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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-189.587333
Energy at 298.15K-189.597647
Nuclear repulsion energy134.668181
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 3539 3395 0.33      
2 A 3107 2981 3.09      
3 A 3062 2938 8.25      
4 A 2982 2862 100.50      
5 A 1589 1525 2.62      
6 A 1572 1508 0.69      
7 A 1545 1482 0.02      
8 A 1500 1439 0.00      
9 A 1281 1229 19.06      
10 A 1172 1125 1.15      
11 A 1141 1095 0.20      
12 A 948 910 43.85      
13 A 684 656 182.67      
14 A 351 337 11.43      
15 A 290 278 1.52      
16 A 180 173 0.05      
17 B 3554 3410 0.34      
18 B 3107 2981 55.38      
19 B 3062 2938 76.45      
20 B 2968 2848 8.57      
21 B 1571 1507 10.65      
22 B 1537 1475 13.42      
23 B 1516 1455 0.09      
24 B 1490 1429 0.82      
25 B 1194 1145 5.22      
26 B 1161 1114 24.57      
27 B 1021 980 0.87      
28 B 718 689 48.78      
29 B 511 491 5.52      
30 B 218 210 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 24284.6 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 23301.0 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
0.48878 0.17735 0.14653

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 -0.162 0.702 -0.680
N2 0.162 -0.702 -0.680
C3 0.162 1.483 0.538
C4 -0.162 -1.483 0.538
H5 -1.128 0.814 -0.980
H6 1.128 -0.814 -0.980
H7 -0.122 2.529 0.348
H8 -0.343 1.144 1.464
H9 1.251 1.447 0.704
H10 0.122 -2.529 0.348
H11 0.343 -1.144 1.464
H12 -1.251 -1.447 0.704

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.44161.48272.50191.01782.01402.09712.19632.11333.40332.87392.7784
N21.44162.50191.48272.01401.01783.40332.87392.77842.09712.19632.1133
C31.48272.50192.98402.10182.91841.10071.10811.10154.01722.79113.2573
C42.50191.48272.98402.91842.10184.01722.79113.25731.10071.10811.1015
H51.01782.01402.10182.91842.78302.39132.58802.98253.80943.46032.8224
H62.01401.01782.91842.10182.78303.80943.46032.82242.39132.58802.9825
H72.09713.40331.10074.01722.39133.80941.79241.78415.06473.86684.1486
H82.19632.87391.10812.79112.58803.46031.79241.79183.86682.38832.8483
H92.11332.77841.10153.25732.98252.82241.78411.79184.14862.84833.8252
H103.40332.09714.01721.10073.80942.39135.06473.86684.14861.79241.7841
H112.87392.19632.79111.10813.46032.58803.86682.38832.84831.79241.7918
H122.77842.11333.25731.10152.82242.98254.14862.84833.82521.78411.7918

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 117.634 N1 N2 H6 108.728
N1 C3 H7 107.614 N1 C3 H8 115.159
N1 C3 H9 108.823 N2 N1 C3 117.634
N2 N1 H5 108.728 N2 C4 H10 107.614
N2 C4 H11 115.159 N2 C4 H12 108.823
C3 N1 H5 113.079 C4 N2 H6 113.079
H7 C3 H8 108.475 H7 C3 H9 108.213
H8 C3 H9 108.364 H10 C4 H11 108.475
H10 C4 H12 108.213 H11 C4 H12 108.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability