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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-188.573357
Energy at 298.15K-188.583637
Nuclear repulsion energy134.021673
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 MP2/3-21G*
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 3440 3272 1.23      
2 A 3164 3010 1.52      
3 A 3124 2972 11.95      
4 A 3050 2901 76.14      
5 A 1624 1545 1.72      
6 A 1592 1514 0.02      
7 A 1568 1491 1.09      
8 A 1516 1442 0.02      
9 A 1281 1218 19.79      
10 A 1168 1111 3.64      
11 A 1075 1022 0.07      
12 A 960 913 58.54      
13 A 666 634 113.86      
14 A 329 313 9.75      
15 A 311 296 0.16      
16 A 161 153 1.43      
17 B 3460 3292 0.33      
18 B 3164 3010 43.94      
19 B 3123 2971 57.97      
20 B 3035 2887 6.03      
21 B 1617 1539 9.46      
22 B 1586 1509 16.00      
23 B 1500 1427 1.73      
24 B 1477 1405 0.03      
25 B 1188 1130 2.81      
26 B 1152 1096 33.23      
27 B 981 933 3.16      
28 B 778 740 36.03      
29 B 481 457 2.99      
30 B 229 218 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 24398.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 23209.9 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 MP2/3-21G*
ABC
0.46736 0.17992 0.14682

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.166 0.724 -0.711
N2 0.166 -0.724 -0.711
C3 0.166 1.460 0.553
C4 -0.166 -1.460 0.553
H5 -1.169 0.778 -0.908
H6 1.169 -0.778 -0.908
H7 -0.112 2.507 0.400
H8 -0.331 1.093 1.463
H9 1.249 1.407 0.701
H10 0.112 -2.507 0.400
H11 0.331 -1.093 1.463
H12 -1.249 -1.407 0.701

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.48501.49992.52301.02392.01942.10142.21102.11243.42752.87632.7759
N21.48502.52301.49992.01941.02393.42752.87632.77592.10142.21102.1124
C31.49992.52302.93892.09372.85511.09421.09981.09393.97042.71563.2006
C42.52301.49992.93892.85512.09373.97042.71563.20061.09421.09981.0939
H51.02392.01942.09372.85512.80922.41172.53482.97193.76113.37272.7152
H62.01941.02392.85512.09372.80923.76113.37272.71522.41172.53482.9719
H72.10143.42751.09423.97042.41173.76111.78261.77575.01913.78014.0869
H82.21102.87631.09982.71562.53483.37271.78261.78143.78012.28432.7703
H92.11242.77591.09393.20062.97192.71521.77571.78144.08692.77033.7625
H103.42752.10143.97041.09423.76112.41175.01913.78014.08691.78261.7757
H112.87632.21102.71561.09983.37272.53483.78012.28432.77031.78261.7814
H122.77592.11243.20061.09392.71522.97194.08692.77033.76251.77571.7814

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 115.400 N1 N2 H6 105.733
N1 C3 H7 107.171 N1 C3 H8 115.680
N1 C3 H9 108.032 N2 N1 C3 115.400
N2 N1 H5 105.733 N2 C4 H10 107.171
N2 C4 H11 115.680 N2 C4 H12 108.032
C3 N1 H5 110.698 C4 N2 H6 110.698
H7 C3 H8 108.679 H7 C3 H9 108.485
H8 C3 H9 108.597 H10 C4 H11 108.679
H10 C4 H12 108.485 H11 C4 H12 108.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability