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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-189.590471
Energy at 298.15K-189.600763
Nuclear repulsion energy134.482803
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/6-31G
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 3519 3391 0.43      
2 A 3095 2982 3.12      
3 A 3049 2938 7.66      
4 A 2969 2861 107.99      
5 A 1581 1523 2.49      
6 A 1568 1511 0.68      
7 A 1541 1485 0.00      
8 A 1495 1441 0.01      
9 A 1273 1227 18.84      
10 A 1166 1123 1.50      
11 A 1126 1085 0.58      
12 A 944 910 47.41      
13 A 674 649 176.83      
14 A 349 336 11.36      
15 A 289 278 1.44      
16 A 179 172 0.07      
17 B 3534 3405 0.48      
18 B 3095 2982 57.29      
19 B 3049 2938 78.55      
20 B 2954 2847 9.51      
21 B 1567 1510 10.15      
22 B 1533 1477 13.57      
23 B 1506 1451 0.07      
24 B 1484 1430 0.63      
25 B 1188 1145 4.77      
26 B 1156 1114 24.91      
27 B 1010 973 1.10      
28 B 719 692 47.40      
29 B 508 489 4.90      
30 B 218 211 1.73      

Unscaled Zero Point Vibrational Energy (zpe) 24167.9 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 23288.2 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/6-31G
ABC
0.48728 0.17683 0.14613

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.163 0.704 -0.682
N2 0.163 -0.704 -0.682
C3 0.163 1.485 0.538
C4 -0.163 -1.485 0.538
H5 -1.133 0.812 -0.976
H6 1.133 -0.812 -0.976
H7 -0.125 2.531 0.351
H8 -0.339 1.143 1.466
H9 1.253 1.451 0.701
H10 0.125 -2.531 0.351
H11 0.339 -1.143 1.466
H12 -1.253 -1.451 0.701

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.44561.48502.50631.01872.01582.09912.19942.11503.40842.87712.7827
N21.44562.50631.48502.01581.01873.40842.87712.78272.09912.19942.1150
C31.48502.50632.98802.10352.91681.10111.10881.10204.02072.79263.2638
C42.50631.48502.98802.91682.10354.02072.79263.26381.10111.10881.1020
H51.01872.01582.10352.91682.78712.39402.58892.98463.81023.45662.8187
H62.01581.01872.91682.10352.78713.81023.45662.81872.39402.58892.9846
H72.09913.40841.10114.02072.39403.81021.79321.78515.06843.86764.1536
H82.19942.87711.10882.79262.58893.45661.79321.79243.86762.38432.8552
H92.11502.78271.10203.26382.98462.81871.78511.79244.15362.85523.8341
H103.40842.09914.02071.10113.81022.39405.06843.86764.15361.79321.7851
H112.87712.19942.79261.10883.45662.58893.86762.38432.85521.79321.7924
H122.78272.11503.26381.10202.81872.98464.15362.85523.83411.78511.7924

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 117.560 N1 N2 H6 108.529
N1 C3 H7 107.592 N1 C3 H8 115.211
N1 C3 H9 108.781 N2 N1 C3 117.560
N2 N1 H5 108.529 N2 C4 H10 107.592
N2 C4 H11 115.211 N2 C4 H12 108.781
C3 N1 H5 112.983 C4 N2 H6 112.983
H7 C3 H8 108.474 H7 C3 H9 108.245
H8 C3 H9 108.346 H10 C4 H11 108.474
H10 C4 H12 108.245 H11 C4 H12 108.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability