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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: QCISD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-111.597323
Energy at 298.15K-111.602762
HF Energy-111.199786
Nuclear repulsion energy41.240129
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 QCISD/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 A 3567 3455 0.99      
2 A 3471 3363 3.59      
3 A 1682 1630 9.48      
4 A 1345 1303 5.51      
5 A 1120 1085 13.12      
6 A 860 833 42.21      
7 A 415 402 39.27      
8 B 3570 3458 1.51      
9 B 3460 3352 8.61      
10 B 1668 1616 12.05      
11 B 1306 1265 6.93      
12 B 1027 995 106.16      

Unscaled Zero Point Vibrational Energy (zpe) 11746.1 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 11378.5 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 QCISD/aug-cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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