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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-189.971443
Energy at 298.15K-189.981937
HF Energy-189.297102
Nuclear repulsion energy137.185660
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/TZVP
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 3567 3381 0.24      
2 A 3177 3012 2.29      
3 A 3134 2971 12.20      
4 A 3053 2894 93.33      
5 A 1561 1480 1.45      
6 A 1543 1463 0.46      
7 A 1515 1436 0.09      
8 A 1474 1397 0.02      
9 A 1283 1216 13.05      
10 A 1176 1114 0.19      
11 A 1155 1095 1.38      
12 A 957 907 25.25      
13 A 765 725 144.60      
14 A 344 326 8.06      
15 A 324 307 0.27      
16 A 202 192 0.55      
17 B 3584 3397 2.93      
18 B 3177 3011 46.67      
19 B 3133 2970 56.42      
20 B 3040 2882 7.67      
21 B 1542 1461 11.42      
22 B 1508 1429 13.53      
23 B 1473 1396 1.48      
24 B 1457 1381 0.18      
25 B 1196 1133 2.47      
26 B 1162 1102 19.36      
27 B 1043 989 0.02      
28 B 798 756 34.67      
29 B 519 492 2.48      
30 B 232 220 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 24546.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 23267.4 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/TZVP
ABC
0.49192 0.18942 0.15457

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.154 0.695 -0.690
N2 0.154 -0.695 -0.690
C3 0.154 1.424 0.535
C4 -0.154 -1.424 0.535
H5 -1.140 0.774 -0.909
H6 1.140 -0.774 -0.909
H7 -0.090 2.473 0.368
H8 -0.379 1.084 1.430
H9 1.226 1.355 0.728
H10 0.090 -2.473 0.368
H11 0.379 -1.084 1.430
H12 -1.226 -1.355 0.728

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42341.45902.44781.01271.96932.07042.16712.08563.34902.81842.7130
N21.42342.44781.45901.96931.01273.34902.81842.71302.07042.16712.0856
C31.45902.44782.86502.04542.80841.08991.09581.09093.90142.67263.1092
C42.44781.45902.86502.80842.04543.90142.67263.10921.08991.09581.0909
H51.01271.96932.04542.80842.75492.37112.47892.93473.69933.35102.6864
H61.96931.01272.80842.04542.75493.69933.35102.68642.37112.47892.9347
H72.07043.34901.08993.90142.37113.69931.77191.76364.94953.74184.0094
H82.16712.81841.09582.67262.47893.35101.77191.77313.74182.29732.6759
H92.08562.71301.09093.10922.93472.68641.76361.77314.00942.67593.6548
H103.34902.07043.90141.08993.69932.37114.94953.74184.00941.77191.7636
H112.81842.16712.67261.09583.35102.47893.74182.29732.67591.77191.7731
H122.71302.08563.10921.09092.68642.93474.00942.67593.65481.76361.7731

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 116.248 N1 N2 H6 106.663
N1 C3 H7 107.766 N1 C3 H8 115.313
N1 C3 H9 108.904 N2 N1 C3 116.248
N2 N1 H5 106.663 N2 C4 H10 107.766
N2 C4 H11 115.313 N2 C4 H12 108.904
C3 N1 H5 110.392 C4 N2 H6 110.392
H7 C3 H8 108.331 H7 C3 H9 107.939
H8 C3 H9 108.365 H10 C4 H11 108.331
H10 C4 H12 107.939 H11 C4 H12 108.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability