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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-189.939887
Energy at 298.15K-189.950311
Nuclear repulsion energy136.431510
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/aug-cc-pVDZ
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 3524 3415 1.44      
2 A 3166 3069 1.56      
3 A 3124 3028 12.09      
4 A 3039 2946 91.61      
5 A 1538 1491 1.03      
6 A 1516 1470 0.56      
7 A 1482 1436 0.01      
8 A 1432 1388 0.01      
9 A 1254 1216 10.81      
10 A 1150 1114 1.49      
11 A 1134 1099 0.78      
12 A 937 909 19.08      
13 A 749 726 114.56      
14 A 344 333 5.96      
15 A 322 312 1.88      
16 A 186 180 0.70      
17 B 3542 3433 2.74      
18 B 3166 3069 42.53      
19 B 3123 3027 49.59      
20 B 3028 2935 8.12      
21 B 1509 1462 12.40      
22 B 1480 1435 15.47      
23 B 1442 1398 0.30      
24 B 1419 1376 0.37      
25 B 1171 1135 3.57      
26 B 1134 1099 16.61      
27 B 1031 1000 0.22      
28 B 791 766 29.87      
29 B 505 490 2.01      
30 B 229 222 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 24234.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 23487.6 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/aug-cc-pVDZ
ABC
0.48377 0.18844 0.15349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.155 0.700 -0.698
N2 0.155 -0.700 -0.698
C3 0.155 1.425 0.540
C4 -0.155 -1.425 0.540
H5 -1.152 0.767 -0.899
H6 1.152 -0.767 -0.899
H7 -0.100 2.483 0.379
H8 -0.379 1.071 1.440
H9 1.238 1.361 0.727
H10 0.100 -2.483 0.379
H11 0.379 -1.071 1.440
H12 -1.238 -1.361 0.727

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.43471.46712.45941.01971.97582.08302.18122.09893.36982.82732.7295
N21.43472.45941.46711.97581.01973.36982.82732.72952.08302.18122.0989
C31.46712.45942.86702.05252.80551.09961.10511.10073.91132.66323.1204
C42.45941.46712.86702.80552.05253.91132.66323.12041.09961.10511.1007
H51.01971.97582.05252.80552.76882.38422.48252.95123.70993.34612.6794
H61.97581.01972.80552.05252.76883.70993.34612.67942.38422.48252.9512
H72.08303.36981.09963.91132.38423.70991.78751.78014.96913.73954.0234
H82.18122.82731.10512.66322.48253.34611.78751.79083.73952.27252.6762
H92.09892.72951.10073.12042.95122.67941.78011.79084.02342.67623.6794
H103.36982.08303.91131.09963.70992.38424.96913.73954.02341.78751.7801
H112.82732.18122.66321.10513.34612.48253.73952.27252.67621.78751.7908
H122.72952.09893.12041.10072.67942.95124.02342.67623.67941.78011.7908

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 115.887 N1 N2 H6 105.982
N1 C3 H7 107.635 N1 C3 H8 115.268
N1 C3 H9 108.812 N2 N1 C3 115.887
N2 N1 H5 105.982 N2 C4 H10 107.635
N2 C4 H11 115.268 N2 C4 H12 108.812
C3 N1 H5 109.945 C4 N2 H6 109.945
H7 C3 H8 108.346 H7 C3 H9 108.003
H8 C3 H9 108.559 H10 C4 H11 108.346
H10 C4 H12 108.003 H11 C4 H12 108.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability