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

using model chemistry: wB97X-D/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-190.439511
Energy at 298.15K-190.449987
HF Energy-190.439511
Nuclear repulsion energy136.990477
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 wB97X-D/cc-pVDZ
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 3593 3423 0.92      
2 A 3146 2997 2.39      
3 A 3097 2950 4.62      
4 A 3013 2870 130.44      
5 A 1555 1482 2.75      
6 A 1537 1464 0.30      
7 A 1508 1436 0.03      
8 A 1464 1395 0.00      
9 A 1285 1224 10.66      
10 A 1176 1121 0.87      
11 A 1161 1106 0.10      
12 A 949 904 10.96      
13 A 748 713 179.61      
14 A 357 340 11.07      
15 A 326 311 0.22      
16 A 198 189 0.18      
17 B 3608 3437 3.92      
18 B 3146 2996 53.51      
19 B 3098 2951 69.66      
20 B 3000 2858 10.80      
21 B 1534 1461 15.99      
22 B 1501 1430 17.44      
23 B 1472 1402 0.78      
24 B 1451 1382 1.85      
25 B 1192 1136 5.45      
26 B 1149 1095 16.23      
27 B 1050 1001 0.22      
28 B 746 711 40.23      
29 B 524 499 3.20      
30 B 232 221 1.36      

Unscaled Zero Point Vibrational Energy (zpe) 24407.4 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 23250.5 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 wB97X-D/cc-pVDZ
ABC
0.49856 0.18657 0.15331

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.684 -0.680
N2 0.161 -0.684 -0.680
C3 0.161 1.440 0.528
C4 -0.161 -1.440 0.528
H5 -1.144 0.792 -0.912
H6 1.144 -0.792 -0.912
H7 -0.084 2.488 0.343
H8 -0.367 1.116 1.440
H9 1.238 1.376 0.722
H10 0.084 -2.488 0.343
H11 0.367 -1.116 1.440
H12 -1.238 -1.376 0.722

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40491.46122.44291.01541.98392.07582.17352.09833.34172.83082.7141
N21.40492.44291.46121.98391.01543.34172.83082.71412.07582.17352.0983
C31.46122.44292.89702.04872.83231.09271.10251.09563.93282.72133.1495
C42.44291.46122.89702.83232.04873.93282.72133.14951.09271.10251.0956
H51.01541.98392.04872.83232.78292.36122.49832.94683.72093.38522.7169
H61.98391.01542.83232.04872.78293.72093.38522.71692.36122.49832.9468
H72.07583.34171.09273.93282.36123.72091.77931.76864.97913.79454.0501
H82.17352.83081.10252.72132.49833.38521.77931.77703.79452.35002.7352
H92.09832.71411.09563.14952.94682.71691.76861.77704.05012.73523.7007
H103.34172.07583.93281.09273.72092.36124.97913.79454.05011.77931.7686
H112.83082.17352.72131.10253.38522.49833.79452.35002.73521.77931.7770
H122.71412.09833.14951.09562.71692.94684.05012.73523.70071.76861.7770

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 116.922 N1 N2 H6 109.049
N1 C3 H7 107.870 N1 C3 H8 115.238
N1 C3 H9 109.474 N2 N1 C3 116.922
N2 N1 H5 109.049 N2 C4 H10 107.870
N2 C4 H11 115.238 N2 C4 H12 109.474
C3 N1 H5 110.327 C4 N2 H6 110.327
H7 C3 H8 108.301 H7 C3 H9 107.844
H8 C3 H9 107.886 H10 C4 H11 108.301
H10 C4 H12 107.844 H11 C4 H12 107.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.355      
2 N -0.355      
3 C -0.393      
4 C -0.393      
5 H 0.305      
6 H 0.305      
7 H 0.158      
8 H 0.131      
9 H 0.153      
10 H 0.158      
11 H 0.131      
12 H 0.153      


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 1.713 1.713
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.084 -1.854 0.000
y -1.854 -25.928 0.000
z 0.000 0.000 -30.203
Traceless
 xyz
x 3.982 -1.854 0.000
y -1.854 1.216 0.000
z 0.000 0.000 -5.197
Polar
3z2-r2-10.395
x2-y21.844
xy-1.854
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.644 -0.121 0.000
y -0.121 7.084 0.000
z 0.000 0.000 6.159


<r2> (average value of r2) Å2
<r2> 91.659
(<r2>)1/2 9.574