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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-189.879147
Energy at 298.15K-189.889594
Nuclear repulsion energy136.215112
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 MP4/6-31G*
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 3486 3328        
2 A 3143 3001        
3 A 3102 2962        
4 A 3025 2889        
5 A 1575 1503        
6 A 1563 1493        
7 A 1534 1464        
8 A 1485 1418        
9 A 1290 1231        
10 A 1168 1115        
11 A 1144 1092        
12 A 958 915        
13 A 761 726        
14 A 345 330        
15 A 332 317        
16 A 185 176        
17 B 3504 3346        
18 B 3143 3001        
19 B 3101 2961        
20 B 3010 2874        
21 B 1558 1487        
22 B 1529 1460        
23 B 1480 1414        
24 B 1467 1400        
25 B 1190 1137        
26 B 1157 1105        
27 B 1034 987        
28 B 830 793        
29 B 512 489        
30 B 236 225        

Unscaled Zero Point Vibrational Energy (zpe) 24422.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 23318.6 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 MP4/6-31G*
ABC
0.48642 0.18620 0.15256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.701 -0.695
N2 0.160 -0.701 -0.695
C3 0.160 1.436 0.536
C4 -0.160 -1.436 0.536
H5 -1.164 0.754 -0.875
H6 1.164 -0.754 -0.875
H7 -0.114 2.486 0.374
H8 -0.348 1.081 1.449
H9 1.244 1.388 0.704
H10 0.114 -2.486 0.374
H11 0.348 -1.081 1.449
H12 -1.244 -1.388 0.704

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.43791.46902.46621.02151.97532.08162.18572.09773.37292.83402.7384
N21.43792.46621.46901.97531.02153.37292.83402.73842.08162.18572.0977
C31.46902.46622.88942.05122.79211.09721.10321.09813.92542.68423.1583
C42.46621.46902.88942.79212.05123.92542.68423.15831.09721.10321.0981
H51.02151.97532.05122.79212.77382.37952.48432.94833.70063.32512.6628
H61.97531.02152.79212.05122.77383.70063.32512.66282.37952.48432.9483
H72.08163.37291.09723.92542.37953.70061.78381.77694.97723.75414.0492
H82.18572.83401.10322.68422.48433.32511.78381.78453.75412.27212.7307
H92.09772.73841.09813.15832.94832.66281.77691.78454.04922.73073.7283
H103.37292.08163.92541.09723.70062.37954.97723.75414.04921.78381.7769
H112.83402.18572.68421.10323.32512.48433.75412.27212.73071.78381.7845
H122.73842.09773.15831.09812.66282.94834.04922.73073.72831.77691.7845

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 116.068 N1 N2 H6 105.620
N1 C3 H7 107.530 N1 C3 H8 115.631
N1 C3 H9 108.739 N2 N1 C3 116.068
N2 N1 H5 105.620 N2 C4 H10 107.530
N2 C4 H11 115.631 N2 C4 H12 108.739
C3 N1 H5 109.578 C4 N2 H6 109.578
H7 C3 H8 108.320 H7 C3 H9 108.074
H8 C3 H9 108.321 H10 C4 H11 108.320
H10 C4 H12 108.074 H11 C4 H12 108.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability