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

using model chemistry: LSDA/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at LSDA/cc-pVDZ
 hartrees
Energy at 0K-189.469335
Energy at 298.15K-189.479547
Nuclear repulsion energy137.675779
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 LSDA/cc-pVDZ
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 3400 3362 0.07      
2 A 3053 3020 1.38      
3 A 2984 2951 3.06      
4 A 2885 2853 129.16      
5 A 1464 1448 2.81      
6 A 1414 1398 2.36      
7 A 1385 1370 0.72      
8 A 1348 1333 0.40      
9 A 1238 1224 12.78      
10 A 1153 1140 0.51      
11 A 1076 1065 0.24      
12 A 924 914 2.29      
13 A 700 693 167.07      
14 A 337 333 12.44      
15 A 281 278 0.29      
16 A 180 178 0.37      
17 B 3416 3378 1.73      
18 B 3053 3020 28.08      
19 B 2985 2952 56.77      
20 B 2869 2837 11.09      
21 B 1433 1417 11.35      
22 B 1379 1364 13.13      
23 B 1362 1347 11.76      
24 B 1336 1321 2.65      
25 B 1138 1125 6.23      
26 B 1085 1073 4.13      
27 B 1013 1002 4.43      
28 B 701 693 41.54      
29 B 496 490 3.82      
30 B 216 214 1.70      

Unscaled Zero Point Vibrational Energy (zpe) 23151.0 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 22896.3 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 LSDA/cc-pVDZ
ABC
0.50046 0.19083 0.15717

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.679 -0.676
N2 0.160 -0.679 -0.676
C3 0.160 1.417 0.519
C4 -0.160 -1.417 0.519
H5 -1.159 0.770 -0.908
H6 1.159 -0.770 -0.908
H7 -0.146 2.474 0.379
H8 -0.307 1.049 1.470
H9 1.263 1.413 0.672
H10 0.146 -2.474 0.379
H11 0.307 -1.049 1.470
H12 -1.263 -1.413 0.672

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.39541.44042.41241.02951.97372.08132.18212.09303.33832.79432.7220
N21.39542.41241.44041.97371.02953.33832.79432.72202.08132.18212.0930
C31.44042.41242.85132.04822.79591.10941.12121.11323.89282.64663.1711
C42.41241.44042.85132.79592.04823.89282.64663.17111.10941.12121.1132
H51.02951.97372.04822.79592.78352.36262.54112.96233.72573.33372.6972
H61.97371.02952.79592.04822.78353.72573.33372.69722.36262.54112.9623
H72.08133.33831.10943.89282.36263.72571.80181.78774.95583.71564.0547
H82.18212.79431.12122.64662.54113.33371.80181.79843.71562.18622.7591
H92.09302.72201.11323.17112.96232.69721.78771.79844.05472.75913.7905
H103.33832.08133.89281.10943.72572.36264.95583.71564.05471.80181.7877
H112.79432.18212.64661.12123.33372.54113.71562.18622.75911.80181.7984
H122.72202.09303.17111.11322.69722.96234.05472.75913.79051.78771.7984

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 116.568 N1 N2 H6 108.013
N1 C3 H7 108.731 N1 C3 H8 116.280
N1 C3 H9 109.430 N2 N1 C3 116.568
N2 N1 H5 108.013 N2 C4 H10 108.731
N2 C4 H11 116.280 N2 C4 H12 109.430
C3 N1 H5 110.952 C4 N2 H6 110.952
H7 C3 H8 107.751 H7 C3 H9 107.083
H8 C3 H9 107.191 H10 C4 H11 107.751
H10 C4 H12 107.083 H11 C4 H12 107.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.174      
2 N -0.174      
3 C -0.121      
4 C -0.121      
5 H 0.120      
6 H 0.120      
7 H 0.066      
8 H 0.045      
9 H 0.063      
10 H 0.066      
11 H 0.045      
12 H 0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.046 1.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.048 -1.732 0.000
y -1.732 -26.008 0.000
z 0.000 0.000 -29.289
Traceless
 xyz
x 3.601 -1.732 0.000
y -1.732 0.661 0.000
z 0.000 0.000 -4.261
Polar
3z2-r2-8.523
x2-y21.960
xy-1.732
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.545 -0.197 0.000
y -0.197 7.061 0.000
z 0.000 0.000 5.561


<r2> (average value of r2) Å2
<r2> 90.236
(<r2>)1/2 9.499