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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-190.150256
Energy at 298.15K-190.160709
Nuclear repulsion energy137.913506
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/cc-pVTZ
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 3566 3385 0.78      
2 A 3165 3005 1.50      
3 A 3128 2970 8.18      
4 A 3060 2905 89.56      
5 A 1556 1477 2.18      
6 A 1542 1464 0.00      
7 A 1517 1440 0.05      
8 A 1459 1385 0.15      
9 A 1274 1209 13.28      
10 A 1170 1111 0.94      
11 A 1155 1097 0.42      
12 A 950 902 16.82      
13 A 754 716 134.21      
14 A 342 324 8.32      
15 A 326 309 0.95      
16 A 189 179 0.68      
17 B 3585 3403 3.30      
18 B 3165 3005 38.34      
19 B 3127 2969 50.64      
20 B 3047 2893 6.87      
21 B 1545 1467 12.58      
22 B 1511 1435 15.58      
23 B 1460 1386 0.27      
24 B 1448 1374 0.46      
25 B 1189 1128 2.69      
26 B 1149 1091 17.89      
27 B 1047 994 0.21      
28 B 786 746 33.96      
29 B 510 484 2.40      
30 B 228 217 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 24473.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 23235.5 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/cc-pVTZ
ABC
0.49572 0.19188 0.15664

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.156 0.691 -0.688
N2 0.156 -0.691 -0.688
C3 0.156 1.413 0.532
C4 -0.156 -1.413 0.532
H5 -1.142 0.760 -0.892
H6 1.142 -0.760 -0.892
H7 -0.098 2.457 0.379
H8 -0.358 1.063 1.427
H9 1.226 1.356 0.711
H10 0.098 -2.457 0.379
H11 0.358 -1.063 1.427
H12 -1.226 -1.356 0.711

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41761.45162.43261.00921.95822.06392.15702.07613.33402.79582.7004
N21.41762.43261.45161.95821.00923.33402.79582.70042.06392.15702.0761
C31.45162.43262.84402.03532.77911.08501.09061.08633.87382.64103.1007
C42.43261.45162.84402.77912.03533.87382.64103.10071.08501.09061.0863
H51.00921.95822.03532.77912.74402.36382.46732.92163.67483.30992.6559
H61.95821.00922.77912.03532.74403.67483.30992.65592.36382.46732.9216
H72.06393.33401.08503.87382.36383.67481.76331.75394.91793.70093.9903
H82.15702.79581.09062.64102.46733.30991.76331.76383.70092.24352.6682
H92.07612.70041.08633.10072.92162.65591.75391.76383.99032.66823.6569
H103.33402.06393.87381.08503.67482.36384.91793.70093.99031.76331.7539
H112.79582.15702.64101.09063.30992.46733.70092.24352.66821.76331.7638
H122.70042.07613.10071.08632.65592.92163.99032.66823.65691.75391.7638

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 115.948 N1 N2 H6 106.375
N1 C3 H7 108.040 N1 C3 H8 115.361
N1 C3 H9 108.927 N2 N1 C3 115.948
N2 N1 H5 106.375 N2 C4 H10 108.040
N2 C4 H11 115.361 N2 C4 H12 108.927
C3 N1 H5 110.310 C4 N2 H6 110.310
H7 C3 H8 108.283 H7 C3 H9 107.753
H8 C3 H9 108.236 H10 C4 H11 108.283
H10 C4 H12 107.753 H11 C4 H12 108.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability