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

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-189.932418
Energy at 298.15K-189.942936
Nuclear repulsion energy136.905084
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 CCD/6-311G*
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 3568 3408 0.28      
2 A 3132 2992 2.90      
3 A 3093 2954 12.39      
4 A 3020 2885 89.37      
5 A 1610 1537 1.05      
6 A 1555 1485 1.22      
7 A 1524 1456 0.21      
8 A 1485 1418 0.34      
9 A 1309 1251 18.63      
10 A 1191 1138 0.00      
11 A 1158 1106 0.49      
12 A 962 918 26.50      
13 A 788 753 143.50      
14 A 348 332 8.55      
15 A 332 318 0.78      
16 A 200 191 1.01      
17 B 3584 3424 0.75      
18 B 3132 2991 55.36      
19 B 3092 2954 68.98      
20 B 3006 2871 8.25      
21 B 1552 1482 13.49      
22 B 1522 1454 16.84      
23 B 1506 1438 0.19      
24 B 1474 1408 2.24      
25 B 1201 1147 3.76      
26 B 1166 1113 22.67      
27 B 1051 1004 0.08      
28 B 819 782 36.64      
29 B 523 500 2.38      
30 B 234 223 1.08      

Unscaled Zero Point Vibrational Energy (zpe) 24568.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 23465.3 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 CCD/6-311G*
ABC
0.49016 0.18857 0.15397

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.155 0.694 -0.691
N2 0.155 -0.694 -0.691
C3 0.155 1.428 0.536
C4 -0.155 -1.428 0.536
H5 -1.142 0.771 -0.904
H6 1.142 -0.771 -0.904
H7 -0.085 2.482 0.363
H8 -0.384 1.093 1.435
H9 1.231 1.357 0.732
H10 0.085 -2.482 0.363
H11 0.384 -1.093 1.435
H12 -1.231 -1.357 0.732

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42211.46302.45111.01241.96802.07742.17532.09463.35532.82892.7188
N21.42212.45111.46301.96801.01243.35532.82892.71882.07742.17532.0946
C31.46302.45112.87252.04552.80721.09491.10071.09603.91462.68583.1170
C42.45111.46302.87252.80722.04553.91462.68583.11701.09491.10071.0960
H51.01241.96802.04552.80722.75572.37722.47892.94103.70043.35692.6858
H61.96801.01242.80722.04552.75573.70043.35692.68582.37722.47892.9410
H72.07743.35531.09493.91462.37723.70041.78031.76994.96753.76134.0239
H82.17532.82891.10072.68582.47893.35691.78031.78083.76132.31622.6853
H92.09462.71881.09603.11702.94102.68581.76991.78084.02392.68533.6643
H103.35532.07743.91461.09493.70042.37724.96753.76134.02391.78031.7699
H112.82892.17532.68581.10073.35692.47893.76132.31622.68531.78031.7808
H122.71882.09463.11701.09602.68582.94104.02392.68533.66431.76991.7808

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 116.323 N1 N2 H6 106.667
N1 C3 H7 107.741 N1 C3 H8 115.372
N1 C3 H9 109.039 N2 N1 C3 116.323
N2 N1 H5 106.667 N2 C4 H10 107.741
N2 C4 H11 115.372 N2 C4 H12 109.039
C3 N1 H5 110.122 C4 N2 H6 110.122
H7 C3 H8 108.352 H7 C3 H9 107.767
H8 C3 H9 108.327 H10 C4 H11 108.352
H10 C4 H12 107.767 H11 C4 H12 108.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability