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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-189.117052
Energy at 298.15K 
HF Energy-188.904924
Nuclear repulsion energy117.324929
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 B2PLYP=FULL/6-31+G**
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 3660 3481 2.65      
2 A 3554 3379 0.86      
3 A 3196 3039 0.07      
4 A 1761 1675 0.39      
5 A 1667 1586 26.80      
6 A 1348 1282 0.63      
7 A 1288 1225 0.03      
8 A 1040 989 0.18      
9 A 932 886 81.87      
10 A 797 758 171.68      
11 A 554 527 2.42      
12 A 319 304 2.95      
13 A 244 232 20.16      
14 B 3660 3480 9.39      
15 B 3552 3378 4.56      
16 B 3199 3042 48.22      
17 B 1676 1594 67.14      
18 B 1403 1335 7.39      
19 B 1182 1124 126.38      
20 B 1132 1076 1.88      
21 B 798 759 118.06      
22 B 737 701 280.90      
23 B 338 322 31.47      
24 B 245 233 112.98      

Unscaled Zero Point Vibrational Energy (zpe) 19140.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18202.8 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 B2PLYP=FULL/6-31+G**
ABC
1.43530 0.13194 0.12263

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.593 0.041
C2 -0.315 -0.593 0.041
N3 -0.315 1.852 -0.109
N4 0.315 -1.852 -0.109
H5 1.400 0.640 0.041
H6 -1.400 -0.640 0.041
H7 -1.326 1.794 -0.086
H8 1.326 -1.794 -0.086
H9 0.000 2.537 0.567
H10 -0.000 -2.537 0.567

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34231.41652.44961.08622.11192.03772.59522.03863.1890
C21.34232.44961.41652.11191.08622.59522.03773.18902.0386
N31.41652.44963.75812.10612.72211.01273.99891.01264.4521
N42.44961.41653.75812.72212.10613.99891.01274.45211.0126
H51.08622.11192.10612.72213.07872.96322.43832.41583.5111
H62.11191.08622.72212.10613.07872.43832.96323.51112.4158
H72.03772.59521.01273.99892.96322.43834.46191.65424.5761
H82.59522.03773.99891.01272.43832.96324.46194.57611.6542
H92.03863.18901.01264.45212.41583.51111.65424.57615.0734
H103.18902.03864.45211.01263.51112.41584.57611.65425.0734

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.207 C1 C2 H6 120.472
C1 N3 H7 112.980 C1 N3 H9 113.063
C2 C1 N3 125.207 C2 C1 H5 120.472
C2 N4 H8 112.980 C2 N4 H10 113.063
N3 C1 H5 113.948 N4 C2 H6 113.948
H7 N3 H9 109.521 H8 N4 H10 109.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability