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All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-35.533755
Energy at 298.15K-35.543974
HF Energy-34.969121
Nuclear repulsion energy77.277133
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 MP2/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3499 3322 0.00      
2 Ag 3085 2929 0.00      
3 Ag 1705 1618 0.00      
4 Ag 1509 1432 0.00      
5 Ag 1427 1355 0.00      
6 Ag 1136 1078 0.00      
7 Ag 1101 1045 0.00      
8 Ag 897 852 0.00      
9 Ag 457 434 0.00      
10 Au 3602 3420 0.02      
11 Au 3165 3005 86.01      
12 Au 1416 1344 2.32      
13 Au 1090 1034 1.94      
14 Au 757 719 0.29      
15 Au 263 250 147.16      
16 Au 153 146 0.00      
17 Bg 3603 3420 0.00      
18 Bg 3138 2979 0.00      
19 Bg 1391 1320 0.00      
20 Bg 1319 1252 0.00      
21 Bg 946 899 0.00      
22 Bg 300 285 0.00      
23 Bu 3498 3321 0.97      
24 Bu 3091 2934 92.35      
25 Bu 1703 1617 46.18      
26 Bu 1520 1444 2.57      
27 Bu 1338 1270 30.37      
28 Bu 1094 1039 7.24      
29 Bu 941 893 378.67      
30 Bu 270 256 23.29      

Unscaled Zero Point Vibrational Energy (zpe) 24705.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23455.7 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 MP2/CEP-31G*
ABC
0.85238 0.12229 0.11559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.407 0.661 0.000
C2 -0.407 -0.661 0.000
N3 -0.407 1.905 0.000
N4 0.407 -1.905 0.000
H5 1.028 -1.890 0.817
H6 1.028 -1.890 -0.817
H7 -1.028 1.890 0.817
H8 -1.028 1.890 -0.817
H9 -1.063 -0.690 -0.891
H10 -1.063 -0.690 0.891
H11 1.063 0.690 -0.891
H12 1.063 0.690 0.891

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10 H11 H12
C11.55221.48622.56592.74952.74952.05802.05802.18632.18631.10701.1070
C21.55222.56591.48622.05802.05802.74952.74951.10701.10702.18632.1863
N31.48622.56593.89574.13824.13821.02671.02672.82102.82102.10492.1049
N42.56591.48623.89571.02671.02674.13824.13822.10492.10492.82102.8210
H52.74952.05804.13821.02671.63484.30224.60232.95472.41203.09412.5809
H62.74952.05804.13821.02671.63484.60234.30222.41202.95472.58093.0941
H72.05802.74951.02674.13824.30224.60231.63483.09412.58092.95472.4120
H82.05802.74951.02674.13824.60234.30221.63482.58093.09412.41202.9547
H92.18631.10702.82102.10492.95472.41203.09412.58091.78142.53543.0986
H102.18631.10702.82102.10492.41202.95472.58093.09411.78143.09862.5354
H111.10702.18632.10492.82103.09412.58092.95472.41202.53543.09861.7814
H121.10702.18632.10492.82102.58093.09412.41202.95473.09862.53541.7814

picture of Ethylenediamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 115.221 C1 C2 H9 109.459
C1 C2 H10 109.459 C1 N3 H7 108.581
C1 N3 H8 108.581 C2 C1 N3 115.221
C2 C1 H11 109.459 C2 C1 H12 109.459
C2 N4 H5 108.581 C2 N4 H6 108.581
N3 C1 H11 107.626 N3 C1 H12 107.626
N4 C2 H9 107.626 N4 C2 H10 107.626
H5 N4 H6 105.522 H7 N3 H8 105.522
H9 C2 H10 107.137 H11 C1 H12 107.137
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability