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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-188.734938
Energy at 298.15K 
HF Energy-188.099408
Nuclear repulsion energy117.611600
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=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 3700 3458 1.33      
2 A 3586 3351 1.54      
3 A 3243 3031 0.13      
4 A 1790 1673 0.01      
5 A 1681 1571 26.84      
6 A 1365 1276 0.73      
7 A 1315 1229 0.04      
8 A 1065 995 1.41      
9 A 955 893 61.07      
10 A 860 804 142.59      
11 A 562 525 0.91      
12 A 325 304 0.00      
13 A 255 238 19.73      
14 B 3700 3457 3.07      
15 B 3585 3350 0.76      
16 B 3244 3031 45.37      
17 B 1691 1580 48.13      
18 B 1425 1331 9.22      
19 B 1219 1139 68.48      
20 B 1152 1076 0.35      
21 B 816 763 371.14      
22 B 762 712 74.69      
23 B 347 324 40.75      
24 B 253 237 96.45      

Unscaled Zero Point Vibrational Energy (zpe) 19447.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18172.1 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 MP2=FULL/6-31G**
ABC
1.42948 0.13279 0.12346

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.592 0.036
C2 -0.316 -0.592 0.036
N3 -0.316 1.849 -0.112
N4 0.316 -1.849 -0.112
H5 1.399 0.634 0.035
H6 -1.399 -0.634 0.035
H7 -1.322 1.763 -0.062
H8 1.322 -1.763 -0.062
H9 -0.018 2.503 0.600
H10 0.018 -2.503 0.600

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34111.41492.44561.08402.10722.01622.56312.02083.1600
C21.34112.44561.41492.10721.08402.56312.01623.16002.0208
N31.41492.44563.75232.10662.71321.01193.96701.01194.4231
N42.44561.41493.75232.71322.10663.96701.01194.42311.0119
H51.08402.10722.10662.71323.07112.94782.40032.41263.4736
H62.10721.08402.71322.10663.07112.40032.94783.47362.4126
H72.01622.56311.01193.96702.94782.40034.40821.63954.5209
H82.56312.01623.96701.01192.40032.94784.40824.52091.6395
H92.02083.16001.01194.42312.41263.47361.63954.52095.0064
H103.16002.02084.42311.01193.47362.41264.52091.63955.0064

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.068 C1 C2 H6 120.293
C1 N3 H7 111.282 C1 N3 H9 111.680
C2 C1 N3 125.068 C2 C1 H5 120.293
C2 N4 H8 111.282 C2 N4 H10 111.680
N3 C1 H5 114.270 N4 C2 H6 114.270
H7 N3 H9 108.215 H8 N4 H10 108.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability