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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-190.504285
Energy at 298.15K-190.514561
HF Energy-190.504285
Nuclear repulsion energy136.457455
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 TPSSh/6-31G(2df,p)
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 3487 3365 0.92      
2 A 3102 2994 2.30      
3 A 3057 2950 5.37      
4 A 2977 2873 118.60      
5 A 1546 1492 1.02      
6 A 1526 1473 1.13      
7 A 1497 1445 0.16      
8 A 1451 1400 0.05      
9 A 1259 1215 12.65      
10 A 1135 1095 0.01      
11 A 1110 1071 2.54      
12 A 938 905 20.11      
13 A 724 699 122.85      
14 A 324 313 8.26      
15 A 294 284 0.00      
16 A 171 165 0.67      
17 B 3506 3383 1.17      
18 B 3102 2993 57.46      
19 B 3057 2950 76.95      
20 B 2961 2858 8.88      
21 B 1526 1473 9.14      
22 B 1491 1439 11.49      
23 B 1448 1398 0.11      
24 B 1432 1382 1.61      
25 B 1168 1127 2.61      
26 B 1131 1091 19.58      
27 B 1006 971 0.00      
28 B 780 753 29.82      
29 B 491 474 2.07      
30 B 216 208 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 23956.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 23118.4 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 TPSSh/6-31G(2df,p)
ABC
0.49227 0.18549 0.15244

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.686 -0.683
N2 0.160 -0.686 -0.683
C3 0.160 1.448 0.528
C4 -0.160 -1.448 0.528
H5 -1.149 0.786 -0.896
H6 1.149 -0.786 -0.896
H7 -0.102 2.494 0.345
H8 -0.354 1.122 1.449
H9 1.239 1.398 0.714
H10 0.102 -2.494 0.345
H11 0.354 -1.122 1.449
H12 -1.239 -1.398 0.714

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40831.46662.45371.01721.98142.08132.18552.10183.35262.84262.7316
N21.40832.45371.46661.98141.01723.35262.84262.73162.08132.18552.1018
C31.46662.45372.91342.04502.82851.09431.10411.09653.94702.73673.1771
C42.45371.46662.91342.82852.04503.94702.73673.17711.09431.10411.0965
H51.01721.98142.04502.82852.78502.35712.49962.94523.72433.37722.7156
H61.98141.01722.82852.04502.78503.72433.37722.71562.35712.49962.9452
H72.08133.35261.09433.94702.35713.72431.77981.77114.99303.80864.0723
H82.18552.84261.10412.73672.49963.37721.77981.77713.80862.35302.7705
H92.10182.73161.09653.17712.94522.71561.77111.77714.07232.77053.7372
H103.35262.08133.94701.09433.72432.35714.99303.80864.07231.77981.7711
H112.84262.18552.73671.10413.37722.49963.80862.35302.77051.77981.7771
H122.73162.10183.17711.09652.71562.94524.07232.77053.73721.77111.7771

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 117.169 N1 N2 H6 108.477
N1 C3 H7 107.840 N1 C3 H8 115.733
N1 C3 H9 109.323 N2 N1 C3 117.169
N2 N1 H5 108.477 N2 C4 H10 107.840
N2 C4 H11 115.733 N2 C4 H12 109.323
C3 N1 H5 109.505 C4 N2 H6 109.505
H7 C3 H8 108.104 H7 C3 H9 107.886
H8 C3 H9 107.705 H10 C4 H11 108.104
H10 C4 H12 107.886 H11 C4 H12 107.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability