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All results from a given calculation for BH3CO (Borane carbonyl)

using model chemistry: B2PLYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-139.848188
Energy at 298.15K 
HF Energy-139.704325
Nuclear repulsion energy56.057690
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 B2PLYP/aug-cc-pVDZ
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 2474 2474 1.36 292.34 0.00 0.00
2 A1 2151 2151 399.82 103.26 0.28 0.44
3 A1 1091 1091 7.74 23.43 0.31 0.48
4 A1 723 723 30.66 5.43 0.06 0.12
5 E 2549 2549 51.07 110.04 0.75 0.86
5 E 2549 2549 51.07 110.36 0.75 0.86
6 E 1121 1121 0.04 10.78 0.75 0.86
6 E 1121 1121 0.04 10.80 0.75 0.86
7 E 821 821 2.25 0.87 0.75 0.86
7 E 821 821 2.25 0.87 0.75 0.86
8 E 301 301 6.21 0.55 0.75 0.86
8 E 301 301 6.21 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8010.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8010.9 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 B2PLYP/aug-cc-pVDZ
ABC
4.02310 0.28577 0.28577

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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