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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at G2
 hartrees
Energy at 0K-190.115329
Energy at 298.15K-190.126273
Nuclear repulsion energy137.816588
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 HF/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 3780 3561 0.44      
2 A 3280 3090 4.76      
3 A 3243 3055 9.99      
4 A 3181 2997 116.53      
5 A 1711 1612 1.98      
6 A 1669 1573 0.65      
7 A 1642 1547 0.38      
8 A 1602 1509 0.54      
9 A 1397 1316 17.10      
10 A 1278 1204 0.10      
11 A 1249 1177 2.54      
12 A 1007 948 18.48      
13 A 829 781 179.79      
14 A 366 345 10.40      
15 A 326 307 0.30      
16 A 192 181 0.63      
17 B 3797 3577 2.86      
18 B 3279 3090 87.10      
19 B 3242 3055 108.21      
20 B 3164 2981 10.25      
21 B 1667 1571 9.19      
22 B 1637 1543 13.12      
23 B 1613 1520 1.40      
24 B 1586 1495 0.99      
25 B 1296 1222 3.03      
26 B 1242 1170 27.84      
27 B 1121 1056 0.55      
28 B 830 782 39.15      
29 B 551 519 3.46      
30 B 238 225 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 26007.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 24504.0 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/6-31G*
ABC
0.49205 0.18769 0.15386

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.696 -0.689
N2 0.158 -0.696 -0.689
C3 0.158 1.431 0.533
C4 -0.158 -1.431 0.533
H5 -1.155 0.758 -0.886
H6 1.155 -0.758 -0.886
H7 -0.112 2.477 0.369
H8 -0.350 1.082 1.443
H9 1.238 1.383 0.702
H10 0.112 -2.477 0.369
H11 0.350 -1.082 1.443
H12 -1.238 -1.383 0.702

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42791.46102.45341.01801.96972.07232.17522.08783.35612.82242.7252
N21.42792.45341.46101.96971.01803.35612.82242.72522.07232.17522.0878
C31.46102.45342.87942.04742.79291.09291.09881.09373.91192.67943.1461
C42.45341.46102.87942.79292.04743.91192.67943.14611.09291.09881.0937
H51.01801.96972.04742.79292.76382.37042.48522.93953.69443.32792.6677
H61.96971.01802.79292.04742.76383.69443.32792.66772.37042.48522.9395
H72.07233.35611.09293.91192.37043.69441.77661.76884.95943.74624.0352
H82.17522.82241.09882.67942.48523.32791.77661.77743.74622.27442.7228
H92.08782.72521.09373.14612.93952.66771.76881.77744.03522.72283.7124
H103.35612.07233.91191.09293.69442.37044.95943.74624.03521.77661.7688
H112.82242.17522.67941.09883.32792.48523.74622.27442.72281.77661.7774
H122.72522.08783.14611.09372.66772.93954.03522.72283.71241.76881.7774

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 117.521 N1 N2 H6 107.731
N1 C3 H7 108.093 N1 C3 H8 115.115
N1 C3 H9 109.368 N2 N1 C3 117.521
N2 N1 H5 107.731 N2 C4 H10 108.093
N2 C4 H11 115.115 N2 C4 H12 109.368
C3 N1 H5 111.317 C4 N2 H6 111.317
H7 C3 H8 108.086 H7 C3 H9 107.798
H8 C3 H9 108.151 H10 C4 H11 108.086
H10 C4 H12 107.798 H11 C4 H12 108.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability