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

using model chemistry: LSDA/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-189.489938
Energy at 298.15K-189.500166
Nuclear repulsion energy137.696677
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/6-31+G**
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 3452 3400 1.85      
2 A 3062 3016 1.22      
3 A 2996 2951 1.57      
4 A 2902 2859 147.80      
5 A 1471 1449 4.24      
6 A 1446 1424 1.57      
7 A 1418 1397 0.30      
8 A 1378 1357 0.37      
9 A 1246 1228 9.52      
10 A 1153 1136 0.93      
11 A 1096 1079 0.82      
12 A 925 911 2.33      
13 A 696 685 202.96      
14 A 349 343 12.69      
15 A 287 283 0.87      
16 A 191 188 0.01      
17 B 3469 3417 5.25      
18 B 3061 3015 31.05      
19 B 2998 2953 53.23      
20 B 2889 2845 11.22      
21 B 1456 1434 18.12      
22 B 1409 1388 19.60      
23 B 1395 1374 4.05      
24 B 1364 1344 5.42      
25 B 1148 1131 7.25      
26 B 1094 1078 4.88      
27 B 1021 1005 3.16      
28 B 665 655 48.23      
29 B 496 488 5.16      
30 B 213 210 2.20      

Unscaled Zero Point Vibrational Energy (zpe) 23371.4 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 23020.8 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/6-31+G**
ABC
0.50216 0.19017 0.15623

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.156 0.680 -0.671
N2 0.156 -0.680 -0.671
C3 0.156 1.422 0.524
C4 -0.156 -1.422 0.524
H5 -1.131 0.798 -0.961
H6 1.131 -0.798 -0.961
H7 -0.133 2.475 0.366
H8 -0.340 1.066 1.455
H9 1.248 1.403 0.695
H10 0.133 -2.475 0.366
H11 0.340 -1.066 1.455
H12 -1.248 -1.403 0.695

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.39491.44112.41811.02431.98122.07362.16882.08823.33362.79542.7197
N21.39492.41811.44111.98121.02433.33362.79542.71972.07362.16882.0882
C31.44112.41812.86192.06192.84401.10281.11341.10603.90082.66333.1597
C42.41811.44112.86192.84402.06193.90082.66333.15971.10281.11341.1060
H51.02431.98122.06192.84402.76872.36042.55682.96153.75153.38782.7571
H61.98121.02432.84402.06192.76873.75153.38782.75712.36042.55682.9615
H72.07363.33361.10283.90082.36043.75151.79281.77904.95743.73484.0487
H82.16882.79541.11342.66332.55683.38781.79281.79253.73482.23772.7385
H92.08822.71971.10603.15972.96152.75711.77901.79254.04872.73853.7558
H103.33362.07363.90081.10283.75152.36044.95743.73484.04871.79281.7790
H112.79542.16882.66331.11343.38782.55683.73482.23772.73851.79281.7925
H122.71972.08823.15971.10602.75712.96154.04872.73853.75581.77901.7925

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 116.996 N1 N2 H6 108.994
N1 C3 H7 108.469 N1 C3 H8 115.614
N1 C3 H9 109.437 N2 N1 C3 116.996
N2 N1 H5 108.994 N2 C4 H10 108.469
N2 C4 H11 115.614 N2 C4 H12 109.437
C3 N1 H5 112.417 C4 N2 H6 112.417
H7 C3 H8 107.980 H7 C3 H9 107.298
H8 C3 H9 107.738 H10 C4 H11 107.980
H10 C4 H12 107.298 H11 C4 H12 107.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.343      
2 N -0.343      
3 C -0.502      
4 C -0.502      
5 H 0.317      
6 H 0.317      
7 H 0.185      
8 H 0.158      
9 H 0.183      
10 H 0.185      
11 H 0.158      
12 H 0.183      


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 1.414 1.414
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.686 -1.883 0.000
y -1.883 -26.353 0.000
z 0.000 0.000 -30.481
Traceless
 xyz
x 3.731 -1.883 0.000
y -1.883 1.230 0.000
z 0.000 0.000 -4.961
Polar
3z2-r2-9.922
x2-y21.667
xy-1.883
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.046 -0.171 0.000
y -0.171 7.782 0.000
z 0.000 0.000 6.716


<r2> (average value of r2) Å2
<r2> 90.946
(<r2>)1/2 9.537