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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-189.246772
Energy at 298.15K-189.257390
Nuclear repulsion energy137.597265
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/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 3754 3409 0.10      
2 A 3255 2955 4.55      
3 A 3216 2920 15.06      
4 A 3150 2860 111.60      
5 A 1688 1533 1.55      
6 A 1620 1471 0.73      
7 A 1594 1448 0.13      
8 A 1558 1415 0.56      
9 A 1382 1255 15.59      
10 A 1266 1150 0.02      
11 A 1229 1116 3.03      
12 A 996 905 10.29      
13 A 823 748 162.41      
14 A 365 332 9.12      
15 A 322 292 0.44      
16 A 189 172 0.68      
17 B 3771 3424 3.61      
18 B 3255 2955 82.02      
19 B 3216 2920 106.39      
20 B 3133 2845 10.44      
21 B 1626 1476 10.22      
22 B 1587 1441 16.65      
23 B 1580 1435 0.09      
24 B 1546 1404 1.47      
25 B 1278 1160 3.01      
26 B 1219 1107 21.95      
27 B 1117 1014 0.21      
28 B 824 748 33.08      
29 B 551 501 3.28      
30 B 237 215 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 25673.5 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 23311.5 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 HF/cc-pVDZ
ABC
0.51126 0.18555 0.15410

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.162 0.682 -0.669
N2 0.162 -0.682 -0.669
C3 0.162 1.447 0.518
C4 -0.162 -1.447 0.518
H5 -1.137 0.765 -0.893
H6 1.137 -0.765 -0.893
H7 -0.089 2.492 0.327
H8 -0.357 1.136 1.433
H9 1.238 1.394 0.704
H10 0.089 -2.492 0.327
H11 0.357 -1.136 1.433
H12 -1.238 -1.394 0.704

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40191.44892.43761.00361.95722.06732.15922.08573.33612.82702.7113
N21.40192.43761.44891.95721.00363.33612.82702.71132.06732.15922.0857
C31.44892.43762.91292.03562.79891.09141.09711.09273.94492.74773.1734
C42.43761.44892.91292.79892.03563.94492.74773.17341.09141.09711.0927
H51.00361.95722.03562.79892.74032.36012.48142.92983.68763.35472.6872
H61.95721.00362.79892.03562.74033.68763.35472.68722.36012.48142.9298
H72.06733.33611.09143.94492.36013.68761.77031.76274.98753.81924.0702
H82.15922.82701.09712.74772.48143.35471.77031.77223.81922.38152.7771
H92.08572.71131.09273.17342.92982.68721.76271.77224.07022.77713.7290
H103.33612.06733.94491.09143.68762.36014.98753.81924.07021.77031.7627
H112.82702.15922.74771.09713.35472.48143.81922.38152.77711.77031.7722
H122.71132.08573.17341.09272.68722.92984.07022.77713.72901.76271.7722

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 117.531 N1 N2 H6 107.755
N1 C3 H7 108.117 N1 C3 H8 115.310
N1 C3 H9 109.503 N2 N1 C3 117.531
N2 N1 H5 107.755 N2 C4 H10 108.117
N2 C4 H11 115.310 N2 C4 H12 109.503
C3 N1 H5 110.901 C4 N2 H6 110.901
H7 C3 H8 107.981 H7 C3 H9 107.619
H8 C3 H9 108.052 H10 C4 H11 107.981
H10 C4 H12 107.619 H11 C4 H12 108.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.260      
2 N -0.260      
3 C 0.086      
4 C 0.086      
5 H 0.105      
6 H 0.105      
7 H 0.033      
8 H 0.011      
9 H 0.025      
10 H 0.033      
11 H 0.011      
12 H 0.025      


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 1.494 1.494
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.820 -1.683 0.000
y -1.683 -25.886 0.000
z 0.000 0.000 -29.395
Traceless
 xyz
x 3.821 -1.683 0.000
y -1.683 0.722 0.000
z 0.000 0.000 -4.542
Polar
3z2-r2-9.084
x2-y22.066
xy-1.683
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.010 -0.182 0.000
y -0.182 6.177 0.000
z 0.000 0.000 4.886


<r2> (average value of r2) Å2
<r2> 91.168
(<r2>)1/2 9.548