CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-73.713551
Energy at 298.15K	-73.723801
Nuclear repulsion energy	293.696439

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3101	0.00
2	A	3164	3083	0.00
3	A	3140	3060	0.00
4	A	1631	1589	0.00
5	A	1530	1491	0.00
6	A	1298	1265	0.00
7	A	1220	1189	0.00
8	A	1040	1014	0.00
9	A	1009	983	0.00
10	A	994	969	0.00
11	A	882	859	0.00
12	A	744	725	0.00
13	A	420	409	0.00
14	A	312	304	0.00
15	A	61	59	0.00
16	B₁	3180	3099	59.99
17	B₁	3159	3078	56.95
18	B₁	3139	3059	10.36
19	B₁	1629	1587	15.45
20	B₁	1505	1466	39.17
21	B₁	1209	1179	0.30
22	B₁	1055	1028	3.62
23	B₁	1019	993	5.16
24	B₁	994	969	1.38
25	B₁	986	961	1.72
26	B₁	882	860	0.59
27	B₁	621	605	7.28
28	B₁	418	407	0.26
29	B₂	3172	3091	93.39
30	B₂	3150	3070	12.17
31	B₂	1594	1553	5.10
32	B₂	1449	1412	8.72
33	B₂	1365	1330	1.11
34	B₂	1306	1273	2.55
35	B₂	1191	1161	0.01
36	B₂	1093	1065	8.52
37	B₂	1012	986	0.07
38	B₂	953	929	1.32
39	B₂	801	780	12.66
40	B₂	705	687	5.56
41	B₂	636	620	0.00
42	B₂	558	543	2.07
43	B₂	266	259	0.01
44	B₂	133	130	0.10
45	B₃	3167	3086	14.44
46	B₃	3146	3066	0.02
47	B₃	1610	1568	0.15
48	B₃	1476	1439	1.37
49	B₃	1358	1323	0.10
50	B₃	1333	1299	0.02
51	B₃	1190	1160	0.00
52	B₃	1101	1073	0.43
53	B₃	1013	987	0.16
54	B₃	938	914	3.73
55	B₃	766	746	165.68
56	B₃	702	684	13.67
57	B₃	623	608	0.02
58	B₃	492	480	6.29
59	B₃	374	364	0.25
60	B₃	94	92	0.90

Unscaled Zero Point Vibrational Energy (zpe) 39591.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 38582.3 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/CEP-121G

A	B	C
0.09320	0.01780	0.01542

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.751
C2	0.000	0.000	-0.751
C3	-0.374	1.161	1.483
C4	0.374	-1.161	1.483
C5	-0.374	-1.161	-1.483
C6	0.374	1.161	-1.483
C7	-0.375	1.162	2.895
C8	0.375	-1.162	2.895
C9	-0.375	-1.162	-2.895
C10	0.375	1.162	-2.895
C11	0.000	0.000	3.609
C12	0.000	0.000	-3.609
H13	-0.692	2.054	0.948
H14	0.692	-2.054	0.948
H15	-0.692	-2.054	-0.948
H16	0.692	2.054	-0.948
H17	-0.674	2.060	3.432
H18	0.674	-2.060	3.432
H19	-0.674	-2.060	-3.432
H20	0.674	2.060	-3.432
H21	0.000	0.000	4.697
H22	0.000	0.000	-4.697

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		1.5021	1.4228	1.4228	2.5454	2.5454	2.4673	2.4673	3.8452	3.8452	2.8579	4.3600	2.1760	2.1760	2.7538	2.7538	3.4476	3.4476	4.7114	4.7114	3.9459	5.4480
C2	1.5021		2.5454	2.5454	1.4228	1.4228	3.8452	3.8452	2.4673	2.4673	4.3600	2.8579	2.7538	2.7538	2.1760	2.1760	4.7114	4.7114	3.4476	3.4476	5.4480	3.9459
C3	1.4228	2.5454		2.4403	3.7672	3.0585	1.4123	2.8201	4.9563	4.4415	2.4513	5.2360	1.0876	3.4290	4.0434	2.8002	2.1673	3.9083	5.8844	5.1051	3.4379	6.2991
C4	1.4228	2.5454	2.4403		3.0585	3.7672	2.8201	1.4123	4.4415	4.9563	2.4513	5.2360	3.4290	1.0876	2.8002	4.0434	3.9083	2.1673	5.1051	5.8844	3.4379	6.2991
C5	2.5454	1.4228	3.7672	3.0585		2.4403	4.9563	4.4415	1.4123	2.8201	5.2360	2.4513	4.0434	2.8002	1.0876	3.4290	5.8844	5.1051	2.1673	3.9083	6.2991	3.4379
C6	2.5454	1.4228	3.0585	3.7672	2.4403		4.4415	4.9563	2.8201	1.4123	5.2360	2.4513	2.8002	4.0434	3.4290	1.0876	5.1051	5.8844	3.9083	2.1673	6.2991	3.4379
C7	2.4673	3.8452	1.4123	2.8201	4.9563	4.4415		2.4417	6.2392	5.8386	1.4142	6.6177	2.1648	3.9074	5.0211	4.0871	1.0883	3.4305	7.1067	6.4762	2.1765	7.6896
C8	2.4673	3.8452	2.8201	1.4123	4.4415	4.9563	2.4417		5.8386	6.2392	1.4142	6.6177	3.9074	2.1648	4.0871	5.0211	3.4305	1.0883	6.4762	7.1067	2.1765	7.6896
C9	3.8452	2.4673	4.9563	4.4415	1.4123	2.8201	6.2392	5.8386		2.4417	6.6177	1.4142	5.0211	4.0871	2.1648	3.9074	7.1067	6.4762	1.0883	3.4305	7.6896	2.1765
C10	3.8452	2.4673	4.4415	4.9563	2.8201	1.4123	5.8386	6.2392	2.4417		6.6177	1.4142	4.0871	5.0211	3.9074	2.1648	6.4762	7.1067	3.4305	1.0883	7.6896	2.1765
C11	2.8579	4.3600	2.4513	2.4513	5.2360	5.2360	1.4142	1.4142	6.6177	6.6177		7.2180	3.4316	3.4316	5.0462	5.0462	2.1746	2.1746	7.3672	7.3672	1.0879	8.3059
C12	4.3600	2.8579	5.2360	5.2360	2.4513	2.4513	6.6177	6.6177	1.4142	1.4142	7.2180		5.0462	5.0462	3.4316	3.4316	7.3672	7.3672	2.1746	2.1746	8.3059	1.0879
H13	2.1760	2.7538	1.0876	3.4290	4.0434	2.8002	2.1648	3.9074	5.0211	4.0871	3.4316	5.0462		4.3341	4.5241	2.3474	2.4841	4.9957	6.0093	4.5883	4.3300	6.0468
H14	2.1760	2.7538	3.4290	1.0876	2.8002	4.0434	3.9074	2.1648	4.0871	5.0211	3.4316	5.0462	4.3341		2.3474	4.5241	4.9957	2.4841	4.5883	6.0093	4.3300	6.0468
H15	2.7538	2.1760	4.0434	2.8002	1.0876	3.4290	5.0211	4.0871	2.1648	3.9074	5.0462	3.4316	4.5241	2.3474		4.3341	6.0093	4.5883	2.4841	4.9957	6.0468	4.3300
H16	2.7538	2.1760	2.8002	4.0434	3.4290	1.0876	4.0871	5.0211	3.9074	2.1648	5.0462	3.4316	2.3474	4.5241	4.3341		4.5883	6.0093	4.9957	2.4841	6.0468	4.3300
H17	3.4476	4.7114	2.1673	3.9083	5.8844	5.1051	1.0883	3.4305	7.1067	6.4762	2.1746	7.3672	2.4841	4.9957	6.0093	4.5883		4.3347	8.0060	6.9953	2.5094	8.4131
H18	3.4476	4.7114	3.9083	2.1673	5.1051	5.8844	3.4305	1.0883	6.4762	7.1067	2.1746	7.3672	4.9957	2.4841	4.5883	6.0093	4.3347		6.9953	8.0060	2.5094	8.4131
H19	4.7114	3.4476	5.8844	5.1051	2.1673	3.9083	7.1067	6.4762	1.0883	3.4305	7.3672	2.1746	6.0093	4.5883	2.4841	4.9957	8.0060	6.9953		4.3347	8.4131	2.5094
H20	4.7114	3.4476	5.1051	5.8844	3.9083	2.1673	6.4762	7.1067	3.4305	1.0883	7.3672	2.1746	4.5883	6.0093	4.9957	2.4841	6.9953	8.0060	4.3347		8.4131	2.5094
H21	3.9459	5.4480	3.4379	3.4379	6.2991	6.2991	2.1765	2.1765	7.6896	7.6896	1.0879	8.3059	4.3300	4.3300	6.0468	6.0468	2.5094	2.5094	8.4131	8.4131		9.3939
H22	5.4480	3.9459	6.2991	6.2991	3.4379	3.4379	7.6896	7.6896	2.1765	2.1765	8.3059	1.0879	6.0468	6.0468	4.3300	4.3300	8.4131	8.4131	2.5094	2.5094	9.3939

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.955	C1	C2	C6	120.955
C1	C3	C7	120.984	C1	C3	H13	119.579
C1	C4	C8	120.984	C1	C4	H14	119.579
C2	C1	C3	120.955	C2	C1	C4	120.955
C2	C5	C9	120.984	C2	C5	H15	119.579
C2	C6	C10	120.984	C2	C6	H16	119.579
C3	C1	C4	118.091	C3	C7	C11	120.286
C3	C7	H17	119.601	C4	C8	C11	120.286
C4	C8	H18	119.601	C5	C2	C6	118.091
C5	C9	C12	120.286	C5	C9	H19	119.601
C6	C10	C12	120.286	C6	C10	H20	119.601
C7	C3	H13	119.412	C7	C11	C8	119.370
C7	C11	H21	120.315	C8	C4	H14	119.412
C8	C11	H21	120.315	C9	C5	H15	119.412
C9	C12	C10	119.370	C9	C12	H22	120.315
C10	C6	H16	119.412	C10	C12	H22	120.315
C11	C7	H17	120.112	C11	C8	H18	120.112
C12	C9	H19	120.112	C12	C10	H20	120.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.137
2	C	0.137
3	C	-0.253
4	C	-0.253
5	C	-0.253
6	C	-0.253
7	C	-0.147
8	C	-0.147
9	C	-0.147
10	C	-0.147
11	C	-0.165
12	C	-0.165
13	H	0.190
14	H	0.190
15	H	0.190
16	H	0.190
17	H	0.149
18	H	0.149
19	H	0.149
20	H	0.149
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	-76.204	0.000	0.000
y	0.000	-63.522	0.000
z	0.000	0.000	-62.080

Traceless
	x	y	z
x	-13.403	0.000	0.000
y	0.000	5.620	0.000
z	0.000	0.000	7.783

Polar
3z²-r²	15.566
x²-y²	-12.682
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	9.567	0.000	0.000
y	0.000	19.553	0.000
z	0.000	0.000	30.141

<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/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)