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

using model chemistry: HF/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-189.319454
Energy at 298.15K-189.330047
Nuclear repulsion energy138.019411
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/aug-cc-pVQZ
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 3767 3422 1.64      
2 A 3225 2930 3.59      
3 A 3189 2897 6.43      
4 A 3135 2848 122.18      
5 A 1690 1535 1.44      
6 A 1640 1490 0.35      
7 A 1613 1465 0.01      
8 A 1578 1433 0.59      
9 A 1382 1255 13.20      
10 A 1267 1151 0.02      
11 A 1238 1124 3.05      
12 A 993 902 9.74      
13 A 811 737 158.23      
14 A 364 330 9.70      
15 A 318 289 0.34      
16 A 185 168 0.42      
17 B 3785 3439 4.50      
18 B 3224 2929 82.17      
19 B 3188 2896 92.35      
20 B 3118 2833 8.19      
21 B 1640 1490 13.72      
22 B 1607 1460 14.32      
23 B 1594 1448 0.18      
24 B 1565 1421 0.38      
25 B 1286 1168 3.06      
26 B 1229 1116 20.88      
27 B 1111 1010 1.08      
28 B 800 727 33.10      
29 B 551 500 3.28      
30 B 231 210 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 25660.6 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 23312.7 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/aug-cc-pVQZ
ABC
0.51584 0.18585 0.15435

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.162 0.681 -0.664
N2 0.162 -0.681 -0.664
C3 0.162 1.448 0.518
C4 -0.162 -1.448 0.518
H5 -1.121 0.774 -0.910
H6 1.121 -0.774 -0.910
H7 -0.102 2.481 0.331
H8 -0.348 1.130 1.424
H9 1.229 1.406 0.697
H10 0.102 -2.481 0.331
H11 0.348 -1.130 1.424
H12 -1.229 -1.406 0.697

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.39941.44602.43530.99471.95472.05842.14432.07713.32562.81062.7110
N21.39942.43531.44601.95470.99473.32562.81062.71102.05842.14432.0771
C31.44602.43532.91482.03452.81031.08221.08751.08343.93472.73933.1806
C42.43531.44602.91482.81032.03453.93472.73933.18061.08221.08751.0834
H50.99471.95472.03452.81032.72402.34452.48492.91673.69223.35122.7108
H61.95470.99472.81032.03452.72403.69223.35122.71082.34452.48492.9167
H72.05843.32561.08223.93472.34453.69221.75561.74954.96703.79974.0645
H82.14432.81061.08752.73932.48493.35121.75561.75843.79972.36422.7816
H92.07712.71101.08343.18062.91672.71081.74951.75844.06452.78163.7356
H103.32562.05843.93471.08223.69222.34454.96703.79974.06451.75561.7495
H112.81062.14432.73931.08753.35122.48493.79972.36422.78161.75561.7584
H122.71102.07713.18061.08342.71082.91674.06452.78163.73561.74951.7584

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 117.703 N1 N2 H6 108.281
N1 C3 H7 108.151 N1 C3 H8 114.909
N1 C3 H9 109.574 N2 N1 C3 117.703
N2 N1 H5 108.281 N2 C4 H10 108.151
N2 C4 H11 114.909 N2 C4 H12 109.574
C3 N1 H5 111.600 C4 N2 H6 111.600
H7 C3 H8 108.022 H7 C3 H9 107.774
H8 C3 H9 108.186 H10 C4 H11 108.022
H10 C4 H12 107.774 H11 C4 H12 108.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.302      
2 N -0.302      
3 C -0.810      
4 C -0.810      
5 H 0.230      
6 H 0.230      
7 H 0.368      
8 H 0.246      
9 H 0.268      
10 H 0.368      
11 H 0.246      
12 H 0.268      


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 1.557 1.557
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.006 -1.689 0.000
y -1.689 -26.049 0.000
z 0.000 0.000 -29.753
Traceless
 xyz
x 3.895 -1.689 0.000
y -1.689 0.831 0.000
z 0.000 0.000 -4.725
Polar
3z2-r2-9.451
x2-y22.043
xy-1.689
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.734 -0.087 0.000
y -0.087 7.143 0.000
z 0.000 0.000 6.113


<r2> (average value of r2) Å2
<r2> 91.076
(<r2>)1/2 9.543