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

using model chemistry: SVWN/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 SVWN/6-31G*
 hartrees
Energy at 0K-189.465725
Energy at 298.15K-189.476003
HF Energy-189.465725
Nuclear repulsion energy137.845764
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 SVWN/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 3420 3355 0.41      
2 A 3067 3009 1.44      
3 A 3003 2946 1.88      
4 A 2908 2853 128.15      
5 A 1502 1473 3.18      
6 A 1475 1447 2.32      
7 A 1447 1419 0.31      
8 A 1402 1376 0.55      
9 A 1255 1231 14.12      
10 A 1164 1142 0.94      
11 A 1107 1086 0.87      
12 A 939 921 5.88      
13 A 711 697 187.23      
14 A 342 335 14.15      
15 A 307 301 0.01      
16 A 188 185 0.29      
17 B 3436 3371 2.27      
18 B 3067 3009 33.08      
19 B 3005 2947 58.89      
20 B 2891 2836 8.80      
21 B 1485 1457 14.36      
22 B 1434 1406 18.03      
23 B 1415 1389 2.76      
24 B 1386 1360 2.55      
25 B 1156 1134 8.64      
26 B 1111 1090 7.29      
27 B 1028 1008 3.60      
28 B 714 701 46.40      
29 B 497 487 4.15      
30 B 222 218 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 23540.7 cm-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 23093.4 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 SVWN/6-31G*
ABC
0.49918 0.19189 0.15732

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.156 0.681 -0.678
N2 0.156 -0.681 -0.678
C3 0.156 1.413 0.524
C4 -0.156 -1.413 0.524
H5 -1.147 0.778 -0.924
H6 1.147 -0.778 -0.924
H7 -0.146 2.464 0.383
H8 -0.321 1.042 1.460
H9 1.251 1.403 0.684
H10 0.146 -2.464 0.383
H11 0.321 -1.042 1.460
H12 -1.251 -1.403 0.684

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.39821.44102.41431.02561.97252.07452.17402.08743.33342.78702.7202
N21.39822.41431.44101.97251.02563.33342.78702.72022.07452.17402.0874
C31.44102.41432.84262.04882.80691.10331.11441.10653.87972.63223.1522
C42.41431.44102.84262.80692.04883.87972.63223.15221.10331.11441.1065
H51.02561.97252.04882.80692.77262.35642.53642.95443.72753.33952.7123
H61.97251.02562.80692.04882.77263.72753.33952.71232.35642.53642.9544
H72.07453.33341.10333.87972.35643.72751.79301.78004.93753.69774.0338
H82.17402.78701.11442.63222.53643.33951.79301.79023.69772.18072.7285
H92.08742.72021.10653.15222.95442.71231.78001.79024.03382.72853.7600
H103.33342.07453.87971.10333.72752.35644.93753.69774.03381.79301.7800
H112.78702.17402.63221.11443.33952.53643.69772.18072.72851.79301.7902
H122.72022.08743.15221.10652.71232.95444.03382.72853.76001.78001.7902

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 116.496 N1 N2 H6 107.950
N1 C3 H7 108.517 N1 C3 H8 116.008
N1 C3 H9 109.346 N2 N1 C3 116.496
N2 N1 H5 107.950 N2 C4 H10 108.517
N2 C4 H11 116.008 N2 C4 H12 109.346
C3 N1 H5 111.212 C4 N2 H6 111.212
H7 C3 H8 107.894 H7 C3 H9 107.318
H8 C3 H9 107.432 H10 C4 H11 107.894
H10 C4 H12 107.318 H11 C4 H12 107.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.415      
2 N -0.415      
3 C -0.418      
4 C -0.418      
5 H 0.323      
6 H 0.323      
7 H 0.181      
8 H 0.152      
9 H 0.177      
10 H 0.181      
11 H 0.152      
12 H 0.177      


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 1.296 1.296
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.744 -1.868 0.000
y -1.868 -25.748 0.000
z 0.000 0.000 -29.326
Traceless
 xyz
x 3.793 -1.868 0.000
y -1.868 0.787 0.000
z 0.000 0.000 -4.580
Polar
3z2-r2-9.161
x2-y22.004
xy-1.868
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.237 -0.244 0.000
y -0.244 6.604 0.000
z 0.000 0.000 5.203


<r2> (average value of r2) Å2
<r2> 89.896
(<r2>)1/2 9.481