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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-189.966439
Energy at 298.15K-189.976960
Nuclear repulsion energy137.175922
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/6-311G*
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 3580 3391 0.01      
2 A 3175 3007 2.36      
3 A 3132 2966 14.32      
4 A 3049 2888 92.79      
5 A 1596 1512 1.17      
6 A 1564 1481 1.27      
7 A 1531 1450 0.18      
8 A 1486 1407 0.59      
9 A 1302 1234 17.24      
10 A 1181 1119 0.29      
11 A 1159 1098 0.36      
12 A 962 911 27.64      
13 A 776 735 150.29      
14 A 349 330 9.19      
15 A 338 320 0.63      
16 A 202 191 0.89      
17 B 3597 3406 0.86      
18 B 3175 3007 48.85      
19 B 3131 2965 62.84      
20 B 3034 2874 9.39      
21 B 1559 1476 14.47      
22 B 1528 1447 18.84      
23 B 1498 1419 0.05      
24 B 1473 1395 2.28      
25 B 1198 1135 4.14      
26 B 1167 1105 21.54      
27 B 1049 993 0.19      
28 B 812 769 39.53      
29 B 519 491 2.51      
30 B 237 224 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 24677.6 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 23372.1 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/6-311G*
ABC
0.49163 0.18944 0.15470

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.156 0.693 -0.690
N2 0.156 -0.693 -0.690
C3 0.156 1.424 0.535
C4 -0.156 -1.424 0.535
H5 -1.143 0.768 -0.901
H6 1.143 -0.768 -0.901
H7 -0.092 2.474 0.366
H8 -0.373 1.084 1.435
H9 1.230 1.359 0.722
H10 0.092 -2.474 0.366
H11 0.373 -1.084 1.435
H12 -1.230 -1.359 0.722

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42051.46012.44581.01201.96632.07212.17172.08833.34792.82022.7133
N21.42052.44581.46011.96631.01203.34792.82022.71332.07212.17172.0883
C31.46012.44582.86512.04392.80031.09191.09801.09273.90242.67373.1152
C42.44581.46012.86512.80032.04393.90242.67373.11521.09191.09801.0927
H51.01201.96632.04392.80032.75422.37102.47972.93543.69383.34442.6777
H61.96631.01202.80032.04392.75423.69383.34442.67772.37102.47972.9354
H72.07213.34791.09193.90242.37103.69381.77571.76544.95183.74424.0150
H82.17172.82021.09802.67372.47973.34441.77571.77593.74422.29292.6859
H92.08832.71331.09273.11522.93542.67771.76541.77594.01502.68593.6671
H103.34792.07213.90241.09193.69382.37104.95183.74424.01501.77571.7654
H112.82022.17172.67371.09803.34442.47973.74422.29292.68591.77571.7759
H122.71332.08833.11521.09272.67772.93544.01502.68593.66711.76541.7759

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 116.211 N1 N2 H6 106.657
N1 C3 H7 107.696 N1 C3 H8 115.469
N1 C3 H9 108.926 N2 N1 C3 116.211
N2 N1 H5 106.657 N2 C4 H10 107.696
N2 C4 H11 115.469 N2 C4 H12 108.926
C3 N1 H5 110.215 C4 N2 H6 110.215
H7 C3 H8 108.362 H7 C3 H9 107.825
H8 C3 H9 108.323 H10 C4 H11 108.362
H10 C4 H12 107.825 H11 C4 H12 108.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability