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

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at G3B3
 hartrees
Energy at 0K-190.304356
Energy at 298.15K-190.315062
Nuclear repulsion energy136.338713
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 B3LYP/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 3495 3356 1.19      
2 A 3118 2994 2.74      
3 A 3074 2952 4.87      
4 A 2998 2879 124.14      
5 A 1569 1506 1.40      
6 A 1546 1485 0.83      
7 A 1519 1459 0.27      
8 A 1474 1415 0.17      
9 A 1272 1221 14.18      
10 A 1153 1107 0.36      
11 A 1131 1087 2.16      
12 A 947 909 22.61      
13 A 727 698 148.07      
14 A 338 325 10.25      
15 A 305 293 0.18      
16 A 180 173 0.67      
17 B 3512 3373 1.82      
18 B 3117 2994 59.31      
19 B 3075 2953 79.41      
20 B 2980 2862 9.56      
21 B 1548 1486 10.20      
22 B 1510 1450 13.64      
23 B 1476 1417 0.18      
24 B 1457 1399 0.90      
25 B 1182 1135 3.42      
26 B 1145 1099 20.16      
27 B 1022 981 0.01      
28 B 774 743 35.65      
29 B 506 486 2.58      
30 B 225 216 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 24186.1 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 23225.9 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 B3LYP/6-31G*
ABC
0.49710 0.18353 0.15146

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.695 -0.682
N2 0.158 -0.695 -0.682
C3 0.158 1.453 0.528
C4 -0.158 -1.453 0.528
H5 -1.149 0.770 -0.898
H6 1.149 -0.770 -0.898
H7 -0.131 2.495 0.357
H8 -0.336 1.109 1.453
H9 1.242 1.431 0.695
H10 0.131 -2.495 0.357
H11 0.336 -1.109 1.453
H12 -1.242 -1.431 0.695

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42531.46302.46541.01721.97512.07922.18202.09713.36782.83822.7547
N21.42532.46541.46301.97511.01723.36782.83822.75472.07922.18202.0971
C31.46302.46542.92252.05172.82061.09551.10291.09673.95182.72883.2094
C42.46541.46302.92252.82062.05173.95182.72883.20941.09551.10291.0967
H51.01721.97512.05172.82062.76682.36402.51012.94803.72503.35522.7176
H61.97511.01722.82062.05172.76683.72503.35522.71762.36402.51012.9480
H72.07923.36781.09553.95182.36403.72501.77891.77014.99753.79564.0938
H82.18202.83821.10292.72882.51013.35521.77891.77953.79562.31672.8006
H92.09712.75471.09673.20942.94802.71761.77011.77954.09382.80063.7888
H103.36782.07923.95181.09553.72502.36404.99753.79564.09381.77891.7701
H112.83822.18202.72881.10293.35522.51013.79562.31672.80061.77891.7795
H122.75472.09713.20941.09672.71762.94804.09382.80063.78881.77011.7795

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 117.196 N1 N2 H6 106.737
N1 C3 H7 107.849 N1 C3 H8 115.802
N1 C3 H9 109.190 N2 N1 C3 117.196
N2 N1 H5 106.737 N2 C4 H10 107.849
N2 C4 H11 115.802 N2 C4 H12 109.190
C3 N1 H5 110.355 C4 N2 H6 110.355
H7 C3 H8 108.022 H7 C3 H9 107.699
H8 C3 H9 108.007 H10 C4 H11 108.022
H10 C4 H12 107.699 H11 C4 H12 108.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.429      
2 N -0.429      
3 C -0.304      
4 C -0.304      
5 H 0.306      
6 H 0.306      
7 H 0.151      
8 H 0.128      
9 H 0.147      
10 H 0.151      
11 H 0.128      
12 H 0.147      


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 1.524 1.524
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 92.253
(<r2>)1/2 9.605