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

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-189.833409
Energy at 298.15K-189.843900
Nuclear repulsion energy136.848331
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 3543 3338 0.11      
2 A 3200 3015 1.81      
3 A 3158 2976 14.86      
4 A 3075 2898 81.13      
5 A 1588 1496 2.52      
6 A 1579 1487 0.05      
7 A 1554 1464 0.00      
8 A 1503 1416 0.03      
9 A 1303 1228 17.64      
10 A 1187 1119 0.69      
11 A 1168 1100 0.41      
12 A 968 912 30.72      
13 A 769 725 142.87      
14 A 348 328 9.67      
15 A 337 317 0.13      
16 A 190 179 1.04      
17 B 3561 3355 1.38      
18 B 3200 3015 42.72      
19 B 3157 2974 58.09      
20 B 3061 2884 6.86      
21 B 1579 1488 11.65      
22 B 1548 1459 14.45      
23 B 1495 1409 0.88      
24 B 1483 1398 0.17      
25 B 1206 1137 2.61      
26 B 1172 1105 26.28      
27 B 1054 993 0.19      
28 B 823 775 38.17      
29 B 517 488 2.44      
30 B 240 226 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 24783.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 23351.2 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
0.49205 0.18769 0.15386

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)
N1 -0.158 0.696 -0.689
N2 0.158 -0.696 -0.689
C3 0.158 1.431 0.533
C4 -0.158 -1.431 0.533
H5 -1.155 0.758 -0.886
H6 1.155 -0.758 -0.886
H7 -0.112 2.477 0.369
H8 -0.350 1.082 1.443
H9 1.238 1.383 0.702
H10 0.112 -2.477 0.369
H11 0.350 -1.082 1.443
H12 -1.238 -1.383 0.702

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42791.46102.45341.01801.96972.07232.17522.08783.35612.82242.7252
N21.42792.45341.46101.96971.01803.35612.82242.72522.07232.17522.0878
C31.46102.45342.87942.04742.79291.09291.09881.09373.91192.67943.1461
C42.45341.46102.87942.79292.04743.91192.67943.14611.09291.09881.0937
H51.01801.96972.04742.79292.76382.37042.48522.93953.69443.32792.6677
H61.96971.01802.79292.04742.76383.69443.32792.66772.37042.48522.9395
H72.07233.35611.09293.91192.37043.69441.77661.76884.95943.74624.0352
H82.17522.82241.09882.67942.48523.32791.77661.77743.74622.27442.7228
H92.08782.72521.09373.14612.93952.66771.76881.77744.03522.72283.7124
H103.35612.07233.91191.09293.69442.37044.95943.74624.03521.77661.7688
H112.82242.17522.67941.09883.32792.48523.74622.27442.72281.77661.7774
H122.72522.08783.14611.09372.66772.93954.03522.72283.71241.76881.7774

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 116.252 N1 N2 H6 106.061
N1 C3 H7 107.593 N1 C3 H8 115.637
N1 C3 H9 108.763 N2 N1 C3 116.252
N2 N1 H5 106.061 N2 C4 H10 107.593
N2 C4 H11 115.637 N2 C4 H12 108.763
C3 N1 H5 110.071 C4 N2 H6 110.071
H7 C3 H8 108.302 H7 C3 H9 107.986
H8 C3 H9 108.325 H10 C4 H11 108.302
H10 C4 H12 107.986 H11 C4 H12 108.325
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability