return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-189.940929
Energy at 298.15K-189.951411
Nuclear repulsion energy136.807659
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 CCD/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 3611 3402 0.74      
2 A 3198 3014 2.40      
3 A 3158 2975 12.45      
4 A 3082 2904 99.62      
5 A 1584 1493 2.57      
6 A 1571 1481 0.23      
7 A 1544 1455 0.16      
8 A 1498 1411 0.17      
9 A 1299 1224 13.12      
10 A 1195 1126 0.15      
11 A 1169 1102 0.80      
12 A 958 903 23.76      
13 A 776 731 146.20      
14 A 346 326 9.06      
15 A 321 302 0.02      
16 A 194 183 0.57      
17 B 3626 3417 2.71      
18 B 3198 3014 53.19      
19 B 3156 2974 64.20      
20 B 3070 2893 8.26      
21 B 1567 1477 12.89      
22 B 1540 1451 12.96      
23 B 1499 1412 1.96      
24 B 1482 1397 0.09      
25 B 1208 1138 2.70      
26 B 1168 1100 22.12      
27 B 1055 994 0.04      
28 B 799 753 35.51      
29 B 522 491 2.25      
30 B 232 218 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 24811.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 23380.1 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 CCD/6-31+G**
ABC
0.49240 0.18716 0.15310

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.154 0.696 -0.688
N2 0.154 -0.696 -0.688
C3 0.154 1.436 0.536
C4 -0.154 -1.436 0.536
H5 -1.137 0.778 -0.918
H6 1.137 -0.778 -0.918
H7 -0.099 2.481 0.362
H8 -0.376 1.095 1.432
H9 1.227 1.375 0.725
H10 0.099 -2.481 0.362
H11 0.376 -1.095 1.432
H12 -1.227 -1.375 0.725

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42601.46302.45801.01281.97362.07132.16832.08953.35552.82552.7267
N21.42602.45801.46301.97361.01283.35552.82552.72672.07132.16832.0895
C31.46302.45802.88772.05332.82521.08991.09541.09113.92082.69383.1372
C42.45801.46302.88772.82522.05333.92082.69383.13721.08991.09541.0911
H51.01281.97362.05332.82522.75612.36962.49052.94073.71353.36522.7099
H61.97361.01282.82522.05332.75613.71353.36522.70992.36962.49052.9407
H72.07133.35551.08993.92082.36963.71351.77261.76534.96603.76324.0336
H82.16832.82551.09542.69382.49053.36521.77261.77473.76322.31632.7063
H92.08952.72671.09113.13722.94072.70991.76531.77474.03362.70633.6856
H103.35552.07133.92081.08993.71352.36964.96603.76324.03361.77261.7653
H112.82552.16832.69381.09543.36522.49053.76322.31632.70631.77261.7747
H122.72672.08953.13721.09112.70992.94074.03362.70633.68561.76531.7747

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 116.598 N1 N2 H6 106.820
N1 C3 H7 107.564 N1 C3 H8 115.133
N1 C3 H9 108.924 N2 N1 C3 116.598
N2 N1 H5 106.820 N2 C4 H10 107.564
N2 C4 H11 115.133 N2 C4 H12 108.924
C3 N1 H5 110.752 C4 N2 H6 110.752
H7 C3 H8 108.418 H7 C3 H9 108.079
H8 C3 H9 108.519 H10 C4 H11 108.418
H10 C4 H12 108.079 H11 C4 H12 108.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability