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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-190.026085
Energy at 298.15K-190.036538
Nuclear repulsion energy136.444987
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 MP4/6-311G**
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 3523 3416        
2 A 3124 3029        
3 A 3082 2988        
4 A 3007 2916        
5 A 1558 1511        
6 A 1531 1484        
7 A 1502 1456        
8 A 1460 1415        
9 A 1278 1240        
10 A 1161 1126        
11 A 1134 1100        
12 A 950 921        
13 A 766 743        
14 A 341 330        
15 A 326 316        
16 A 187 181        
17 B 3540 3433        
18 B 3124 3029        
19 B 3080 2987        
20 B 2992 2902        
21 B 1528 1482        
22 B 1496 1450        
23 B 1460 1415        
24 B 1443 1400        
25 B 1180 1145        
26 B 1146 1111        
27 B 1025 994        
28 B 817 793        
29 B 512 496        
30 B 231 224        

Unscaled Zero Point Vibrational Energy (zpe) 24250.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 23515.7 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 MP4/6-311G**
ABC
0.48560 0.18748 0.15331

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.699 -0.697
N2 0.160 -0.699 -0.697
C3 0.160 1.430 0.536
C4 -0.160 -1.430 0.536
H5 -1.161 0.753 -0.869
H6 1.161 -0.753 -0.869
H7 -0.104 2.483 0.377
H8 -0.357 1.077 1.444
H9 1.242 1.373 0.712
H10 0.104 -2.483 0.377
H11 0.357 -1.077 1.444
H12 -1.242 -1.373 0.712

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.43321.46992.46071.01681.97002.08332.18342.09923.36802.82912.7291
N21.43322.46071.46991.97001.01683.36802.82912.72912.08332.18342.0992
C31.46992.46072.87882.04412.78271.09651.10271.09773.91692.67363.1395
C42.46071.46992.87882.78272.04413.91692.67363.13951.09651.10271.0977
H51.01681.97002.04412.78272.76732.37902.46982.94223.69063.31652.6503
H61.97001.01682.78272.04412.76733.69063.31652.65032.37902.46982.9422
H72.08333.36801.09653.91692.37903.69061.78331.77654.96973.74444.0341
H82.18342.82911.10272.67362.46983.31651.78331.78343.74442.26852.7057
H92.09922.72911.09773.13952.94222.65031.77651.78344.03412.70573.7030
H103.36802.08333.91691.09653.69062.37904.96973.74444.03411.78331.7765
H112.82912.18342.67361.10273.31652.46983.74442.26852.70571.78331.7834
H122.72912.09923.13951.09772.65032.94224.03412.70573.70301.77651.7834

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 115.897 N1 N2 H6 105.783
N1 C3 H7 107.640 N1 C3 H8 115.402
N1 C3 H9 108.821 N2 N1 C3 115.897
N2 N1 H5 105.783 N2 C4 H10 107.640
N2 C4 H11 115.402 N2 C4 H12 108.821
C3 N1 H5 109.211 C4 N2 H6 109.211
H7 C3 H8 108.359 H7 C3 H9 108.116
H8 C3 H9 108.292 H10 C4 H11 108.359
H10 C4 H12 108.116 H11 C4 H12 108.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability