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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-189.482724
Energy at 298.15K-189.492950
Nuclear repulsion energy138.080766
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 LSDA/6-31G(2df,p)
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 3439 3384 0.06      
2 A 3055 3006 1.18      
3 A 2991 2943 2.19      
4 A 2900 2854 111.65      
5 A 1479 1455 2.55      
6 A 1441 1418 2.43      
7 A 1411 1388 0.74      
8 A 1369 1348 1.00      
9 A 1243 1224 11.66      
10 A 1156 1137 0.73      
11 A 1092 1074 0.20      
12 A 931 916 3.43      
13 A 697 685 162.77      
14 A 335 330 13.63      
15 A 294 290 0.02      
16 A 180 177 0.24      
17 B 3456 3400 2.56      
18 B 3055 3006 26.50      
19 B 2992 2944 50.55      
20 B 2885 2839 7.26      
21 B 1453 1430 12.66      
22 B 1402 1380 11.95      
23 B 1388 1365 6.81      
24 B 1354 1332 1.95      
25 B 1145 1126 6.17      
26 B 1097 1080 6.38      
27 B 1019 1003 3.52      
28 B 699 688 41.37      
29 B 495 487 3.75      
30 B 214 210 1.50      

Unscaled Zero Point Vibrational Energy (zpe) 23332.6 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 22959.3 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 LSDA/6-31G(2df,p)
ABC
0.50090 0.19247 0.15802

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.159 0.679 -0.676
N2 0.159 -0.679 -0.676
C3 0.159 1.410 0.522
C4 -0.159 -1.410 0.522
H5 -1.149 0.776 -0.916
H6 1.149 -0.776 -0.916
H7 -0.144 2.461 0.385
H8 -0.314 1.038 1.458
H9 1.254 1.401 0.677
H10 0.144 -2.461 0.385
H11 0.314 -1.038 1.458
H12 -1.254 -1.401 0.677

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.39531.43902.40861.02271.97092.07452.16962.08563.32922.77962.7127
N21.39532.40861.43901.97091.02273.32922.77962.71272.07452.16962.0856
C31.43902.40862.83832.04422.79711.10251.11291.10593.87402.62543.1500
C42.40861.43902.83832.79712.04423.87402.62543.15001.10251.11291.1059
H51.02271.97092.04422.79712.77212.35442.52972.94983.72073.32582.6995
H61.97091.02272.79712.04422.77213.72073.32582.69952.35442.52972.9498
H72.07453.32921.10253.87402.35443.72071.79041.77904.93123.68834.0291
H82.16962.77961.11292.62542.52973.32581.79041.78833.68832.16822.7275
H92.08562.71271.10593.15002.94982.69951.77901.78834.02912.72753.7601
H103.32922.07453.87401.10253.72072.35444.93123.68834.02911.79041.7790
H112.77962.16962.62541.11293.32582.52973.68832.16822.72751.79041.7883
H122.71272.08563.15001.10592.69952.94984.02912.72753.76011.77901.7883

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 116.371 N1 N2 H6 108.203
N1 C3 H7 108.696 N1 C3 H8 115.874
N1 C3 H9 109.379 N2 N1 C3 116.371
N2 N1 H5 108.203 N2 C4 H10 108.696
N2 C4 H11 115.874 N2 C4 H12 109.379
C3 N1 H5 111.153 C4 N2 H6 111.153
H7 C3 H8 107.831 H7 C3 H9 107.329
H8 C3 H9 107.411 H10 C4 H11 107.831
H10 C4 H12 107.329 H11 C4 H12 107.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.243      
2 N -0.243      
3 C -0.433      
4 C -0.433      
5 H 0.251      
6 H 0.251      
7 H 0.152      
8 H 0.125      
9 H 0.148      
10 H 0.152      
11 H 0.125      
12 H 0.148      


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 1.121 1.121
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.766 -1.743 0.000
y -1.743 -25.760 0.000
z 0.000 0.000 -29.069
Traceless
 xyz
x 3.648 -1.743 0.000
y -1.743 0.658 0.000
z 0.000 0.000 -4.306
Polar
3z2-r2-8.611
x2-y21.993
xy-1.743
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.448 -0.193 0.000
y -0.193 6.924 0.000
z 0.000 0.000 5.476


<r2> (average value of r2) Å2
<r2> 89.579
(<r2>)1/2 9.465