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

using model chemistry: HF/6-31G**

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/6-31G**
 hartrees
Energy at 0K-189.244020
Energy at 298.15K-189.254626
Nuclear repulsion energy137.812433
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/6-31G**
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 3788 3419 0.24      
2 A 3258 2941 4.97      
3 A 3220 2906 11.51      
4 A 3157 2849 116.18      
5 A 1693 1528 2.38      
6 A 1652 1491 0.65      
7 A 1626 1467 0.20      
8 A 1587 1432 0.50      
9 A 1390 1254 15.72      
10 A 1273 1149 0.03      
11 A 1244 1122 2.41      
12 A 1000 902 14.16      
13 A 818 738 184.81      
14 A 367 332 10.50      
15 A 322 291 0.39      
16 A 191 172 0.50      
17 B 3805 3435 3.55      
18 B 3257 2940 86.54      
19 B 3220 2906 108.23      
20 B 3140 2834 9.57      
21 B 1651 1490 10.20      
22 B 1619 1461 12.84      
23 B 1597 1442 1.22      
24 B 1572 1418 0.65      
25 B 1290 1165 3.22      
26 B 1233 1113 26.06      
27 B 1118 1009 0.40      
28 B 812 733 39.49      
29 B 551 497 3.67      
30 B 236 213 1.38      

Unscaled Zero Point Vibrational Energy (zpe) 25842.1 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 23325.0 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/6-31G**
ABC
0.51225 0.18598 0.15415

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.683 -0.668
N2 0.161 -0.683 -0.668
C3 0.161 1.447 0.520
C4 -0.161 -1.447 0.520
H5 -1.125 0.773 -0.911
H6 1.125 -0.773 -0.911
H7 -0.091 2.485 0.332
H8 -0.357 1.133 1.427
H9 1.229 1.394 0.706
H10 0.091 -2.485 0.332
H11 0.357 -1.133 1.427
H12 -1.229 -1.394 0.706

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40251.44822.43800.99821.95702.06192.15122.07933.33082.81962.7091
N21.40252.43801.44821.95700.99823.33082.81962.70912.06192.15122.0793
C31.44822.43802.91122.03782.81121.08451.09021.08563.93652.74143.1677
C42.43801.44822.91122.81122.03783.93652.74143.16771.08451.09021.0856
H50.99821.95702.03782.81122.72942.35422.48652.92203.69253.36012.7054
H61.95700.99822.81122.03782.72943.69253.36012.70542.35422.48652.9220
H72.06193.33081.08453.93652.35423.69251.75961.75284.97273.80604.0593
H82.15122.81961.09022.74142.48653.36011.75961.76133.80602.37552.7686
H92.07932.70911.08563.16772.92202.70541.75281.76134.05932.76863.7166
H103.33082.06193.93651.08453.69252.35424.97273.80604.05931.75961.7528
H112.81962.15122.74141.09023.36012.48653.80602.37552.76861.75961.7613
H122.70912.07933.16771.08562.70542.92204.05932.76863.71661.75281.7613

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 117.562 N1 N2 H6 108.025
N1 C3 H7 108.140 N1 C3 H8 115.143
N1 C3 H9 109.461 N2 N1 C3 117.562
N2 N1 H5 108.025 N2 C4 H10 108.140
N2 C4 H11 115.143 N2 C4 H12 109.461
C3 N1 H5 111.480 C4 N2 H6 111.480
H7 C3 H8 108.026 H7 C3 H9 107.743
H8 C3 H9 108.090 H10 C4 H11 108.026
H10 C4 H12 107.743 H11 C4 H12 108.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.460      
2 N -0.460      
3 C -0.143      
4 C -0.143      
5 H 0.278      
6 H 0.278      
7 H 0.120      
8 H 0.091      
9 H 0.113      
10 H 0.120      
11 H 0.091      
12 H 0.113      


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 1.620 1.620
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.816 -1.788 0.000
y -1.788 -25.799 0.000
z 0.000 0.000 -29.500
Traceless
 xyz
x 3.834 -1.788 0.000
y -1.788 0.858 0.000
z 0.000 0.000 -4.692
Polar
3z2-r2-9.384
x2-y21.983
xy-1.788
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.891 -0.215 0.000
y -0.215 5.990 0.000
z 0.000 0.000 4.720


<r2> (average value of r2) Å2
<r2> 91.028
(<r2>)1/2 9.541