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

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-190.094179
Energy at 298.15K-190.104592
HF Energy-189.309887
Nuclear repulsion energy137.436559
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 MP2/Def2TZVPP
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 3557 3384 0.82      
2 A 3168 3014 1.74      
3 A 3127 2975 11.19      
4 A 3048 2901 83.93      
5 A 1546 1471 1.94      
6 A 1533 1459 0.06      
7 A 1506 1433 0.05      
8 A 1455 1384 0.03      
9 A 1268 1207 12.53      
10 A 1163 1107 1.01      
11 A 1148 1092 0.84      
12 A 947 901 18.35      
13 A 751 715 131.06      
14 A 340 324 7.45      
15 A 319 303 1.60      
16 A 186 177 0.64      
17 B 3575 3402 4.08      
18 B 3168 3014 37.67      
19 B 3125 2973 48.24      
20 B 3037 2890 7.27      
21 B 1533 1458 12.75      
22 B 1501 1428 15.46      
23 B 1453 1382 0.36      
24 B 1442 1372 0.46      
25 B 1184 1127 2.81      
26 B 1147 1091 17.51      
27 B 1039 989 0.08      
28 B 788 750 32.99      
29 B 507 482 2.33      
30 B 227 216 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 24392.4 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 23209.4 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 MP2/Def2TZVPP
ABC
0.49222 0.19052 0.15544

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.683 -0.690
N2 0.158 -0.683 -0.690
C3 0.158 1.411 0.534
C4 -0.158 -1.411 0.534
H5 -1.144 0.782 -0.899
H6 1.144 -0.782 -0.899
H7 -0.099 2.456 0.375
H8 -0.360 1.061 1.434
H9 1.230 1.351 0.721
H10 0.099 -2.456 0.375
H11 0.360 -1.061 1.434
H12 -1.230 -1.351 0.721

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40271.45862.42571.01211.97092.06902.16672.08903.32492.79662.6979
N21.40272.42571.45861.97091.01213.32492.79662.69792.06902.16672.0890
C31.45862.42572.83942.03542.79861.08751.09611.08983.87022.63793.0968
C42.42571.45862.83942.79862.03543.87022.63793.09681.08751.09611.0898
H51.01211.97092.03542.79862.77062.34892.47642.92953.69453.33132.6797
H61.97091.01212.79862.03542.77063.69453.33132.67972.34892.47642.9295
H72.06903.32491.08753.87022.34893.69451.77061.76214.91533.70063.9863
H82.16672.79661.09612.63792.47643.33131.77061.76703.70062.24022.6609
H92.08902.69791.08983.09682.92952.67971.76211.76703.98632.66093.6543
H103.32492.06903.87021.08753.69452.34894.91533.70063.98631.77061.7621
H112.79662.16672.63791.09613.33132.47643.70062.24022.66091.77061.7670
H122.69792.08903.09681.08982.67972.92953.98632.66093.65431.76211.7670

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 115.919 N1 N2 H6 108.323
N1 C3 H7 107.809 N1 C3 H8 115.282
N1 C3 H9 109.258 N2 N1 C3 115.919
N2 N1 H5 108.323 N2 C4 H10 107.809
N2 C4 H11 115.282 N2 C4 H12 109.258
C3 N1 H5 109.602 C4 N2 H6 109.602
H7 C3 H8 108.360 H7 C3 H9 108.054
H8 C3 H9 107.868 H10 C4 H11 108.360
H10 C4 H12 108.054 H11 C4 H12 107.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability