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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-189.852757
Energy at 298.15K-189.863250
Nuclear repulsion energy136.731984
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3560 3342 0.39      
2 A 3186 2990 2.26      
3 A 3146 2953 12.37      
4 A 3073 2884 80.95      
5 A 1599 1500 1.73      
6 A 1580 1483 0.82      
7 A 1551 1456 0.01      
8 A 1505 1413 0.04      
9 A 1311 1231 19.11      
10 A 1199 1126 0.12      
11 A 1171 1099 0.27      
12 A 969 909 28.63      
13 A 783 735 140.81      
14 A 348 327 9.14      
15 A 332 312 0.53      
16 A 188 177 1.13      
17 B 3577 3358 0.83      
18 B 3185 2990 48.37      
19 B 3145 2952 63.80      
20 B 3059 2871 5.94      
21 B 1575 1478 11.93      
22 B 1546 1451 13.94      
23 B 1505 1413 0.72      
24 B 1489 1398 0.46      
25 B 1211 1137 2.73      
26 B 1173 1101 26.53      
27 B 1060 995 0.14      
28 B 827 777 37.31      
29 B 523 491 2.41      
30 B 236 221 1.08      

Unscaled Zero Point Vibrational Energy (zpe) 24806.2 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 23283.1 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 MP3/6-31G*
ABC
0.49114 0.18731 0.15351

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.696 -0.690
N2 0.158 -0.696 -0.690
C3 0.158 1.433 0.534
C4 -0.158 -1.433 0.534
H5 -1.153 0.761 -0.888
H6 1.153 -0.761 -0.888
H7 -0.106 2.481 0.367
H8 -0.357 1.086 1.441
H9 1.238 1.380 0.709
H10 0.106 -2.481 0.367
H11 0.357 -1.086 1.441
H12 -1.238 -1.380 0.709

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42831.46322.45601.01641.97042.07512.17572.09173.35922.82582.7271
N21.42832.45601.46321.97041.01643.35922.82582.72712.07512.17572.0917
C31.46322.45602.88312.04792.79731.09371.09951.09483.91782.68463.1453
C42.45601.46322.88312.79732.04793.91782.68463.14531.09371.09951.0948
H51.01641.97042.04792.79732.76312.37332.48312.94153.69753.33432.6730
H61.97041.01642.79732.04792.76313.69753.33432.67302.37332.48312.9415
H72.07513.35921.09373.91782.37333.69751.77841.77014.96663.75384.0383
H82.17572.82581.09952.68462.48313.33431.77841.77893.75382.28642.7190
H92.09172.72711.09483.14532.94152.67301.77011.77894.03832.71903.7077
H103.35922.07513.91781.09373.69752.37334.96663.75384.03831.77841.7701
H112.82582.17572.68461.09953.33432.48313.75382.28642.71901.77841.7789
H122.72712.09173.14531.09482.67302.94154.03832.71903.70771.77011.7789

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 116.288 N1 N2 H6 106.187
N1 C3 H7 107.621 N1 C3 H8 115.478
N1 C3 H9 108.862 N2 N1 C3 116.288
N2 N1 H5 106.187 N2 C4 H10 107.621
N2 C4 H11 115.478 N2 C4 H12 108.862
C3 N1 H5 110.049 C4 N2 H6 110.049
H7 C3 H8 108.359 H7 C3 H9 107.962
H8 C3 H9 108.331 H10 C4 H11 108.359
H10 C4 H12 107.962 H11 C4 H12 108.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability