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All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-132.307858
Energy at 298.15K-132.309869
HF Energy-131.861221
Nuclear repulsion energy59.065476
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 CCD/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3629 3419 18.23      
2 A' 3539 3335 74.73      
3 A' 2273 2142 92.10      
4 A' 1698 1600 35.20      
5 A' 1077 1015 13.47      
6 A' 719 677 238.59      
7 A' 496 467 99.72      
8 A' 339 320 15.63      
9 A" 3732 3516 34.49      
10 A" 1238 1166 0.10      
11 A" 623 587 54.52      
12 A" 315 297 2.91      

Unscaled Zero Point Vibrational Energy (zpe) 9838.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 9271.2 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 CCD/6-31+G**
ABC
10.12078 0.30699 0.30082

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is Cs

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