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All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-189.809504
Energy at 298.15K-189.819891
HF Energy-189.266047
Nuclear repulsion energy132.086108
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 CID/6-31G*
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 3609 3334 0.00      
2 Ag 3144 2904 0.00      
3 Ag 1773 1637 0.00      
4 Ag 1580 1460 0.00      
5 Ag 1494 1380 0.00      
6 Ag 1186 1095 0.00      
7 Ag 1140 1053 0.00      
8 Ag 912 843 0.00      
9 Ag 484 447 0.00      
10 Au 3696 3414 0.20      
11 Au 3204 2959 75.94      
12 Au 1470 1358 1.52      
13 Au 1124 1038 0.39      
14 Au 790 730 0.23      
15 Au 283 262 131.71      
16 Au 156 144 0.27      
17 Bg 3697 3415 0.00      
18 Bg 3177 2935 0.00      
19 Bg 1444 1334 0.00      
20 Bg 1376 1271 0.00      
21 Bg 991 916 0.00      
22 Bg 316 292 0.00      
23 Bu 3607 3332 0.18      
24 Bu 3149 2909 84.78      
25 Bu 1771 1636 59.40      
26 Bu 1596 1474 0.86      
27 Bu 1403 1296 28.59      
28 Bu 1154 1066 12.04      
29 Bu 955 882 445.97      
30 Bu 290 268 21.36      

Unscaled Zero Point Vibrational Energy (zpe) 25484.5 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 23540.0 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 CID/6-31G*
ABC
0.88302 0.12583 0.11905

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.398 0.653 0.000
C2 -0.398 -0.653 0.000
N3 -0.398 1.874 0.000
N4 0.398 -1.874 0.000
H5 1.003 -1.894 0.810
H6 1.003 -1.894 -0.810
H7 -1.003 1.894 0.810
H8 -1.003 1.894 -0.810
H9 -1.052 -0.676 -0.874
H10 -1.052 -0.676 0.874
H11 1.052 0.676 -0.874
H12 1.052 0.676 0.874

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10 H11 H12
C11.52891.45712.52652.74052.74052.03972.03972.15272.15271.09231.0923
C21.52892.52651.45712.03972.03972.74052.74051.09231.09232.15272.1527
N31.45712.52653.83094.10074.10071.01181.01182.77422.77422.07372.0737
N42.52651.45713.83091.01181.01184.10074.10072.07372.07372.77422.7742
H52.74052.03974.10071.01181.62074.28684.58292.92332.39013.07372.5718
H62.74052.03974.10071.01181.62074.58294.28682.39012.92332.57183.0737
H72.03972.74051.01184.10074.28684.58291.62073.07372.57182.92332.3901
H82.03972.74051.01184.10074.58294.28681.62072.57183.07372.39012.9233
H92.15271.09232.77422.07372.92332.39013.07372.57181.74822.50213.0523
H102.15271.09232.77422.07372.39012.92332.57183.07371.74823.05232.5021
H111.09232.15272.07372.77423.07372.57182.92332.39012.50213.05231.7482
H121.09232.15272.07372.77422.57183.07372.39012.92333.05232.50211.7482

picture of Ethylenediamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 115.563 C1 C2 H9 109.287
C1 C2 H10 109.287 C1 N3 H7 110.097
C1 N3 H8 110.097 C2 C1 N3 115.563
C2 C1 H11 109.287 C2 C1 H12 109.287
C2 N4 H5 110.097 C2 N4 H6 110.097
N3 C1 H11 108.001 N3 C1 H12 108.001
N4 C2 H9 108.001 N4 C2 H10 108.001
H5 N4 H6 106.424 H7 N3 H8 106.424
H9 C2 H10 106.301 H11 C1 H12 106.301
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability