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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-189.891776
Energy at 298.15K-189.902293
HF Energy-189.267584
Nuclear repulsion energy137.051096
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 MP2/6-311G*
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 3576 3398 0.01      
2 A 3172 3014 2.37      
3 A 3129 2974 14.54      
4 A 3046 2895 92.62      
5 A 1595 1516 1.12      
6 A 1563 1485 1.27      
7 A 1530 1454 0.15      
8 A 1484 1411 0.55      
9 A 1301 1236 17.46      
10 A 1178 1119 0.25      
11 A 1157 1099 0.41      
12 A 961 914 28.95      
13 A 776 738 147.23      
14 A 348 331 8.73      
15 A 337 320 0.85      
16 A 201 191 0.93      
17 B 3593 3414 0.79      
18 B 3172 3014 49.45      
19 B 3128 2973 63.33      
20 B 3032 2881 9.46      
21 B 1558 1480 14.27      
22 B 1527 1451 18.66      
23 B 1496 1422 0.05      
24 B 1471 1398 2.06      
25 B 1196 1137 3.95      
26 B 1165 1107 22.02      
27 B 1046 994 0.16      
28 B 814 773 39.03      
29 B 518 492 2.45      
30 B 237 225 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 24652.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 23427.2 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 MP2/6-311G*
ABC
0.49047 0.18914 0.15439

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.159 0.684 -0.690
N2 0.159 -0.684 -0.690
C3 0.159 1.419 0.534
C4 -0.159 -1.419 0.534
H5 -1.144 0.788 -0.905
H6 1.144 -0.788 -0.905
H7 -0.092 2.467 0.365
H8 -0.364 1.080 1.441
H9 1.234 1.356 0.724
H10 0.092 -2.467 0.365
H11 0.364 -1.080 1.441
H12 -1.234 -1.356 0.724

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40511.46312.43391.01341.97762.07292.17752.09583.33302.81592.7056
N21.40512.43391.46311.97761.01343.33302.81592.70562.07292.17752.0958
C31.46312.43392.85582.04142.81271.09121.10041.09333.89062.66633.1112
C42.43391.46312.85582.81272.04143.89062.66633.11121.09121.10041.0933
H51.01341.97762.04142.81272.77802.35372.48932.93783.70613.35652.6941
H61.97761.01342.81272.04142.77803.70613.35652.69412.35372.48932.9378
H72.07293.33301.09123.89062.35373.70611.77691.76654.93823.73504.0069
H82.17752.81591.10042.66632.48933.35651.77691.77343.73502.27962.6847
H92.09582.70561.09333.11122.93782.69411.76651.77344.00692.68473.6676
H103.33302.07293.89061.09123.70612.35374.93823.73504.00691.77691.7665
H112.81592.17752.66631.10043.35652.48933.73502.27962.68471.77691.7734
H122.70562.09583.11121.09332.69412.93784.00692.68473.66761.76651.7734

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 116.098 N1 N2 H6 108.630
N1 C3 H7 107.602 N1 C3 H8 115.573
N1 C3 H9 109.274 N2 N1 C3 116.098
N2 N1 H5 108.630 N2 C4 H10 107.602
N2 C4 H11 115.573 N2 C4 H12 109.274
C3 N1 H5 109.704 C4 N2 H6 109.704
H7 C3 H8 108.344 H7 C3 H9 107.929
H8 C3 H9 107.883 H10 C4 H11 108.344
H10 C4 H12 107.929 H11 C4 H12 107.883
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability