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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-189.988002
Energy at 298.15K-189.998453
Nuclear repulsion energy137.237003
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 MP2/6-31G(2df,p)
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 3577 3379 0.00      
2 A 3196 3019 1.31      
3 A 3157 2981 13.32      
4 A 3074 2903 65.76      
5 A 1561 1474 2.10      
6 A 1550 1464 0.19      
7 A 1520 1436 0.04      
8 A 1469 1388 0.20      
9 A 1286 1215 14.38      
10 A 1173 1108 0.46      
11 A 1155 1091 0.36      
12 A 958 905 20.16      
13 A 761 719 129.61      
14 A 345 326 7.38      
15 A 328 310 1.47      
16 A 185 174 0.82      
17 B 3596 3396 4.37      
18 B 3196 3019 30.71      
19 B 3154 2979 44.10      
20 B 3062 2892 6.48      
21 B 1547 1461 11.29      
22 B 1515 1431 14.42      
23 B 1463 1382 0.37      
24 B 1454 1373 0.37      
25 B 1190 1124 2.86      
26 B 1154 1090 21.44      
27 B 1045 987 0.28      
28 B 808 763 33.50      
29 B 509 481 2.29      
30 B 231 218 0.88      

Unscaled Zero Point Vibrational Energy (zpe) 24608.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 23242.9 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 MP2/6-31G(2df,p)
ABC
0.49208 0.18950 0.15515

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.693 -0.691
N2 0.160 -0.693 -0.691
C3 0.160 1.423 0.532
C4 -0.160 -1.423 0.532
H5 -1.155 0.752 -0.874
H6 1.155 -0.752 -0.874
H7 -0.101 2.470 0.376
H8 -0.349 1.074 1.438
H9 1.238 1.368 0.704
H10 0.101 -2.470 0.376
H11 0.349 -1.074 1.438
H12 -1.238 -1.368 0.704

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42341.45962.44401.01341.96352.07342.17112.08693.34902.81342.7121
N21.42342.44401.45961.96351.01343.34902.81342.71212.07342.17112.0869
C31.45962.44402.86322.03882.77431.09121.09651.09223.89652.66243.1262
C42.44401.45962.86322.77432.03883.89652.66243.12621.09121.09651.0922
H51.01341.96352.03882.77432.75782.37142.46972.93163.67803.30802.6442
H61.96351.01342.77432.03882.75783.67803.30802.64422.37142.46972.9316
H72.07343.34901.09123.89652.37143.67801.77211.76504.94473.72714.0166
H82.17112.81341.09652.66242.46973.30801.77211.77303.72712.25782.7006
H92.08692.71211.09223.12622.93162.64421.76501.77304.01662.70063.6900
H103.34902.07343.89651.09123.67802.37144.94473.72714.01661.77211.7650
H112.81342.17112.66241.09653.30802.46973.72712.25782.70061.77211.7730
H122.71212.08693.12621.09222.64422.93164.01662.70063.69001.76501.7730

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 115.925 N1 N2 H6 106.149
N1 C3 H7 107.882 N1 C3 H8 115.562
N1 C3 H9 108.879 N2 N1 C3 115.925
N2 N1 H5 106.149 N2 C4 H10 107.882
N2 C4 H11 115.562 N2 C4 H12 108.879
C3 N1 H5 109.741 C4 N2 H6 109.741
H7 C3 H8 108.201 H7 C3 H9 107.876
H8 C3 H9 108.201 H10 C4 H11 108.201
H10 C4 H12 107.876 H11 C4 H12 108.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability