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All results from a given calculation for B4H10 (Tetraborane(10))

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-104.870914
Energy at 298.15K-104.882070
HF Energy-104.468739
Nuclear repulsion energy104.309656
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 CISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2737 2533 117.07      
2 A1 2719 2516 31.15      
3 A1 2630 2434 49.31      
4 A1 2302 2130 20.42      
5 A1 1615 1494 14.62      
6 A1 1212 1121 12.21      
7 A1 1062 983 2.03      
8 A1 889 822 0.20      
9 A1 828 766 0.78      
10 A1 705 653 0.12      
11 A1 576 533 0.00      
12 A1 235 217 6.61      
13 A2 2332 2157 0.00      
14 A2 1511 1398 0.00      
15 A2 1135 1050 0.00      
16 A2 1070 990 0.00      
17 A2 951 880 0.00      
18 A2 692 641 0.00      
19 A2 420 389 0.00      
20 B1 2726 2522 34.55      
21 B1 2293 2122 18.57      
22 B1 1577 1459 59.61      
23 B1 1159 1073 9.85      
24 B1 1070 990 57.72      
25 B1 953 882 12.72      
26 B1 797 737 0.25      
27 B1 592 548 27.00      
28 B2 2720 2517 76.57      
29 B2 2626 2430 83.47      
30 B2 2324 2150 150.17      
31 B2 1361 1259 0.81      
32 B2 1193 1104 46.98      
33 B2 979 906 17.97      
34 B2 899 832 48.81      
35 B2 472 436 12.64      
36 B2 357 331 1.56      

Unscaled Zero Point Vibrational Energy (zpe) 24858.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 23001.4 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 CISD/6-311G*
ABC
0.36913 0.20754 0.18700

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 -0.863 0.000 -0.465
B2 0.863 0.000 -0.465
B3 0.000 1.405 0.395
B4 0.000 -1.405 0.395
H5 -1.367 0.000 -1.536
H6 1.367 0.000 -1.536
H7 -1.329 0.917 0.255
H8 -1.329 -0.917 0.255
H9 1.329 -0.917 0.255
H10 1.329 0.917 0.255
H11 0.000 1.430 1.588
H12 0.000 2.429 -0.211
H13 0.000 -1.430 1.588
H14 0.000 -2.429 -0.211

Atom - Atom Distances (Å)
  B1 B2 B3 B4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
B11.72681.85961.85961.18382.47431.25521.25522.48272.48272.64672.59022.64672.5902
B21.72681.85961.85962.47431.18382.48272.48271.25521.25522.64672.59022.64672.5902
B31.85961.85962.80972.75172.75171.42222.67832.67831.42221.19361.18943.07553.8811
B41.85961.85962.80972.75172.75172.67831.42221.42222.67833.07553.88111.19361.1894
H51.18382.47432.75172.75172.73402.01302.01303.36403.36403.69803.08633.69803.0863
H62.47431.18382.75172.75172.73403.36403.36402.01302.01303.69803.08633.69803.0863
H71.25522.48271.42222.67832.01303.36401.83313.22802.65701.95042.06613.00763.6295
H81.25522.48272.67831.42222.01303.36401.83312.65703.22803.00763.62951.95042.0661
H92.48271.25522.67831.42223.36402.01303.22802.65701.83313.00763.62951.95042.0661
H102.48271.25521.42222.67833.36402.01302.65703.22801.83311.95042.06613.00763.6295
H112.64672.64671.19363.07553.69803.69801.95043.00763.00761.95042.05742.85954.2571
H122.59022.59021.18943.88113.08633.08632.06613.62953.62952.06612.05744.25714.8575
H132.64672.64673.07551.19363.69803.69803.00761.95041.95043.00762.85954.25712.0574
H142.59022.59023.88111.18943.08633.08633.62952.06612.06613.62954.25714.85752.0574

picture of Tetraborane(10) state 1 conformation 1
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