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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-189.566966
Energy at 298.15K-189.577229
Nuclear repulsion energy133.450145
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/SDD
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 3534 3411 0.00      
2 A 3141 3032 3.40      
3 A 3091 2984 18.14      
4 A 2991 2888 123.36      
5 A 1560 1506 2.59      
6 A 1550 1496 1.30      
7 A 1528 1475 0.13      
8 A 1484 1432 0.03      
9 A 1263 1220 15.42      
10 A 1155 1115 1.69      
11 A 1119 1080 0.15      
12 A 933 900 44.17      
13 A 678 654 166.61      
14 A 338 326 10.20      
15 A 292 281 1.51      
16 A 184 178 0.19      
17 B 3549 3426 0.15      
18 B 3141 3032 67.67      
19 B 3090 2983 86.76      
20 B 2979 2876 11.54      
21 B 1553 1499 12.86      
22 B 1524 1471 16.64      
23 B 1477 1426 0.49      
24 B 1471 1420 0.96      
25 B 1174 1133 5.11      
26 B 1144 1104 22.31      
27 B 999 964 0.51      
28 B 720 695 43.82      
29 B 497 480 3.75      
30 B 219 211 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 24188.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 23348.7 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/SDD
ABC
0.47531 0.17512 0.14375

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.715 -0.695
N2 0.158 -0.715 -0.695
C3 0.158 1.491 0.550
C4 -0.158 -1.491 0.550
H5 -1.133 0.821 -0.990
H6 1.133 -0.821 -0.990
H7 -0.118 2.542 0.357
H8 -0.370 1.146 1.463
H9 1.246 1.443 0.730
H10 0.118 -2.542 0.357
H11 0.370 -1.146 1.463
H12 -1.246 -1.443 0.730

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.46531.50062.53351.02402.02862.10822.21062.12853.43402.89852.8055
N21.46532.53351.50062.02861.02403.43402.89852.80552.10822.21062.1285
C31.50062.53352.99952.11902.94451.10321.11011.10314.03822.79933.2579
C42.53351.50062.99952.94452.11904.03822.79933.25791.10321.11011.1031
H51.02402.02862.11902.94452.79832.41022.59003.00083.83273.48572.8459
H62.02861.02402.94452.11902.79833.83273.48572.84592.41022.59003.0008
H72.10823.43401.10324.03822.41023.83271.79861.79035.08943.88134.1583
H82.21062.89851.11012.79932.59003.48571.79861.79893.88132.40922.8299
H92.12852.80551.10313.25793.00082.84591.79031.79894.15832.82993.8125
H103.43402.10824.03821.10323.83272.41025.08943.88134.15831.79861.7903
H112.89852.21062.79931.11013.48572.59003.88132.40922.82991.79861.7989
H122.80552.12853.25791.10312.84593.00084.15832.82993.81251.79031.7989

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 117.342 N1 N2 H6 107.843
N1 C3 H7 107.135 N1 C3 H8 114.901
N1 C3 H9 108.712 N2 N1 C3 117.342
N2 N1 H5 107.843 N2 C4 H10 107.135
N2 C4 H11 114.901 N2 C4 H12 108.712
C3 N1 H5 112.780 C4 N2 H6 112.780
H7 C3 H8 108.706 H7 C3 H9 108.471
H8 C3 H9 108.747 H10 C4 H11 108.706
H10 C4 H12 108.471 H11 C4 H12 108.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability