CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-463.339066
Energy at 298.15K	-463.349225
Nuclear repulsion energy	598.142598

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3093	0.00
2	A	3196	3081	0.00
3	A	3178	3064	0.00
4	A	1650	1591	0.00
5	A	1543	1487	0.00
6	A	1306	1259	0.00
7	A	1212	1169	0.00
8	A	1055	1017	0.00
9	A	1016	979	0.00
10	A	983	948	0.00
11	A	858	827	0.00
12	A	755	728	0.00
13	A	421	406	0.00
14	A	313	302	0.00
15	A	65	63	0.00
16	B₁	3207	3092	32.04
17	B₁	3192	3078	26.32
18	B₁	3177	3063	7.36
19	B₁	1651	1592	15.27
20	B₁	1520	1465	26.64
21	B₁	1204	1161	0.30
22	B₁	1068	1030	3.65
23	B₁	1023	986	8.09
24	B₁	1010	974	0.01
25	B₁	983	948	0.62
26	B₁	858	827	0.35
27	B₁	622	600	7.32
28	B₁	415	400	0.37
29	B₂	3201	3086	46.01
30	B₂	3185	3071	6.36
31	B₂	1616	1558	3.18
32	B₂	1465	1412	6.36
33	B₂	1367	1318	0.52
34	B₂	1308	1261	1.66
35	B₂	1185	1142	0.01
36	B₂	1103	1064	8.68
37	B₂	1001	966	0.01
38	B₂	939	906	1.01
39	B₂	793	765	8.31
40	B₂	709	684	10.93
41	B₂	638	615	0.05
42	B₂	557	537	3.00
43	B₂	269	259	0.02
44	B₂	126	122	0.13
45	B₃	3198	3083	8.69
46	B₃	3182	3068	0.03
47	B₃	1631	1573	0.16
48	B₃	1492	1439	0.99
49	B₃	1356	1308	0.06
50	B₃	1344	1296	0.01
51	B₃	1184	1142	0.00
52	B₃	1108	1068	0.84
53	B₃	1002	966	0.06
54	B₃	923	890	2.05
55	B₃	751	724	93.08
56	B₃	712	686	51.89
57	B₃	627	604	0.00
58	B₃	501	483	7.82
59	B₃	367	354	0.35
60	B₃	94	91	0.89

Unscaled Zero Point Vibrational Energy (zpe) 39810.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 38385.5 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/6-31+G**

A	B	C
0.09520	0.01813	0.01583

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

Geometric Data calculated at B3LYP/6-31+G**

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	-0.416	1.132	1.466
C4	0.416	-1.132	1.466
C5	-0.416	-1.132	-1.466
C6	0.416	1.132	-1.466
C7	-0.416	1.133	2.862
C8	0.416	-1.133	2.862
C9	-0.416	-1.133	-2.862
C10	0.416	1.133	-2.862
C11	0.000	0.000	3.567
C12	0.000	0.000	-3.567
H13	-0.765	2.010	0.930
H14	0.765	-2.010	0.930
H15	-0.765	-2.010	-0.930
H16	0.765	2.010	-0.930
H17	-0.749	2.016	3.400
H18	0.749	-2.016	3.400
H19	-0.749	-2.016	-3.400
H20	0.749	2.016	-3.400
H21	0.000	0.000	4.653
H22	0.000	0.000	-4.653

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		1.4873	1.4063	1.4063	2.5178	2.5178	2.4383	2.4383	3.8025	3.8025	2.8232	4.3105	2.1585	2.1585	2.7248	2.7248	3.4178	3.4178	4.6683	4.6683	3.9093	5.3966
C2	1.4873		2.5178	2.5178	1.4063	1.4063	3.8025	3.8025	2.4383	2.4383	4.3105	2.8232	2.7248	2.7248	2.1585	2.1585	4.6683	4.6683	3.4178	3.4178	5.3966	3.9093
C3	1.4063	2.5178		2.4128	3.7052	3.0486	1.3959	2.7880	4.8856	4.4078	2.4223	5.1758	1.0861	3.3994	3.9666	2.8120	2.1517	3.8743	5.8053	5.0811	3.4073	6.2371
C4	1.4063	2.5178	2.4128		3.0486	3.7052	2.7880	1.3959	4.4078	4.8856	2.4223	5.1758	3.3994	1.0861	2.8120	3.9666	3.8743	2.1517	5.0811	5.8053	3.4073	6.2371
C5	2.5178	1.4063	3.7052	3.0486		2.4128	4.8856	4.4078	1.3959	2.7880	5.1758	2.4223	3.9666	2.8120	1.0861	3.3994	5.8053	5.0811	2.1517	3.8743	6.2371	3.4073
C6	2.5178	1.4063	3.0486	3.7052	2.4128		4.4078	4.8856	2.7880	1.3959	5.1758	2.4223	2.8120	3.9666	3.3994	1.0861	5.0811	5.8053	3.8743	2.1517	6.2371	3.4073
C7	2.4383	3.8025	1.3959	2.7880	4.8856	4.4078		2.4139	6.1567	5.7846	1.3976	6.5414	2.1507	3.8738	4.9374	4.0672	1.0864	3.4008	7.0172	6.4302	2.1595	7.6115
C8	2.4383	3.8025	2.7880	1.3959	4.4078	4.8856	2.4139		5.7846	6.1567	1.3976	6.5414	3.8738	2.1507	4.0672	4.9374	3.4008	1.0864	6.4302	7.0172	2.1595	7.6115
C9	3.8025	2.4383	4.8856	4.4078	1.3959	2.7880	6.1567	5.7846		2.4139	6.5414	1.3976	4.9374	4.0672	2.1507	3.8738	7.0172	6.4302	1.0864	3.4008	7.6115	2.1595
C10	3.8025	2.4383	4.4078	4.8856	2.7880	1.3959	5.7846	6.1567	2.4139		6.5414	1.3976	4.0672	4.9374	3.8738	2.1507	6.4302	7.0172	3.4008	1.0864	7.6115	2.1595
C11	2.8232	4.3105	2.4223	2.4223	5.1758	5.1758	1.3976	1.3976	6.5414	6.5414		7.1337	3.4028	3.4028	4.9843	4.9843	2.1577	2.1577	7.2909	7.2909	1.0861	8.2198
C12	4.3105	2.8232	5.1758	5.1758	2.4223	2.4223	6.5414	6.5414	1.3976	1.3976	7.1337		4.9843	4.9843	3.4028	3.4028	7.2909	7.2909	2.1577	2.1577	8.2198	1.0861
H13	2.1585	2.7248	1.0861	3.3994	3.9666	2.8120	2.1507	3.8738	4.9374	4.0672	3.4028	4.9843		4.3009	4.4285	2.4086	2.4699	4.9602	5.9120	4.5866	4.2997	5.9825
H14	2.1585	2.7248	3.3994	1.0861	2.8120	3.9666	3.8738	2.1507	4.0672	4.9374	3.4028	4.9843	4.3009		2.4086	4.4285	4.9602	2.4699	4.5866	5.9120	4.2997	5.9825
H15	2.7248	2.1585	3.9666	2.8120	1.0861	3.3994	4.9374	4.0672	2.1507	3.8738	4.9843	3.4028	4.4285	2.4086		4.3009	5.9120	4.5866	2.4699	4.9602	5.9825	4.2997
H16	2.7248	2.1585	2.8120	3.9666	3.3994	1.0861	4.0672	4.9374	3.8738	2.1507	4.9843	3.4028	2.4086	4.4285	4.3009		4.5866	5.9120	4.9602	2.4699	5.9825	4.2997
H17	3.4178	4.6683	2.1517	3.8743	5.8053	5.0811	1.0864	3.4008	7.0172	6.4302	2.1577	7.2909	2.4699	4.9602	5.9120	4.5866		4.3024	7.9051	6.9623	2.4897	8.3349
H18	3.4178	4.6683	3.8743	2.1517	5.0811	5.8053	3.4008	1.0864	6.4302	7.0172	2.1577	7.2909	4.9602	2.4699	4.5866	5.9120	4.3024		6.9623	7.9051	2.4897	8.3349
H19	4.6683	3.4178	5.8053	5.0811	2.1517	3.8743	7.0172	6.4302	1.0864	3.4008	7.2909	2.1577	5.9120	4.5866	2.4699	4.9602	7.9051	6.9623		4.3024	8.3349	2.4897
H20	4.6683	3.4178	5.0811	5.8053	3.8743	2.1517	6.4302	7.0172	3.4008	1.0864	7.2909	2.1577	4.5866	5.9120	4.9602	2.4699	6.9623	7.9051	4.3024		8.3349	2.4897
H21	3.9093	5.3966	3.4073	3.4073	6.2371	6.2371	2.1595	2.1595	7.6115	7.6115	1.0861	8.2198	4.2997	4.2997	5.9825	5.9825	2.4897	2.4897	8.3349	8.3349		9.3059
H22	5.3966	3.9093	6.2371	6.2371	3.4073	3.4073	7.6115	7.6115	2.1595	2.1595	8.2198	1.0861	5.9825	5.9825	4.2997	4.2997	8.3349	8.3349	2.4897	2.4897	9.3059

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.925	C1	C2	C6	120.925
C1	C3	C7	120.948	C1	C3	H13	119.447
C1	C4	C8	120.948	C1	C4	H14	119.447
C2	C1	C3	120.925	C2	C1	C4	120.925
C2	C5	C9	120.948	C2	C5	H15	119.447
C2	C6	C10	120.948	C2	C6	H16	119.447
C3	C1	C4	118.151	C3	C7	C11	120.253
C3	C7	H17	119.662	C4	C8	C11	120.253
C4	C8	H18	119.662	C5	C2	C6	118.151
C5	C9	C12	120.253	C5	C9	H19	119.662
C6	C10	C12	120.253	C6	C10	H20	119.662
C7	C3	H13	119.589	C7	C11	C8	119.448
C7	C11	H21	120.276	C8	C4	H14	119.589
C8	C11	H21	120.276	C9	C5	H15	119.589
C9	C12	C10	119.448	C9	C12	H22	120.276
C10	C6	H16	119.589	C10	C12	H22	120.276
C11	C7	H17	120.083	C11	C8	H18	120.083
C12	C9	H19	120.083	C12	C10	H20	120.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.452
2	C	0.452
3	C	-0.179
4	C	-0.179
5	C	-0.179
6	C	-0.179
7	C	-0.312
8	C	-0.312
9	C	-0.312
10	C	-0.312
11	C	-0.085
12	C	-0.085
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.125
18	H	0.125
19	H	0.125
20	H	0.125
21	H	0.124
22	H	0.124

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	-76.036	0.000	0.000
y	0.000	-64.542	0.000
z	0.000	0.000	-63.012

Traceless
	x	y	z
x	-12.258	0.000	0.000
y	0.000	4.982	0.000
z	0.000	0.000	7.277

Polar
3z²-r²	14.553
x²-y²	-11.494
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	12.400	0.000	0.000
y	0.000	20.133	0.000
z	0.000	0.000	30.625

<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/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)