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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-189.545323
Energy at 298.15K-189.555639
Nuclear repulsion energy134.666263
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
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 3554 3401 0.03      
2 A 3160 3023 2.88      
3 A 3111 2976 10.95      
4 A 3021 2891 106.45      
5 A 1593 1524 2.50      
6 A 1585 1517 0.83      
7 A 1562 1494 0.00      
8 A 1513 1447 0.02      
9 A 1283 1228 16.84      
10 A 1179 1128 2.08      
11 A 1133 1084 0.97      
12 A 950 909 45.37      
13 A 671 642 182.06      
14 A 353 338 11.21      
15 A 288 275 2.01      
16 A 181 173 0.04      
17 B 3571 3416 0.22      
18 B 3160 3023 52.61      
19 B 3110 2976 74.52      
20 B 3007 2877 8.70      
21 B 1591 1522 10.60      
22 B 1554 1486 14.16      
23 B 1514 1448 0.11      
24 B 1500 1436 0.47      
25 B 1198 1147 4.68      
26 B 1168 1118 24.48      
27 B 1019 975 0.87      
28 B 717 686 49.25      
29 B 508 486 5.45      
30 B 222 212 1.87      

Unscaled Zero Point Vibrational Energy (zpe) 24487.7 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 23429.8 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
ABC
0.48994 0.17680 0.14634

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.164 0.704 -0.679
N2 0.164 -0.704 -0.679
C3 0.164 1.486 0.537
C4 -0.164 -1.486 0.537
H5 -1.132 0.810 -0.974
H6 1.132 -0.810 -0.974
H7 -0.131 2.526 0.351
H8 -0.328 1.143 1.465
H9 1.251 1.458 0.691
H10 0.131 -2.526 0.351
H11 0.328 -1.143 1.465
H12 -1.251 -1.458 0.691

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.44501.48292.50451.01752.01502.09342.19442.10913.40252.87172.7803
N21.44502.50451.48292.01501.01753.40252.87172.78032.09342.19442.1091
C31.48292.50452.99002.10252.91421.09701.10471.09764.01632.79243.2701
C42.50451.48292.99002.91422.10254.01632.79243.27011.09701.10471.0976
H51.01752.01502.10252.91422.78492.38752.58932.97823.80533.44862.8162
H62.01501.01752.91422.10252.78493.80533.44862.81622.38752.58932.9782
H72.09343.40251.09704.01632.38753.80531.78691.77905.05863.86144.1524
H82.19442.87171.10472.79242.58933.44861.78691.78593.86142.37762.8663
H92.10912.78031.09763.27012.97822.81621.77901.78594.15242.86633.8421
H103.40252.09344.01631.09703.80532.38755.05863.86144.15241.78691.7790
H112.87172.19442.79241.10473.44862.58933.86142.37762.86631.78691.7859
H122.78032.10913.27011.09762.81622.97824.15242.86633.84211.77901.7859

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 117.605 N1 N2 H6 108.575
N1 C3 H7 107.527 N1 C3 H8 115.222
N1 C3 H9 108.718 N2 N1 C3 117.605
N2 N1 H5 108.575 N2 C4 H10 107.527
N2 C4 H11 115.222 N2 C4 H12 108.718
C3 N1 H5 113.140 C4 N2 H6 113.140
H7 C3 H8 108.504 H7 C3 H9 108.313
H8 C3 H9 108.370 H10 C4 H11 108.504
H10 C4 H12 108.313 H11 C4 H12 108.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability