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

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-188.618524
Energy at 298.15K-188.628768
Nuclear repulsion energy133.664422
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 QCISD/3-21G*
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 3387 3256 2.77      
2 A 3095 2975 1.75      
3 A 3059 2940 9.94      
4 A 2993 2877 76.35      
5 A 1598 1536 1.74      
6 A 1567 1506 0.04      
7 A 1557 1497 0.88      
8 A 1495 1437 0.05      
9 A 1270 1220 21.97      
10 A 1152 1107 2.89      
11 A 1064 1023 0.00      
12 A 953 916 60.30      
13 A 664 638 106.00      
14 A 327 314 7.87      
15 A 308 296 1.30      
16 A 158 151 1.51      
17 B 3407 3274 1.82      
18 B 3095 2975 47.27      
19 B 3059 2940 61.54      
20 B 2978 2862 6.71      
21 B 1591 1529 8.60      
22 B 1563 1502 15.75      
23 B 1480 1423 1.98      
24 B 1464 1407 0.07      
25 B 1174 1129 2.72      
26 B 1139 1095 33.51      
27 B 968 930 3.79      
28 B 777 747 32.59      
29 B 478 460 2.63      
30 B 226 217 1.08      

Unscaled Zero Point Vibrational Energy (zpe) 24023.5 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 23089.0 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 QCISD/3-21G*
ABC
0.46266 0.17978 0.14625

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.164 0.727 -0.716
N2 0.164 -0.727 -0.716
C3 0.164 1.459 0.557
C4 -0.164 -1.459 0.557
H5 -1.170 0.782 -0.913
H6 1.170 -0.782 -0.913
H7 -0.103 2.514 0.402
H8 -0.348 1.094 1.464
H9 1.249 1.395 0.716
H10 0.103 -2.514 0.402
H11 0.348 -1.094 1.464
H12 -1.249 -1.395 0.716

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.48991.50472.52951.02652.02322.10852.21792.11983.43802.88582.7799
N21.48992.52951.50472.02321.02653.43802.88582.77992.10852.21792.1198
C31.50472.52952.93702.09742.86251.09851.10371.09843.97642.71593.1885
C42.52951.50472.93702.86252.09743.97642.71593.18851.09851.10371.0984
H51.02652.02322.09742.86252.81402.42232.53392.98013.76913.38702.7198
H62.02321.02652.86252.09742.81403.76913.38702.71982.42232.53392.9801
H72.10853.43801.09853.97642.42233.76911.78971.78255.03143.78764.0850
H82.21792.88581.10372.71592.53393.38701.78971.78893.78762.29652.7501
H92.11982.77991.09843.18852.98012.71981.78251.78894.08502.75013.7441
H103.43802.10853.97641.09853.76912.42235.03143.78764.08501.78971.7825
H112.88582.21792.71591.10373.38702.53393.78762.29652.75011.78971.7889
H122.77992.11983.18851.09842.71982.98014.08502.75013.74411.78251.7889

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 115.274 N1 N2 H6 105.540
N1 C3 H7 107.156 N1 C3 H8 115.629
N1 C3 H9 108.026 N2 N1 C3 115.274
N2 N1 H5 105.540 N2 C4 H10 107.156
N2 C4 H11 115.629 N2 C4 H12 108.026
C3 N1 H5 110.489 C4 N2 H6 110.489
H7 C3 H8 108.714 H7 C3 H9 108.465
H8 C3 H9 108.653 H10 C4 H11 108.714
H10 C4 H12 108.465 H11 C4 H12 108.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability