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All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-189.877520
Energy at 298.15K-189.887880
Nuclear repulsion energy132.222637
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/6-311G*
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 3647 3388 0.00      
2 Ag 3127 2905 0.00      
3 Ag 1793 1666 0.00      
4 Ag 1560 1449 0.00      
5 Ag 1482 1377 0.00      
6 Ag 1182 1098 0.00      
7 Ag 1133 1053 0.00      
8 Ag 911 846 0.00      
9 Ag 481 447 0.00      
10 Au 3728 3463 0.00      
11 Au 3186 2960 85.00      
12 Au 1475 1371 1.85      
13 Au 1126 1046 0.23      
14 Au 779 723 0.14      
15 Au 273 254 121.78      
16 Au 152 141 0.98      
17 Bg 3728 3464 0.00      
18 Bg 3158 2934 0.00      
19 Bg 1445 1343 0.00      
20 Bg 1372 1275 0.00      
21 Bg 989 919 0.00      
22 Bg 301 280 0.00      
23 Bu 3645 3387 1.28      
24 Bu 3132 2910 95.89      
25 Bu 1791 1664 71.57      
26 Bu 1576 1464 2.26      
27 Bu 1397 1298 26.79      
28 Bu 1151 1069 15.32      
29 Bu 956 888 460.33      
30 Bu 287 267 21.20      

Unscaled Zero Point Vibrational Energy (zpe) 25480.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 23674.2 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 CID/6-311G*
ABC
0.88691 0.12581 0.11908

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.397 0.654 0.000
C2 -0.397 -0.654 0.000
N3 -0.397 1.873 0.000
N4 0.397 -1.873 0.000
H5 0.994 -1.901 0.810
H6 0.994 -1.901 -0.810
H7 -0.994 1.901 0.810
H8 -0.994 1.901 -0.810
H9 -1.051 -0.676 -0.873
H10 -1.051 -0.676 0.873
H11 1.051 0.676 -0.873
H12 1.051 0.676 0.873

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10 H11 H12
C11.53031.45512.52702.74562.74562.03602.03602.15192.15191.09131.0913
C21.53032.52701.45512.03602.03602.74562.74561.09131.09132.15192.1519
N31.45512.52703.82944.10284.10281.00611.00612.77302.77302.07212.0721
N42.52701.45513.82941.00611.00614.10284.10282.07212.07212.77302.7730
H52.74562.03604.10281.00611.61934.29004.58542.91802.38473.07852.5786
H62.74562.03604.10281.00611.61934.58544.29002.38472.91802.57863.0785
H72.03602.74561.00614.10284.29004.58541.61933.07852.57862.91802.3847
H82.03602.74561.00614.10284.58544.29001.61932.57863.07852.38472.9180
H92.15191.09132.77302.07212.91802.38473.07852.57861.74652.50033.0498
H102.15191.09132.77302.07212.38472.91802.57863.07851.74653.04982.5003
H111.09132.15192.07212.77303.07852.57862.91802.38472.50033.04981.7465
H121.09132.15192.07212.77302.57863.07852.38472.91803.04982.50031.7465

picture of Ethylenediamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 115.628 C1 C2 H9 109.190
C1 C2 H10 109.190 C1 N3 H7 110.301
C1 N3 H8 110.301 C2 C1 N3 115.628
C2 C1 H11 109.190 C2 C1 H12 109.190
C2 N4 H5 110.301 C2 N4 H6 110.301
N3 C1 H11 108.069 N3 C1 H12 108.069
N4 C2 H9 108.069 N4 C2 H10 108.069
H5 N4 H6 107.176 H7 N3 H8 107.176
H9 C2 H10 106.291 H11 C1 H12 106.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability