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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-189.884974
Energy at 298.15K-189.895466
Nuclear repulsion energy137.013726
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 MP2/6-31G**
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 3596 3368 0.14      
2 A 3225 3020 2.19      
3 A 3182 2980 16.91      
4 A 3096 2899 83.18      
5 A 1583 1483 2.32      
6 A 1567 1468 0.36      
7 A 1550 1452 0.09      
8 A 1497 1402 0.06      
9 A 1296 1213 16.22      
10 A 1185 1110 0.50      
11 A 1166 1092 0.68      
12 A 964 903 27.09      
13 A 765 716 138.61      
14 A 347 325 8.75      
15 A 336 314 0.32      
16 A 189 177 0.99      
17 B 3613 3384 1.28      
18 B 3225 3020 45.89      
19 B 3180 2978 62.01      
20 B 3082 2887 7.12      
21 B 1576 1476 9.82      
22 B 1543 1445 12.38      
23 B 1488 1393 1.29      
24 B 1472 1379 0.05      
25 B 1205 1128 2.01      
26 B 1167 1093 24.46      
27 B 1051 985 0.18      
28 B 816 765 37.07      
29 B 517 484 2.34      
30 B 238 223 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 24858.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 23280.1 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 MP2/6-31G**
ABC
0.49290 0.18798 0.15416

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.696 -0.690
N2 0.160 -0.696 -0.690
C3 0.160 1.430 0.532
C4 -0.160 -1.430 0.532
H5 -1.155 0.754 -0.877
H6 1.155 -0.754 -0.877
H7 -0.115 2.472 0.374
H8 -0.340 1.077 1.441
H9 1.237 1.386 0.696
H10 0.115 -2.472 0.374
H11 0.340 -1.077 1.441
H12 -1.237 -1.386 0.696

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42851.46082.45211.01421.96692.07032.17162.08543.35292.81662.7236
N21.42852.45211.46081.96691.01423.35292.81662.72362.07032.17162.0854
C31.46082.45212.87762.04232.78331.08891.09491.09013.90492.67293.1480
C42.45211.46082.87762.78332.04233.90492.67293.14801.08891.09491.0901
H51.01421.96692.04232.78332.75942.36542.47782.93183.68593.31062.6581
H61.96691.01422.78332.04232.75943.68593.31062.65812.36542.47782.9318
H72.07033.35291.08893.90492.36543.68591.76951.76324.94853.73364.0307
H82.17162.81661.09492.67292.47783.31061.76951.77033.73362.25942.7258
H92.08542.72361.09013.14802.93182.65811.76321.77034.03072.72583.7159
H103.35292.07033.90491.08893.68592.36544.94853.73364.03071.76951.7632
H112.81662.17162.67291.09493.31062.47783.73362.25942.72581.76951.7703
H122.72362.08543.14801.09012.65812.93184.03072.72583.71591.76321.7703

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 116.132 N1 N2 H6 106.016
N1 C3 H7 107.683 N1 C3 H8 115.618
N1 C3 H9 108.807 N2 N1 C3 116.132
N2 N1 H5 106.016 N2 C4 H10 107.683
N2 C4 H11 115.618 N2 C4 H12 108.807
C3 N1 H5 109.894 C4 N2 H6 109.894
H7 C3 H8 108.241 H7 C3 H9 108.029
H8 C3 H9 108.235 H10 C4 H11 108.241
H10 C4 H12 108.029 H11 C4 H12 108.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability