	0.000	0.000	26.280

<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: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)