CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-463.333574
Energy at 298.15K	-463.343793
Nuclear repulsion energy	597.552119

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3106	0.00
2	A	3189	3093	0.00
3	A	3170	3075	0.00
4	A	1653	1604	0.00
5	A	1537	1491	0.00
6	A	1306	1267	0.00
7	A	1201	1165	0.00
8	A	1055	1023	0.00
9	A	1015	985	0.00
10	A	988	958	0.00
11	A	861	835	0.00
12	A	755	732	0.00
13	A	420	408	0.00
14	A	314	305	0.00
15	A	65	63	0.00
16	B₁	3201	3105	31.26
17	B₁	3185	3090	27.02
18	B₁	3169	3074	7.44
19	B₁	1655	1605	11.59
20	B₁	1511	1465	28.82
21	B₁	1192	1156	0.55
22	B₁	1065	1033	3.11
23	B₁	1025	994	5.27
24	B₁	1011	980	0.83
25	B₁	987	958	0.80
26	B₁	861	836	0.52
27	B₁	621	603	7.74
28	B₁	415	403	0.36
29	B₂	3195	3099	43.87
30	B₂	3178	3083	7.15
31	B₂	1618	1570	3.81
32	B₂	1458	1414	7.78
33	B₂	1362	1321	0.18
34	B₂	1302	1263	2.82
35	B₂	1171	1136	0.07
36	B₂	1101	1068	7.96
37	B₂	1009	979	0.08
38	B₂	947	918	0.99
39	B₂	802	778	4.12
40	B₂	714	693	7.05
41	B₂	636	617	0.02
42	B₂	561	544	2.06
43	B₂	269	261	0.00
44	B₂	128	125	0.09
45	B₃	3192	3096	7.72
46	B₃	3175	3080	0.11
47	B₃	1635	1586	0.14
48	B₃	1486	1441	1.19
49	B₃	1351	1310	0.02
50	B₃	1337	1297	0.05
51	B₃	1171	1135	0.00
52	B₃	1103	1070	0.70
53	B₃	1009	979	0.11
54	B₃	929	901	2.14
55	B₃	759	736	51.49
56	B₃	718	696	41.11
57	B₃	625	606	0.00
58	B₃	502	487	5.42
59	B₃	371	360	0.23
60	B₃	95	92	0.61

Unscaled Zero Point Vibrational Energy (zpe) 39766.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 38573.9 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 B3LYP/cc-pVDZ

A	B	C
0.09506	0.01812	0.01579

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.744
C2	0.000	0.000	-0.744
C3	-0.402	1.138	1.468
C4	0.402	-1.138	1.468
C5	-0.402	-1.138	-1.468
C6	0.402	1.138	-1.468
C7	-0.402	1.138	2.865
C8	0.402	-1.138	2.865
C9	-0.402	-1.138	-2.865
C10	0.402	1.138	-2.865
C11	0.000	0.000	3.570
C12	0.000	0.000	-3.570
H13	-0.743	2.024	0.929
H14	0.743	-2.024	0.929
H15	-0.743	-2.024	-0.929
H16	0.743	2.024	-0.929
H17	-0.727	2.031	3.405
H18	0.727	-2.031	3.405
H19	-0.727	-2.031	-3.405
H20	0.727	2.031	-3.405
H21	0.000	0.000	4.662
H22	0.000	0.000	-4.662

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		1.4876	1.4075	1.4075	2.5198	2.5198	2.4402	2.4402	3.8049	3.8049	2.8259	4.3136	2.1645	2.1645	2.7295	2.7295	3.4252	3.4252	4.6757	4.6757	3.9183	5.4059
C2	1.4876		2.5198	2.5198	1.4075	1.4075	3.8049	3.8049	2.4402	2.4402	4.3136	2.8259	2.7295	2.7295	2.1645	2.1645	4.6757	4.6757	3.4252	3.4252	5.4059	3.9183
C3	1.4075	2.5198		2.4136	3.7150	3.0446	1.3963	2.7886	4.8941	4.4068	2.4234	5.1805	1.0921	3.4061	3.9831	2.8011	2.1570	3.8812	5.8215	5.0811	3.4142	6.2480
C4	1.4075	2.5198	2.4136		3.0446	3.7150	2.7886	1.3963	4.4068	4.8941	2.4234	5.1805	3.4061	1.0921	2.8011	3.9831	3.8812	2.1570	5.0811	5.8215	3.4142	6.2480
C5	2.5198	1.4075	3.7150	3.0446		2.4136	4.8941	4.4068	1.3963	2.7886	5.1805	2.4234	3.9831	2.8011	1.0921	3.4061	5.8215	5.0811	2.1570	3.8812	6.2480	3.4142
C6	2.5198	1.4075	3.0446	3.7150	2.4136		4.4068	4.8941	2.7886	1.3963	5.1805	2.4234	2.8011	3.9831	3.4061	1.0921	5.0811	5.8215	3.8812	2.1570	6.2480	3.4142
C7	2.4402	3.8049	1.3963	2.7886	4.8941	4.4068		2.4142	6.1647	5.7853	1.3980	6.5466	2.1556	3.8805	4.9510	4.0610	1.0926	3.4070	7.0320	6.4324	2.1652	7.6228
C8	2.4402	3.8049	2.7886	1.3963	4.4068	4.8941	2.4142		5.7853	6.1647	1.3980	6.5466	3.8805	2.1556	4.0610	4.9510	3.4070	1.0926	6.4324	7.0320	2.1652	7.6228
C9	3.8049	2.4402	4.8941	4.4068	1.3963	2.7886	6.1647	5.7853		2.4142	6.5466	1.3980	4.9510	4.0610	2.1556	3.8805	7.0320	6.4324	1.0926	3.4070	7.6228	2.1652
C10	3.8049	2.4402	4.4068	4.8941	2.7886	1.3963	5.7853	6.1647	2.4142		6.5466	1.3980	4.0610	4.9510	3.8805	2.1556	6.4324	7.0320	3.4070	1.0926	7.6228	2.1652
C11	2.8259	4.3136	2.4234	2.4234	5.1805	5.1805	1.3980	1.3980	6.5466	6.5466		7.1395	3.4091	3.4091	4.9893	4.9893	2.1631	2.1631	7.3004	7.3004	1.0923	8.2319
C12	4.3136	2.8259	5.1805	5.1805	2.4234	2.4234	6.5466	6.5466	1.3980	1.3980	7.1395		4.9893	4.9893	3.4091	3.4091	7.3004	7.3004	2.1631	2.1631	8.2319	1.0923
H13	2.1645	2.7295	1.0921	3.4061	3.9831	2.8011	2.1556	3.8805	4.9510	4.0610	3.4091	4.9893		4.3131	4.4553	2.3798	2.4753	4.9731	5.9354	4.5767	4.3108	5.9930
H14	2.1645	2.7295	3.4061	1.0921	2.8011	3.9831	3.8805	2.1556	4.0610	4.9510	3.4091	4.9893	4.3131		2.3798	4.4553	4.9731	2.4753	4.5767	5.9354	4.3108	5.9930
H15	2.7295	2.1645	3.9831	2.8011	1.0921	3.4061	4.9510	4.0610	2.1556	3.8805	4.9893	3.4091	4.4553	2.3798		4.3131	5.9354	4.5767	2.4753	4.9731	5.9930	4.3108
H16	2.7295	2.1645	2.8011	3.9831	3.4061	1.0921	4.0610	4.9510	3.8805	2.1556	4.9893	3.4091	2.3798	4.4553	4.3131		4.5767	5.9354	4.9731	2.4753	5.9930	4.3108
H17	3.4252	4.6757	2.1570	3.8812	5.8215	5.0811	1.0926	3.4070	7.0320	6.4324	2.1631	7.3004	2.4753	4.9731	5.9354	4.5767		4.3136	7.9285	6.9629	2.4966	8.3502
H18	3.4252	4.6757	3.8812	2.1570	5.0811	5.8215	3.4070	1.0926	6.4324	7.0320	2.1631	7.3004	4.9731	2.4753	4.5767	5.9354	4.3136		6.9629	7.9285	2.4966	8.3502
H19	4.6757	3.4252	5.8215	5.0811	2.1570	3.8812	7.0320	6.4324	1.0926	3.4070	7.3004	2.1631	5.9354	4.5767	2.4753	4.9731	7.9285	6.9629		4.3136	8.3502	2.4966
H20	4.6757	3.4252	5.0811	5.8215	3.8812	2.1570	6.4324	7.0320	3.4070	1.0926	7.3004	2.1631	4.5767	5.9354	4.9731	2.4753	6.9629	7.9285	4.3136		8.3502	2.4966
H21	3.9183	5.4059	3.4142	3.4142	6.2480	6.2480	2.1652	2.1652	7.6228	7.6228	1.0923	8.2319	4.3108	4.3108	5.9930	5.9930	2.4966	2.4966	8.3502	8.3502		9.3242
H22	5.4059	3.9183	6.2480	6.2480	3.4142	3.4142	7.6228	7.6228	2.1652	2.1652	8.2319	1.0923	5.9930	5.9930	4.3108	4.3108	8.3502	8.3502	2.4966	2.4966	9.3242

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.976	C1	C2	C6	120.976
C1	C3	C7	120.989	C1	C3	H13	119.444
C1	C4	C8	120.989	C1	C4	H14	119.444
C2	C1	C3	120.976	C2	C1	C4	120.976
C2	C5	C9	120.989	C2	C5	H15	119.444
C2	C6	C10	120.989	C2	C6	H16	119.444
C3	C1	C4	118.048	C3	C7	C11	120.282
C3	C7	H17	119.642	C4	C8	C11	120.282
C4	C8	H18	119.642	C5	C2	C6	118.048
C5	C9	C12	120.282	C5	C9	H19	119.642
C6	C10	C12	120.282	C6	C10	H20	119.642
C7	C3	H13	119.549	C7	C11	C8	119.410
C7	C11	H21	120.295	C8	C4	H14	119.549
C8	C11	H21	120.295	C9	C5	H15	119.549
C9	C12	C10	119.410	C9	C12	H22	120.295
C10	C6	H16	119.549	C10	C12	H22	120.295
C11	C7	H17	120.074	C11	C8	H18	120.074
C12	C9	H19	120.074	C12	C10	H20	120.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	0.021
3	C	0.013
4	C	0.013
5	C	0.013
6	C	0.013
7	C	0.044
8	C	0.044
9	C	0.044
10	C	0.044
11	C	0.033
12	C	0.033
13	H	-0.039
14	H	-0.039
15	H	-0.039
16	H	-0.039
17	H	-0.030
18	H	-0.030
19	H	-0.030
20	H	-0.030
21	H	-0.031
22	H	-0.031

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	-74.338	0.000	0.000
y	0.000	-63.959	0.000
z	0.000	0.000	-62.287

Traceless
	x	y	z
x	-11.215	0.000	0.000
y	0.000	4.354	0.000
z	0.000	0.000	6.861

Polar
3z²-r²	13.722
x²-y²	-10.379
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	8.469	0.000	0.000
y	0.000	18.703	0.000
z	0.000	0.000	29.351

<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: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)