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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-188.749180
Energy at 298.15K-188.756533
HF Energy-188.059342
Nuclear repulsion energy121.163362
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 MP4/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 A1 3178 3072        
2 A1 3035 2935        
3 A1 1566 1514        
4 A1 1461 1412        
5 A1 1391 1345        
6 A1 1083 1047        
7 A1 878 849        
8 A1 373 361        
9 A2 3123 3020        
10 A2 1476 1427        
11 A2 1066 1031        
12 A2 458 443        
13 A2 52 51        
14 B1 3119 3016        
15 B1 1498 1448        
16 B1 928 897        
17 B1 217 210        
18 B2 3176 3071        
19 B2 3035 2934        
20 B2 1453 1405        
21 B2 1372 1326        
22 B2 1169 1130        
23 B2 965 933        
24 B2 610 590        

Unscaled Zero Point Vibrational Energy (zpe) 18340.3 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 17733.3 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 MP4/cc-pVDZ
ABC
0.52926 0.22416 0.16764

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 -0.795
N2 0.000 -0.631 -0.795
C3 0.000 1.354 0.510
C4 0.000 -1.354 0.510
H5 0.000 2.432 0.288
H6 0.000 -2.432 0.288
H7 -0.898 1.102 1.108
H8 0.898 1.102 1.108
H9 0.898 -1.102 1.108
H10 -0.898 -1.102 1.108

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26201.49112.37492.10123.24862.15552.15552.72552.7255
N21.26202.37491.49113.24862.10122.72552.72552.15552.1555
C31.49112.37492.70741.10103.79231.10751.10752.68232.6823
C42.37491.49112.70743.79231.10102.68232.68231.10751.1075
H52.10123.24861.10103.79234.86411.80191.80193.73763.7376
H63.24862.10123.79231.10104.86413.73763.73761.80191.8019
H72.15552.72551.10752.68231.80193.73761.79542.84312.2044
H82.15552.72551.10752.68231.80193.73761.79542.20442.8431
H92.72552.15552.68231.10753.73761.80192.84312.20441.7954
H102.72552.15552.68231.10753.73761.80192.20442.84311.7954

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 118.991 N1 C3 H5 107.354
N1 C3 H7 111.231 N1 C3 H8 111.231
N2 N1 C3 118.991 N2 C4 H6 107.354
N2 C4 H9 111.231 N2 C4 H10 111.231
H5 C3 H7 109.349 H5 C3 H8 109.349
H6 C4 H9 109.349 H6 C4 H10 109.349
H7 C3 H8 108.302 H9 C4 H10 108.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability