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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-189.859492
Energy at 298.15K-189.869976
Nuclear repulsion energy136.598270
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/6-31G*
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 3531 3342 0.53      
2 A 3161 2992 2.28      
3 A 3123 2956 13.39      
4 A 3050 2887 79.71      
5 A 1593 1508 1.63      
6 A 1572 1488 0.82      
7 A 1544 1461 0.00      
8 A 1498 1418 0.03      
9 A 1307 1237 19.20      
10 A 1195 1131 0.10      
11 A 1166 1104 0.28      
12 A 966 914 29.29      
13 A 780 738 138.31      
14 A 347 329 8.94      
15 A 332 314 0.51      
16 A 188 178 1.12      
17 B 3548 3358 0.76      
18 B 3161 2992 49.51      
19 B 3121 2954 64.82      
20 B 3036 2874 6.43      
21 B 1567 1483 11.53      
22 B 1539 1457 13.58      
23 B 1500 1420 0.66      
24 B 1484 1404 0.53      
25 B 1207 1142 2.65      
26 B 1170 1107 26.65      
27 B 1056 999 0.13      
28 B 827 783 36.38      
29 B 521 493 2.35      
30 B 236 223 1.07      

Unscaled Zero Point Vibrational Energy (zpe) 24663.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 23344.0 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/6-31G*
ABC
0.49044 0.18697 0.15321

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.157 0.697 -0.691
N2 0.157 -0.697 -0.691
C3 0.157 1.434 0.534
C4 -0.157 -1.434 0.534
H5 -1.154 0.762 -0.890
H6 1.154 -0.762 -0.890
H7 -0.104 2.485 0.366
H8 -0.362 1.089 1.442
H9 1.238 1.380 0.713
H10 0.104 -2.485 0.366
H11 0.362 -1.089 1.442
H12 -1.238 -1.380 0.713

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42901.46402.45811.01841.97182.07732.17832.09393.36272.83012.7299
N21.42902.45811.46401.97181.01843.36272.83012.72992.07732.17832.0939
C31.46402.45812.88562.04952.80081.09571.10131.09673.92292.68963.1463
C42.45811.46402.88562.80082.04953.92292.68963.14631.09571.10131.0967
H51.01841.97182.04952.80082.76582.37622.48482.94513.70163.34122.6767
H61.97181.01842.80082.04952.76583.70163.34122.67672.37622.48482.9451
H72.07733.36271.09573.92292.37623.70161.78101.77294.97383.76154.0425
H82.17832.83011.10132.68962.48483.34121.78101.78213.76152.29542.7198
H92.09392.72991.09673.14632.94512.67671.77291.78214.04252.71983.7081
H103.36272.07733.92291.09573.70162.37624.97383.76154.04251.78101.7729
H112.83012.17832.68961.10133.34122.48483.76152.29542.71981.78101.7821
H122.72992.09393.14631.09672.67672.94514.04252.71983.70811.77291.7821

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 116.348 N1 N2 H6 106.131
N1 C3 H7 107.625 N1 C3 H8 115.513
N1 C3 H9 108.869 N2 N1 C3 116.348
N2 N1 H5 106.131 N2 C4 H10 107.625
N2 C4 H11 115.513 N2 C4 H12 108.869
C3 N1 H5 110.003 C4 N2 H6 110.003
H7 C3 H8 108.323 H7 C3 H9 107.934
H8 C3 H9 108.343 H10 C4 H11 108.323
H10 C4 H12 107.934 H11 C4 H12 108.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability