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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-190.031655
Energy at 298.15K-190.042149
Nuclear repulsion energy137.113980
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=FULL/6-311G**
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 3571 3387 0.01      
2 A 3173 3010 2.38      
3 A 3129 2968 14.26      
4 A 3048 2892 90.33      
5 A 1563 1483 1.07      
6 A 1540 1461 1.06      
7 A 1511 1433 0.01      
8 A 1466 1391 0.04      
9 A 1288 1221 14.60      
10 A 1177 1117 0.19      
11 A 1156 1096 0.61      
12 A 958 909 22.31      
13 A 773 734 134.72      
14 A 343 326 8.11      
15 A 331 314 0.36      
16 A 193 183 1.00      
17 B 3588 3403 1.51      
18 B 3173 3009 47.17      
19 B 3128 2967 60.90      
20 B 3035 2879 8.15      
21 B 1538 1459 11.90      
22 B 1505 1427 15.11      
23 B 1468 1393 0.70      
24 B 1451 1377 0.56      
25 B 1192 1130 2.17      
26 B 1157 1097 19.76      
27 B 1045 992 0.11      
28 B 807 765 35.95      
29 B 518 491 2.35      
30 B 235 223 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 24528.3 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 23267.5 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 MP2=FULL/6-311G**
ABC
0.49174 0.18907 0.15473

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.159 0.693 -0.691
N2 0.159 -0.693 -0.691
C3 0.159 1.425 0.533
C4 -0.159 -1.425 0.533
H5 -1.152 0.757 -0.880
H6 1.152 -0.757 -0.880
H7 -0.100 2.474 0.371
H8 -0.358 1.078 1.439
H9 1.236 1.368 0.710
H10 0.100 -2.474 0.371
H11 0.358 -1.078 1.439
H12 -1.236 -1.368 0.710

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42241.46082.44651.01361.96412.07432.17322.08923.35092.81772.7153
N21.42242.44651.46081.96411.01363.35092.81772.71532.07432.17322.0892
C31.46082.44652.86792.04002.78301.09291.09901.09393.90342.66953.1269
C42.44651.46082.86792.78302.04003.90342.66953.12691.09291.09901.0939
H51.01361.96412.04002.78302.75752.37082.47192.93423.68443.32022.6552
H61.96411.01362.78302.04002.75753.68443.32022.65522.37082.47192.9342
H72.07433.35091.09293.90342.37083.68441.77681.76854.95293.73774.0209
H82.17322.81771.09902.66952.47193.32021.77681.77663.73772.27172.6987
H92.08922.71531.09393.12692.93422.65521.76851.77664.02092.69873.6875
H103.35092.07433.90341.09293.68442.37084.95293.73774.02091.77681.7685
H112.81772.17322.66951.09903.32022.47193.73772.27172.69871.77681.7766
H122.71532.08923.12691.09392.65522.93424.02092.69873.68751.76851.7766

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 116.102 N1 N2 H6 106.249
N1 C3 H7 107.770 N1 C3 H8 115.475
N1 C3 H9 108.881 N2 N1 C3 116.102
N2 N1 H5 106.249 N2 C4 H10 107.770
N2 C4 H11 115.475 N2 C4 H12 108.881
C3 N1 H5 109.738 C4 N2 H6 109.738
H7 C3 H8 108.318 H7 C3 H9 107.944
H8 C3 H9 108.224 H10 C4 H11 108.318
H10 C4 H12 107.944 H11 C4 H12 108.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability