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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-189.307776
Energy at 298.15K-189.318354
HF Energy-189.307776
Nuclear repulsion energy137.955586
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/daug-cc-pVTZ
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 3407 1.63      
2 A 3224 2917 3.53      
3 A 3188 2884 6.41      
4 A 3135 2836 121.86      
5 A 1689 1528 1.43      
6 A 1639 1483 0.35      
7 A 1611 1458 0.01      
8 A 1576 1426 0.59      
9 A 1379 1248 13.46      
10 A 1265 1145 0.03      
11 A 1236 1118 3.12      
12 A 992 898 10.54      
13 A 811 734 156.70      
14 A 363 328 9.69      
15 A 319 288 0.30      
16 A 186 168 0.44      
17 B 3785 3424 4.49      
18 B 3224 2916 82.07      
19 B 3188 2884 92.09      
20 B 3118 2820 8.15      
21 B 1639 1483 13.72      
22 B 1606 1453 14.33      
23 B 1592 1441 0.21      
24 B 1563 1414 0.39      
25 B 1285 1162 3.10      
26 B 1228 1111 20.97      
27 B 1110 1004 1.06      
28 B 802 726 32.99      
29 B 550 497 3.26      
30 B 231 209 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 25650.2 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 23203.2 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/daug-cc-pVTZ
ABC
0.51479 0.18584 0.15428

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.162 0.681 -0.665
N2 0.162 -0.681 -0.665
C3 0.162 1.448 0.518
C4 -0.162 -1.448 0.518
H5 -1.122 0.773 -0.910
H6 1.122 -0.773 -0.910
H7 -0.100 2.482 0.332
H8 -0.349 1.129 1.425
H9 1.230 1.405 0.698
H10 0.100 -2.482 0.332
H11 0.349 -1.129 1.425
H12 -1.230 -1.405 0.698

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40081.44682.43640.99531.95562.05932.14542.07803.32742.81182.7115
N21.40082.43641.44681.95560.99533.32742.81182.71152.05932.14542.0780
C31.44682.43642.91412.03562.81021.08271.08801.08393.93492.73823.1790
C42.43641.44682.91412.81022.03563.93492.73823.17901.08271.08801.0839
H50.99531.95562.03562.81022.72542.34672.48502.91823.69253.35162.7097
H61.95560.99532.81022.03562.72543.69253.35162.70972.34672.48502.9182
H72.05933.32741.08273.93492.34673.69251.75641.75024.96793.79924.0639
H82.14542.81181.08802.73822.48503.35161.75641.75933.79922.36352.7790
H92.07802.71151.08393.17902.91822.70971.75021.75934.06392.77903.7337
H103.32742.05933.93491.08273.69252.34674.96793.79924.06391.75641.7502
H112.81182.14542.73821.08803.35162.48503.79922.36352.77901.75641.7593
H122.71152.07803.17901.08392.70972.91824.06392.77903.73371.75021.7593

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 117.641 N1 N2 H6 108.207
N1 C3 H7 108.141 N1 C3 H8 114.913
N1 C3 H9 109.568 N2 N1 C3 117.641
N2 N1 H5 108.207 N2 C4 H10 108.141
N2 C4 H11 114.913 N2 C4 H12 109.568
C3 N1 H5 111.593 C4 N2 H6 111.593
H7 C3 H8 108.025 H7 C3 H9 107.773
H8 C3 H9 108.197 H10 C4 H11 108.025
H10 C4 H12 107.773 H11 C4 H12 108.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.240      
2 N -0.240      
3 C -1.514      
4 C -1.514      
5 H 0.144      
6 H 0.144      
7 H 0.449      
8 H 0.604      
9 H 0.557      
10 H 0.449      
11 H 0.604      
12 H 0.557      


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 1.566 1.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.012 -1.689 0.000
y -1.689 -26.069 0.000
z 0.000 0.000 -29.780
Traceless
 xyz
x 3.913 -1.689 0.000
y -1.689 0.827 0.000
z 0.000 0.000 -4.740
Polar
3z2-r2-9.480
x2-y22.057
xy-1.689
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.743 -0.087 0.000
y -0.087 7.155 0.000
z 0.000 0.000 6.123


<r2> (average value of r2) Å2
<r2> 91.120
(<r2>)1/2 9.546