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

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-187.050792
Energy at 298.15K-187.060758
Nuclear repulsion energy134.012675
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/STO-3G
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 3498 3133 0.00      
2 A 3446 3086 0.02      
3 A 3402 3047 6.51      
4 A 3246 2906 12.35      
5 A 1645 1473 0.48      
6 A 1616 1447 0.80      
7 A 1588 1422 0.47      
8 A 1521 1362 3.88      
9 A 1328 1189 14.47      
10 A 1138 1019 5.27      
11 A 1125 1008 0.02      
12 A 996 892 19.51      
13 A 743 666 59.79      
14 A 352 315 2.61      
15 A 294 264 3.55      
16 A 150 135 2.02      
17 B 3521 3153 8.63      
18 B 3447 3086 0.52      
19 B 3400 3044 0.94      
20 B 3240 2901 0.16      
21 B 1637 1466 12.17      
22 B 1613 1444 20.77      
23 B 1505 1348 0.45      
24 B 1464 1311 2.82      
25 B 1165 1043 0.31      
26 B 1157 1036 32.94      
27 B 1039 930 5.26      
28 B 814 729 32.43      
29 B 495 443 1.81      
30 B 223 200 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 25402.8 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 22748.2 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/STO-3G
ABC
0.45062 0.18658 0.15067

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.170 0.725 -0.740
N2 0.170 -0.725 -0.740
C3 0.170 1.419 0.557
C4 -0.170 -1.419 0.557
H5 -1.236 0.709 -0.772
H6 1.236 -0.709 -0.772
H7 -0.112 2.480 0.443
H8 -0.335 1.016 1.458
H9 1.262 1.361 0.709
H10 0.112 -2.480 0.443
H11 0.335 -1.016 1.458
H12 -1.262 -1.361 0.709

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.49011.51012.50661.06702.00892.11762.22312.13403.42882.84902.7648
N21.49012.50661.51012.00891.06703.42882.84902.76482.11762.22312.1340
C31.51012.50662.85892.06152.72641.10361.10861.10373.90172.60123.1306
C42.50661.51012.85892.72642.06153.90172.60123.13061.10361.10861.1037
H51.06702.00892.06152.72642.85022.42512.42442.97653.66943.22732.5453
H62.00891.06702.72642.06152.85023.66943.22732.54532.42512.42442.9765
H72.11763.42881.10363.90172.42513.66941.79571.79164.96563.66734.0182
H82.22312.84901.10862.60122.42443.22731.79571.79703.66732.13892.6577
H92.13402.76481.10373.13062.97652.54531.79161.79704.01822.65773.7109
H103.42882.11763.90171.10363.66942.42514.96563.66734.01821.79571.7916
H112.84902.22312.60121.10863.22732.42443.66732.13892.65771.79571.7970
H122.76482.13403.13061.10372.54532.97654.01822.65773.71091.79161.7970

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 113.330 N1 N2 H6 102.293
N1 C3 H7 107.198 N1 C3 H8 115.327
N1 C3 H9 108.460 N2 N1 C3 113.330
N2 N1 H5 102.293 N2 C4 H10 107.198
N2 C4 H11 115.327 N2 C4 H12 108.460
C3 N1 H5 104.943 C4 N2 H6 104.943
H7 C3 H8 108.526 H7 C3 H9 108.518
H8 C3 H9 108.633 H10 C4 H11 108.526
H10 C4 H12 108.518 H11 C4 H12 108.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.241      
2 N -0.241      
3 C -0.224      
4 C -0.224      
5 H 0.177      
6 H 0.177      
7 H 0.106      
8 H 0.085      
9 H 0.097      
10 H 0.106      
11 H 0.085      
12 H 0.097      


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 2.323 2.323
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.635 -1.396 0.000
y -1.396 -24.323 0.000
z 0.000 0.000 -27.809
Traceless
 xyz
x 4.431 -1.396 0.000
y -1.396 0.399 0.000
z 0.000 0.000 -4.829
Polar
3z2-r2-9.659
x2-y22.688
xy-1.396
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.889 -0.207 0.000
y -0.207 3.659 0.000
z 0.000 0.000 2.445


<r2> (average value of r2) Å2
<r2> 91.451
(<r2>)1/2 9.563