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

using model chemistry: HF/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 HF/CEP-31G*
 hartrees
Energy at 0K-34.932299
Energy at 298.15K-34.942894
Nuclear repulsion energy80.997350
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/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 3800 3412 0.74      
2 A 3293 2957 8.21      
3 A 3257 2925 13.74      
4 A 3196 2870 156.20      
5 A 1699 1526 2.22      
6 A 1650 1481 0.28      
7 A 1622 1457 1.11      
8 A 1581 1420 1.80      
9 A 1387 1245 18.31      
10 A 1269 1140 0.09      
11 A 1234 1108 3.01      
12 A 991 890 16.83      
13 A 845 759 182.21      
14 A 355 319 9.27      
15 A 330 296 0.01      
16 A 188 169 1.02      
17 B 3815 3426 2.30      
18 B 3292 2957 133.51      
19 B 3257 2925 154.25      
20 B 3180 2856 13.97      
21 B 1646 1478 9.60      
22 B 1619 1454 12.94      
23 B 1595 1432 0.81      
24 B 1563 1404 2.05      
25 B 1283 1153 3.11      
26 B 1228 1103 26.06      
27 B 1110 997 0.25      
28 B 835 750 36.10      
29 B 540 485 3.22      
30 B 243 218 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 25952.5 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 23305.3 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 HF/CEP-31G*
ABC
0.49766 0.18607 0.15264

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.153 0.691 -0.683
N2 0.153 -0.691 -0.683
C3 0.153 1.444 0.532
C4 -0.153 -1.444 0.532
H5 -1.124 0.782 -0.921
H6 1.124 -0.782 -0.921
H7 -0.083 2.492 0.344
H8 -0.396 1.124 1.425
H9 1.222 1.372 0.743
H10 0.083 -2.492 0.344
H11 0.396 -1.124 1.425
H12 -1.222 -1.372 0.743

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41621.46182.45661.00341.96442.07422.16582.09533.35312.83582.7270
N21.41622.45661.46181.96441.00343.35312.83582.72702.07422.16582.0953
C31.46182.45662.90342.04462.83001.09061.09591.09203.94052.72923.1410
C42.45661.46182.90342.83002.04463.94052.72923.14101.09061.09591.0920
H51.00341.96442.04462.83002.73842.36822.48032.93633.71173.38362.7246
H61.96441.00342.83002.04462.73843.71173.38362.72462.36822.48032.9363
H72.07423.35311.09063.94052.36823.71171.77111.76474.98633.80404.0484
H82.16582.83581.09592.72922.48033.38361.77111.77343.80402.38342.7165
H92.09532.72701.09203.14102.93632.72461.76471.77344.04842.71653.6754
H103.35312.07423.94051.09063.71172.36824.98633.80404.04841.77111.7647
H112.83582.16582.72921.09593.38362.48033.80402.38342.71651.77111.7734
H122.72702.09533.14101.09202.72462.93634.04842.71653.67541.76471.7734

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 117.201 N1 N2 H6 107.321
N1 C3 H7 107.829 N1 C3 H8 114.979
N1 C3 H9 109.411 N2 N1 C3 117.201
N2 N1 H5 107.321 N2 C4 H10 107.829
N2 C4 H11 114.979 N2 C4 H12 109.411
C3 N1 H5 110.693 C4 N2 H6 110.693
H7 C3 H8 108.196 H7 C3 H9 107.908
H8 C3 H9 108.305 H10 C4 H11 108.196
H10 C4 H12 107.908 H11 C4 H12 108.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.333      
2 N -0.333      
3 C -0.345      
4 C -0.345      
5 H 0.284      
6 H 0.284      
7 H 0.159      
8 H 0.111      
9 H 0.124      
10 H 0.159      
11 H 0.111      
12 H 0.124      


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 1.899 1.899
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.538 -1.921 0.000
y -1.921 -25.852 0.000
z 0.000 0.000 -29.819
Traceless
 xyz
x 4.298 -1.921 0.000
y -1.921 0.826 0.000
z 0.000 0.000 -5.124
Polar
3z2-r2-10.248
x2-y22.315
xy-1.921
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.689 -0.166 0.000
y -0.166 5.768 0.000
z 0.000 0.000 4.633


<r2> (average value of r2) Å2
<r2> 78.173
(<r2>)1/2 8.842