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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-188.752083
Energy at 298.15K 
HF Energy-188.105432
Nuclear repulsion energy116.813649
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 MP3/cc-pVDZ
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 3632 3443 0.57      
2 A 3541 3356 1.15      
3 A 3201 3034 0.01      
4 A 1803 1709 0.02      
5 A 1656 1569 22.65      
6 A 1344 1274 0.74      
7 A 1310 1242 0.12      
8 A 1066 1011 2.21      
9 A 953 903 75.58      
10 A 898 852 73.84      
11 A 557 528 0.42      
12 A 313 297 0.30      
13 A 256 243 14.73      
14 B 3631 3442 0.76      
15 B 3539 3355 0.11      
16 B 3201 3034 46.13      
17 B 1665 1578 35.49      
18 B 1408 1334 11.33      
19 B 1204 1141 67.67      
20 B 1149 1089 0.27      
21 B 864 819 359.75      
22 B 784 743 42.17      
23 B 340 322 35.58      
24 B 256 243 84.59      

Unscaled Zero Point Vibrational Energy (zpe) 19284.8 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 18280.1 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 MP3/cc-pVDZ
ABC
1.40626 0.13104 0.12190

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.595 0.025
C2 -0.316 -0.595 0.025
N3 -0.316 1.865 -0.113
N4 0.316 -1.865 -0.113
H5 1.414 0.635 0.022
H6 -1.414 -0.635 0.022
H7 -1.327 1.763 -0.020
H8 1.327 -1.763 -0.020
H9 -0.016 2.488 0.639
H10 0.016 -2.488 0.639

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34741.42602.46421.09802.12272.01692.56582.01813.1580
C21.34742.46421.42602.12271.09802.56582.01693.15802.0181
N31.42602.46423.78422.12692.73431.02053.98441.02104.4307
N42.46421.42603.78422.73432.12693.98441.02054.43071.0210
H51.09802.12272.12692.73433.09962.96412.40022.42033.4769
H62.12271.09802.73432.12693.09962.40022.96413.47692.4203
H72.01692.56581.02053.98442.96412.40024.41361.63654.5069
H82.56582.01693.98441.02052.40022.96414.41364.50691.6365
H92.01813.15801.02104.43072.42033.47691.63654.50694.9766
H103.15802.01814.43071.02103.47692.42034.50691.63654.9766

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.344 C1 C2 H6 120.115
C1 N3 H7 109.949 C1 N3 H9 110.018
C2 C1 N3 125.344 C2 C1 H5 120.115
C2 N4 H8 109.949 C2 N4 H10 110.018
N3 C1 H5 114.218 N4 C2 H6 114.218
H7 N3 H9 106.571 H8 N4 H10 106.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability