return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-35.493290
Energy at 298.15K-35.503746
Nuclear repulsion energy80.091122
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/CEP-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 3548 3368 0.24      
2 A 3186 3025 3.51      
3 A 3146 2987 21.50      
4 A 3060 2905 100.40      
5 A 1564 1485 1.47      
6 A 1545 1467 0.44      
7 A 1514 1437 0.05      
8 A 1471 1397 0.01      
9 A 1280 1215 17.94      
10 A 1164 1105 1.01      
11 A 1141 1084 0.25      
12 A 949 901 38.07      
13 A 776 737 124.53      
14 A 350 332 1.83      
15 A 332 315 5.94      
16 A 186 177 1.87      
17 B 3563 3382 0.81      
18 B 3186 3025 66.95      
19 B 3145 2985 82.16      
20 B 3047 2893 10.71      
21 B 1538 1460 11.39      
22 B 1513 1436 14.28      
23 B 1469 1394 0.19      
24 B 1453 1379 0.60      
25 B 1184 1124 3.37      
26 B 1152 1094 23.23      
27 B 1029 977 0.45      
28 B 829 787 32.18      
29 B 503 477 2.07      
30 B 248 236 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 24535.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23294.0 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/CEP-31G*
ABC
0.47381 0.18617 0.15067

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.147 0.710 -0.709
N2 0.147 -0.710 -0.709
C3 0.147 1.434 0.550
C4 -0.147 -1.434 0.550
H5 -1.149 0.779 -0.911
H6 1.149 -0.779 -0.911
H7 -0.104 2.496 0.376
H8 -0.408 1.081 1.443
H9 1.230 1.364 0.756
H10 0.104 -2.496 0.376
H11 0.408 -1.081 1.443
H12 -1.230 -1.364 0.756

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.45021.48152.48631.02461.98412.08992.19942.11433.39372.85462.7606
N21.45022.48631.48151.98411.02463.39372.85462.76062.08992.19942.1143
C31.48152.48632.88322.05962.83431.10451.10921.10513.93372.68223.1252
C42.48631.48152.88322.83432.05963.93372.68223.12521.10451.10921.1051
H51.02461.98412.05962.83432.77622.38662.48612.96343.73473.38002.7156
H61.98411.02462.83432.05962.77623.73473.38002.71562.38662.48612.9634
H72.08993.39371.10453.93372.38663.73471.79711.79064.99553.76774.0381
H82.19942.85461.10922.68222.48613.38001.79711.79883.76772.31182.6697
H92.11432.76061.10513.12522.96342.71561.79061.79884.03812.66973.6734
H103.39372.08993.93371.10453.73472.38664.99553.76774.03811.79711.7906
H112.85462.19942.68221.10923.38002.48613.76772.31182.66971.79711.7988
H122.76062.11433.12521.10512.71562.96344.03812.66973.67341.79061.7988

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 116.000 N1 N2 H6 105.293
N1 C3 H7 106.929 N1 C3 H8 115.445
N1 C3 H9 108.781 N2 N1 C3 116.000
N2 N1 H5 105.293 N2 C4 H10 106.929
N2 C4 H11 115.445 N2 C4 H12 108.781
C3 N1 H5 109.177 C4 N2 H6 109.177
H7 C3 H8 108.548 H7 C3 H9 108.268
H8 C3 H9 108.660 H10 C4 H11 108.548
H10 C4 H12 108.268 H11 C4 H12 108.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability