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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-188.735250
Energy at 298.15K 
HF Energy-188.079116
Nuclear repulsion energy116.921001
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 CCSD(T)=FULL/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 A 3564 3460        
2 A 3465 3364        
3 A 3159 3067        
4 A 1777 1725        
5 A 1694 1644        
6 A 1357 1317        
7 A 1308 1270        
8 A 1063 1032        
9 A 931 904        
10 A 891 865        
11 A 554 538        
12 A 309 300        
13 A 251 244        
14 B 3564 3459        
15 B 3464 3363        
16 B 3159 3067        
17 B 1705 1655        
18 B 1422 1380        
19 B 1198 1163        
20 B 1156 1122        
21 B 848 823        
22 B 757 734        
23 B 337 327        
24 B 247 240        

Unscaled Zero Point Vibrational Energy (zpe) 19089.4 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 18530.1 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 CCSD(T)=FULL/6-31G*
ABC
1.40739 0.13144 0.12222

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.593 0.033
C2 -0.317 -0.593 0.033
N3 -0.317 1.860 -0.113
N4 0.317 -1.860 -0.113
H5 1.409 0.641 0.030
H6 -1.409 -0.641 0.030
H7 -1.332 1.766 -0.059
H8 1.332 -1.766 -0.059
H9 -0.026 2.506 0.622
H10 0.026 -2.506 0.622

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34491.42472.45751.09292.12172.02622.56992.03053.1676
C21.34492.45751.42472.12171.09292.56992.02623.16762.0305
N31.42472.45753.77402.11822.73281.02103.98421.02104.4407
N42.45751.42473.77402.73282.11823.98421.02104.44071.0210
H51.09292.12172.11822.73283.09572.96462.40992.42613.4878
H62.12171.09292.73282.11823.09572.40992.96463.48782.4261
H72.02622.56991.02103.98422.96462.40994.42461.64874.5340
H82.56992.02623.98421.02102.40992.96464.42464.53401.6487
H92.03053.16761.02104.44072.42613.48781.64874.53405.0118
H103.16762.03054.44071.02103.48782.42614.53401.64875.0118

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.056 C1 C2 H6 120.653
C1 N3 H7 110.811 C1 N3 H9 111.170
C2 C1 N3 125.056 C2 C1 H5 120.653
C2 N4 H8 110.811 C2 N4 H10 111.170
N3 C1 H5 113.920 N4 C2 H6 113.920
H7 N3 H9 107.688 H8 N4 H10 107.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability