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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-189.916524
Energy at 298.15K-189.926997
Nuclear repulsion energy136.995038
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=FULL/6-31+G**
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 3602 3383 1.35      
2 A 3222 3026 1.86      
3 A 3178 2985 14.05      
4 A 3091 2903 100.91      
5 A 1573 1477 2.32      
6 A 1561 1466 0.62      
7 A 1539 1446 0.08      
8 A 1488 1398 0.06      
9 A 1286 1208 11.42      
10 A 1182 1110 0.77      
11 A 1165 1094 0.82      
12 A 955 897 24.33      
13 A 762 716 152.26      
14 A 346 325 9.41      
15 A 324 304 0.00      
16 A 196 184 0.46      
17 B 3619 3399 4.69      
18 B 3222 3026 43.31      
19 B 3177 2983 54.36      
20 B 3079 2892 9.51      
21 B 1565 1470 14.07      
22 B 1535 1442 14.95      
23 B 1484 1394 1.59      
24 B 1470 1380 0.25      
25 B 1200 1127 3.12      
26 B 1163 1093 20.31      
27 B 1049 985 0.08      
28 B 789 741 37.88      
29 B 517 485 2.29      
30 B 234 220 1.14      

Unscaled Zero Point Vibrational Energy (zpe) 24785.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 23278.9 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=FULL/6-31+G**
ABC
0.49322 0.18789 0.15364

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.154 0.696 -0.687
N2 0.154 -0.696 -0.687
C3 0.154 1.432 0.536
C4 -0.154 -1.432 0.536
H5 -1.138 0.777 -0.919
H6 1.138 -0.777 -0.919
H7 -0.106 2.475 0.365
H8 -0.369 1.087 1.432
H9 1.227 1.377 0.718
H10 0.106 -2.475 0.365
H11 0.369 -1.087 1.432
H12 -1.227 -1.377 0.718

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42531.46042.45421.01341.97252.06722.16612.08443.35052.81882.7237
N21.42532.45421.46041.97251.01343.35052.81882.72372.06722.16612.0844
C31.46042.45422.88082.05322.82181.08821.09401.08923.91082.68283.1353
C42.45421.46042.88082.82182.05323.91082.68283.13531.08821.09401.0892
H51.01341.97252.05322.82182.75472.36542.49362.93773.71043.35772.7064
H61.97251.01342.82182.05322.75473.71043.35772.70642.36542.49362.9377
H72.06723.35051.08823.91082.36543.71041.77031.76284.95393.74884.0266
H82.16612.81881.09402.68282.49363.35771.77031.77243.74882.29632.7052
H92.08442.72371.08923.13532.93772.70641.76281.77244.02662.70523.6881
H103.35052.06723.91081.08823.71042.36544.95393.74884.02661.77031.7628
H112.81882.16612.68281.09403.35772.49363.74882.29632.70521.77031.7724
H122.72372.08443.13531.08922.70642.93774.02662.70523.68811.76281.7724

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 116.516 N1 N2 H6 106.742
N1 C3 H7 107.507 N1 C3 H8 115.230
N1 C3 H9 108.804 N2 N1 C3 116.516
N2 N1 H5 106.742 N2 C4 H10 107.507
N2 C4 H11 115.230 N2 C4 H12 108.804
C3 N1 H5 110.897 C4 N2 H6 110.897
H7 C3 H8 108.434 H7 C3 H9 108.113
H8 C3 H9 108.547 H10 C4 H11 108.434
H10 C4 H12 108.113 H11 C4 H12 108.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability