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All results from a given calculation for C14H14 (Bibenzyl)

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-541.399342
Energy at 298.15K-541.413559
HF Energy-541.399342
Nuclear repulsion energy799.632554
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 PBEPBE/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3125 3087 15.08      
2 A 3113 3076 7.97      
3 A 3105 3067 10.61      
4 A 3095 3058 0.14      
5 A 3085 3048 14.13      
6 A 3004 2967 17.28      
7 A 2966 2930 38.92      
8 A 1603 1584 2.05      
9 A 1582 1563 0.38      
10 A 1484 1466 8.58      
11 A 1443 1426 1.51      
12 A 1434 1416 3.52      
13 A 1347 1330 0.23      
14 A 1318 1302 0.64      
15 A 1280 1265 0.49      
16 A 1209 1195 0.98      
17 A 1176 1162 1.08      
18 A 1167 1153 1.59      
19 A 1146 1132 0.01      
20 A 1080 1067 4.59      
21 A 1029 1016 2.62      
22 A 994 982 0.02      
23 A 984 972 0.08      
24 A 959 947 0.09      
25 A 943 932 0.01      
26 A 923 912 0.43      
27 A 892 881 0.31      
28 A 829 819 0.06      
29 A 759 750 3.51      
30 A 735 726 2.47      
31 A 694 686 10.17      
32 A 615 608 0.03      
33 A 531 525 2.56      
34 A 471 465 0.59      
35 A 401 396 0.00      
36 A 354 350 0.14      
37 A 218 216 0.37      
38 A 115 114 0.04      
39 A 42 42 0.00      
40 A 33 32 0.00      
41 B 3125 3087 14.44      
42 B 3113 3076 50.67      
43 B 3105 3067 2.54      
44 B 3095 3058 5.71      
45 B 3085 3048 2.69      
46 B 3015 2979 26.10      
47 B 2962 2926 13.97      
48 B 1602 1583 8.28      
49 B 1583 1564 0.92      
50 B 1485 1467 12.08      
51 B 1442 1425 7.86      
52 B 1430 1413 8.97      
53 B 1347 1331 0.51      
54 B 1322 1306 5.16      
55 B 1312 1296 0.25      
56 B 1191 1177 2.01      
57 B 1167 1153 0.28      
58 B 1146 1132 0.01      
59 B 1131 1118 1.64      
60 B 1065 1052 9.57      
61 B 1028 1015 5.06      
62 B 994 982 0.26      
63 B 960 948 0.55      
64 B 944 932 0.33      
65 B 927 915 5.04      
66 B 875 865 0.50      
67 B 829 819 0.01      
68 B 766 756 5.22      
69 B 744 735 32.31      
70 B 693 685 72.20      
71 B 616 609 0.15      
72 B 570 563 15.39      
73 B 498 492 12.20      
74 B 400 396 0.02      
75 B 348 344 0.03      
76 B 315 311 0.32      
77 B 120 119 1.06      
78 B 37 36 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 50833.8 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 50218.7 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 PBEPBE/Def2TZVPP
ABC
0.04420 0.01451 0.01270

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.828 -1.724 -1.493
C2 1.828 1.724 -1.493
C3 1.621 0.845 -0.426
C4 0.708 3.475 -0.263
C5 -1.373 -3.043 -1.415
C6 1.373 3.043 -1.415
C7 -1.621 -0.845 -0.426
C8 -0.708 -3.475 -0.263
C9 -0.956 -1.265 0.734
C10 0.956 1.265 0.734
C11 0.503 2.592 0.799
C12 -0.503 -2.592 0.799
C13 -0.708 -0.315 1.884
C14 0.708 0.315 1.884
H15 -2.349 -1.377 -2.386
H16 2.349 1.377 -2.386
H17 -1.537 -3.731 -2.245
H18 1.537 3.731 -2.245
H19 -1.977 0.184 -0.497
H20 1.977 -0.184 -0.497
H21 0.353 4.504 -0.190
H22 -0.353 -4.504 -0.190
H23 -0.010 2.940 1.698
H24 0.010 -2.940 1.698
H25 1.457 -0.490 1.865
H26 -1.457 0.490 1.865
H27 -0.842 -0.854 2.834
H28 0.842 0.854 2.834

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28
C15.02674.43115.91401.39695.74271.39802.41462.43574.65315.41502.78623.82734.69021.09095.27962.16256.45402.15814.22406.72653.40565.93723.87884.85734.04014.52245.7015
C25.02671.39802.41465.74271.39694.43115.91404.65312.43572.78625.41504.69023.82735.27961.09096.45402.16254.22402.15813.40566.72653.87885.93724.04014.85735.70154.5224
C34.43111.39802.78835.00502.42273.65514.90983.52681.40192.40904.22193.47952.54044.95382.15785.84953.41233.65811.09153.87935.70603.40104.62982.65763.85334.42553.3521
C45.91402.41462.78836.93761.39834.90987.09195.12132.43711.39656.27684.58013.82066.11533.40587.80302.16344.25293.87981.09108.04882.15646.74444.56224.25705.54424.0592
C51.39695.74275.00506.93766.67592.42271.39832.82035.34796.33812.42154.33255.14672.16105.85951.09067.41873.40914.49787.83752.16236.88093.40865.02814.82214.80906.1766
C65.74271.39692.42271.39836.67595.00506.93765.34792.82032.42156.33815.14674.33255.85952.16107.41871.09064.49783.40912.16237.83753.40866.88094.82215.02816.17664.8090
C71.39804.43113.65514.90982.42275.00502.78831.40193.52684.22192.40902.54043.47952.15784.95383.41235.84951.09153.65815.70603.87934.62983.40103.85332.65763.35214.4255
C82.41465.91404.90987.09191.39836.93762.78832.43715.12136.27681.39653.82064.58013.40586.11532.16347.80303.87984.25298.04881.09106.74442.15644.25704.56224.05925.5442
C92.43574.65313.52685.12132.82035.34791.40192.43713.17144.12431.40371.51232.56673.41945.25813.91096.32872.15853.35955.98713.42164.41692.16132.77512.14742.14253.4837
C104.65312.43571.40192.43715.34792.82033.52685.12133.17141.40374.12432.56671.51235.25813.41946.32873.91093.35952.15853.42165.98712.16134.41692.14742.77513.48372.1425
C115.41502.78622.40901.39656.33812.42154.22196.27684.12431.40375.28063.33072.53075.83453.87717.30823.41093.69143.40012.15777.21521.09265.62653.39803.06494.22242.6971
C122.78625.41504.22196.27682.42156.33812.40901.39651.40374.12435.28062.53073.33073.87715.83453.41097.30823.40013.69147.21522.15775.62651.09263.06493.39802.69714.2224
C133.82734.69023.47954.58014.33255.14672.54043.82061.51232.56673.33072.53071.54964.69715.51825.42306.20172.74423.59125.35224.68773.33432.72842.17181.09971.10052.1617
C144.69023.82732.54043.82065.14674.33253.47954.58012.56671.51232.53073.33071.54965.51824.69716.20175.42303.59122.74424.68775.35222.72843.33431.09972.17182.16171.1005
H151.09095.27964.95386.11532.16105.85952.15783.40583.41945.25815.83453.87714.69715.51825.44682.49376.42032.47944.86906.83484.31076.38754.96975.77504.72915.45876.5132
H165.27961.09092.15783.40585.85952.16104.95386.11535.25813.41943.87715.83455.51824.69715.44686.42032.49374.86902.47944.31076.83484.96976.38754.72915.77506.51325.4587
H172.16256.45405.84957.80301.09067.41873.41232.16343.91096.32877.30823.41095.42306.20172.49376.42038.07044.31035.28968.69512.49457.89864.30946.02995.89265.87837.2447
H186.45402.16253.41232.16347.41871.09065.84957.80306.32873.91093.41097.30826.20175.42306.42032.49378.07045.28964.31032.49458.69514.30947.89865.89266.02997.24475.8783
H192.15814.22403.65814.25293.40914.49781.09153.87982.15853.35953.69143.40012.74423.59122.47944.86904.31035.28963.97064.91714.97084.03514.30524.22202.43853.66924.4152
H204.22402.15811.09153.87984.49783.40913.65814.25293.35952.15853.40013.69143.59122.74424.86902.47945.28964.31033.97064.97084.91714.30524.03512.43854.22204.41523.6692
H216.72653.40563.87931.09107.83752.16235.70608.04885.98713.42162.15777.21525.35224.68776.83484.31078.69512.49454.91714.97089.03492.47837.68755.51214.85866.26764.7646
H223.40566.72655.70608.04882.16237.83753.87931.09103.42165.98717.21522.15774.68775.35224.31076.83482.49458.69514.97084.91719.03497.68752.47834.85865.51214.76466.2676
H235.93723.87883.40102.15646.88093.40864.62986.74444.41692.16131.09265.62653.33432.72846.38754.96977.89864.30944.03514.30522.47837.68755.88083.73512.84984.04752.5236
H243.87885.93724.62986.74443.40866.88093.40102.15642.16134.41695.62651.09262.72843.33434.96976.38754.30947.89864.30524.03517.68752.47835.88082.84983.73512.52364.0475
H254.85734.04012.65764.56225.02814.82213.85334.25702.77512.14743.39803.06492.17181.09975.77504.72916.02995.89264.22202.43855.51214.85863.73512.84983.07402.52131.7675
H264.04014.85733.85334.25704.82215.02812.65764.56222.14742.77513.06493.39801.09972.17184.72915.77505.89266.02992.43854.22204.85865.51212.84983.73513.07401.76752.5213
H274.52245.70154.42555.54424.80906.17663.35214.05922.14253.48374.22242.69711.10052.16175.45876.51325.87837.24473.66924.41526.26764.76464.04752.52362.52131.76752.3998
H285.70154.52243.35214.05926.17664.80904.42555.54423.48372.14252.69714.22242.16171.10056.51325.45877.24475.87834.41523.66924.76466.26762.52364.04751.76752.52132.3998

picture of Bibenzyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 C8 119.498 C1 C5 H17 120.271
C1 C7 C9 120.903 C1 C7 H19 119.697
C2 C3 C10 120.903 C2 C3 H20 119.697
C2 C6 C4 119.498 C2 C6 H18 120.271
C3 C2 C6 120.187 C3 C2 H16 119.712
C3 C10 C11 118.331 C3 C10 C14 121.278
C4 C6 H18 120.231 C4 C11 C10 120.995
C4 C11 H23 119.574 C5 C1 C7 120.187
C5 C1 H15 120.100 C5 C8 C12 120.085
C5 C8 H22 120.093 C6 C2 H16 120.100
C6 C4 C11 120.085 C6 C4 H21 120.093
C7 C1 H15 119.712 C7 C9 C12 118.331
C7 C9 C13 121.278 C8 C5 H17 120.231
C8 C12 C9 120.995 C8 C12 H24 119.574
C9 C7 H19 119.400 C9 C12 H24 119.430
C9 C13 C14 113.908 C9 C13 H26 109.587
C9 C13 H27 109.155 C10 C3 H20 119.400
C10 C11 H23 119.430 C10 C14 C13 113.908
C10 C14 H25 109.587 C10 C14 H28 109.155
C11 C4 H21 119.820 C11 C10 C14 120.383
C12 C8 H22 119.820 C12 C9 C13 120.383
C13 C14 H25 108.938 C13 C14 H28 108.113
C14 C13 H26 108.938 C14 C13 H27 108.113
H25 C14 H28 106.898 H26 C13 H27 106.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.113      
2 C -0.113      
3 C -0.126      
4 C -0.118      
5 C -0.114      
6 C -0.114      
7 C -0.126      
8 C -0.118      
9 C 0.062      
10 C 0.062      
11 C -0.169      
12 C -0.169      
13 C -0.072      
14 C -0.072      
15 H 0.108      
16 H 0.108      
17 H 0.109      
18 H 0.109      
19 H 0.097      
20 H 0.097      
21 H 0.108      
22 H 0.108      
23 H 0.094      
24 H 0.094      
25 H 0.065      
26 H 0.065      
27 H 0.069      
28 H 0.069      


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 0.329 0.329
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -87.360 -4.003 0.000
y -4.003 -79.168 0.000
z 0.000 0.000 -77.883
Traceless
 xyz
x -8.834 -4.003 0.000
y -4.003 3.454 0.000
z 0.000 0.000 5.381
Polar
3z2-r210.761
x2-y2-8.192
xy-4.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 17.494 0.227 0.000
y 0.227 28.660 0.000
z 0.000 0.000 24.750


<r2> (average value of r2) Å2
<r2> 853.822
(<r2>)1/2 29.220