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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-189.550374
Energy at 298.15K-189.560690
Nuclear repulsion energy134.691361
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/6-31G
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 3555 3377 0.03      
2 A 3160 3003 2.87      
3 A 3111 2956 10.90      
4 A 3022 2871 106.40      
5 A 1593 1514 2.50      
6 A 1585 1506 0.85      
7 A 1562 1484 0.00      
8 A 1513 1438 0.02      
9 A 1283 1219 16.79      
10 A 1179 1120 2.09      
11 A 1134 1077 0.97      
12 A 950 903 45.07      
13 A 671 637 182.73      
14 A 354 336 11.22      
15 A 288 274 2.04      
16 A 181 172 0.03      
17 B 3571 3393 0.22      
18 B 3160 3002 52.43      
19 B 3111 2956 74.38      
20 B 3007 2857 8.70      
21 B 1591 1511 10.64      
22 B 1554 1476 14.18      
23 B 1514 1439 0.11      
24 B 1501 1426 0.48      
25 B 1199 1139 4.70      
26 B 1169 1110 24.39      
27 B 1020 969 0.86      
28 B 716 680 49.33      
29 B 508 483 5.52      
30 B 222 211 1.88      

Unscaled Zero Point Vibrational Energy (zpe) 24490.6 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 23268.5 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/6-31G
ABC
0.49011 0.17688 0.14640

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.164 0.703 -0.679
N2 0.164 -0.703 -0.679
C3 0.164 1.486 0.537
C4 -0.164 -1.486 0.537
H5 -1.132 0.811 -0.974
H6 1.132 -0.811 -0.974
H7 -0.131 2.526 0.351
H8 -0.328 1.143 1.464
H9 1.251 1.458 0.691
H10 0.131 -2.526 0.351
H11 0.328 -1.143 1.464
H12 -1.251 -1.458 0.691

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.44461.48262.50391.01742.01492.09322.19412.10883.40192.87132.7796
N21.44462.50391.48262.01491.01743.40192.87132.77962.09322.19412.1088
C31.48262.50392.98932.10232.91431.09691.10461.09754.01562.79193.2692
C42.50391.48262.98932.91432.10234.01562.79193.26921.09691.10461.0975
H51.01742.01492.10232.91432.78462.38732.58942.97803.80523.44882.8164
H62.01491.01742.91432.10232.78463.80523.44882.81642.38732.58942.9780
H72.09323.40191.09694.01562.38733.80521.78671.77885.05783.86094.1515
H82.19412.87131.10462.79192.58943.44881.78671.78573.86092.37742.8654
H92.10882.77961.09753.26922.97802.81641.77881.78574.15152.86543.8410
H103.40192.09324.01561.09693.80522.38735.05783.86094.15151.78671.7788
H112.87132.19412.79191.10463.44882.58943.86092.37742.86541.78671.7857
H122.77962.10883.26921.09752.81642.97804.15152.86543.84101.77881.7857

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 117.605 N1 N2 H6 108.601
N1 C3 H7 107.539 N1 C3 H8 115.223
N1 C3 H9 108.725 N2 N1 C3 117.605
N2 N1 H5 108.601 N2 C4 H10 107.539
N2 C4 H11 115.223 N2 C4 H12 108.725
C3 N1 H5 113.158 C4 N2 H6 113.158
H7 C3 H8 108.498 H7 C3 H9 108.306
H8 C3 H9 108.364 H10 C4 H11 108.498
H10 C4 H12 108.306 H11 C4 H12 108.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability