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All results from a given calculation for CH3NHNHCH3 (dimethyl hydrazine)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-188.580253
Energy at 298.15K-188.590534
Nuclear repulsion energy134.052070
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/3-21G*
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 3441 3262 1.21      
2 A 3164 3000 1.53      
3 A 3125 2962 11.87      
4 A 3050 2891 76.18      
5 A 1624 1539 1.72      
6 A 1592 1509 0.02      
7 A 1568 1486 1.10      
8 A 1516 1437 0.02      
9 A 1281 1214 19.70      
10 A 1168 1107 3.65      
11 A 1076 1020 0.07      
12 A 960 910 58.33      
13 A 666 631 114.65      
14 A 329 312 9.84      
15 A 311 295 0.14      
16 A 161 153 1.41      
17 B 3461 3281 0.31      
18 B 3164 3000 43.79      
19 B 3124 2961 57.86      
20 B 3035 2877 6.05      
21 B 1617 1533 9.51      
22 B 1586 1504 16.04      
23 B 1500 1422 1.71      
24 B 1477 1400 0.02      
25 B 1188 1126 2.82      
26 B 1152 1092 33.12      
27 B 982 931 3.10      
28 B 777 737 36.17      
29 B 481 456 3.02      
30 B 229 217 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 24402.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 23133.3 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 MP2=FULL/3-21G*
ABC
0.46761 0.18000 0.14689

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.166 0.723 -0.710
N2 0.166 -0.723 -0.710
C3 0.166 1.460 0.553
C4 -0.166 -1.460 0.553
H5 -1.169 0.779 -0.909
H6 1.169 -0.779 -0.909
H7 -0.112 2.507 0.399
H8 -0.331 1.093 1.463
H9 1.248 1.407 0.702
H10 0.112 -2.507 0.399
H11 0.331 -1.093 1.463
H12 -1.248 -1.407 0.702

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.48451.49942.52231.02372.01932.10112.21052.11203.42672.87572.7752
N21.48452.52231.49942.01931.02373.42672.87572.77522.10112.21052.1120
C31.49942.52232.93822.09352.85551.09411.09961.09383.96972.71533.1997
C42.52231.49942.93822.85552.09353.96972.71533.19971.09411.09961.0938
H51.02372.01932.09352.85552.80882.41132.53502.97163.76123.37352.7160
H62.01931.02372.85552.09352.80883.76123.37352.71602.41132.53502.9716
H72.10113.42671.09413.96972.41133.76121.78231.77545.01843.77984.0861
H82.21052.87571.09962.71532.53503.37351.78231.78113.77982.28472.7695
H92.11202.77521.09383.19972.97162.71601.77541.78114.08612.76953.7613
H103.42672.10113.96971.09413.76122.41135.01843.77984.08611.78231.7754
H112.87572.21052.71531.09963.37352.53503.77982.28472.76951.78231.7811
H122.77522.11203.19971.09382.71602.97164.08612.76953.76131.77541.7811

picture of dimethyl hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 115.410 N1 N2 H6 105.770
N1 C3 H7 107.184 N1 C3 H8 115.681
N1 C3 H9 108.041 N2 N1 C3 115.410
N2 N1 H5 105.770 N2 C4 H10 107.184
N2 C4 H11 115.681 N2 C4 H12 108.041
C3 N1 H5 110.727 C4 N2 H6 110.727
H7 C3 H8 108.671 H7 C3 H9 108.477
H8 C3 H9 108.589 H10 C4 H11 108.671
H10 C4 H12 108.477 H11 C4 H12 108.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability