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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-189.863551
Energy at 298.15K-189.874025
Nuclear repulsion energy136.505515
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 CCSD/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 3516 3320 0.70      
2 A 3150 2975 2.37      
3 A 3111 2938 12.41      
4 A 3041 2872 85.62      
5 A 1589 1500 1.55      
6 A 1570 1482 0.84      
7 A 1541 1455 0.01      
8 A 1496 1412 0.01      
9 A 1302 1230 19.23      
10 A 1187 1121 0.19      
11 A 1162 1097 0.35      
12 A 964 910 31.28      
13 A 775 732 134.56      
14 A 347 327 8.54      
15 A 332 313 0.71      
16 A 188 177 1.12      
17 B 3533 3336 0.83      
18 B 3150 2975 52.72      
19 B 3110 2937 68.27      
20 B 3027 2858 6.70      
21 B 1564 1477 10.88      
22 B 1536 1451 13.30      
23 B 1495 1412 0.70      
24 B 1480 1397 0.41      
25 B 1203 1136 2.36      
26 B 1167 1102 26.82      
27 B 1050 991 0.11      
28 B 828 782 35.96      
29 B 519 490 2.27      
30 B 236 222 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 24583.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 23214.4 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 CCSD/6-31G*
ABC
0.48950 0.18678 0.15304

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.698 -0.692
N2 0.158 -0.698 -0.692
C3 0.158 1.435 0.535
C4 -0.158 -1.435 0.535
H5 -1.156 0.760 -0.887
H6 1.156 -0.760 -0.887
H7 -0.106 2.485 0.368
H8 -0.359 1.088 1.443
H9 1.239 1.382 0.711
H10 0.106 -2.485 0.368
H11 0.359 -1.088 1.443
H12 -1.239 -1.382 0.711

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.43131.46502.46011.01921.97292.07832.17992.09493.36532.83122.7319
N21.43132.46011.46501.97291.01923.36532.83122.73192.07832.17992.0949
C31.46502.46012.88652.05002.79931.09601.10181.09703.92372.68863.1487
C42.46011.46502.88652.79932.05003.92372.68863.14871.09601.10181.0970
H51.01921.97292.05002.79932.76782.37742.48472.94613.70173.33822.6741
H61.97291.01922.79932.05002.76783.70173.33822.67412.37742.48472.9461
H72.07833.36531.09603.92372.37743.70171.78161.77384.97493.76024.0440
H82.17992.83121.10182.68862.48473.33821.78161.78263.76022.29092.7217
H92.09492.73191.09703.14872.94612.67411.77381.78264.04402.72173.7120
H103.36532.07833.92371.09603.70172.37744.97493.76024.04401.78161.7738
H112.83122.17992.68861.10183.33822.48473.76022.29092.72171.78161.7826
H122.73192.09493.14871.09702.67412.94614.04402.72173.71201.77381.7826

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 116.286 N1 N2 H6 106.015
N1 C3 H7 107.615 N1 C3 H8 115.539
N1 C3 H9 108.850 N2 N1 C3 116.286
N2 N1 H5 106.015 N2 C4 H10 107.615
N2 C4 H11 115.539 N2 C4 H12 108.850
C3 N1 H5 109.917 C4 N2 H6 109.917
H7 C3 H8 108.317 H7 C3 H9 107.958
H8 C3 H9 108.330 H10 C4 H11 108.317
H10 C4 H12 107.958 H11 C4 H12 108.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability