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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-188.560041
Energy at 298.15K-188.570386
Nuclear repulsion energy134.868682
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 CID/3-21G*
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 3538 3292 1.66      
2 A 3186 2964 2.09      
3 A 3150 2931 9.19      
4 A 3084 2870 76.07      
5 A 1640 1526 1.75      
6 A 1608 1496 0.02      
7 A 1605 1494 1.47      
8 A 1540 1433 0.06      
9 A 1303 1212 20.25      
10 A 1193 1110 1.64      
11 A 1133 1054 0.07      
12 A 968 900 51.34      
13 A 698 649 143.48      
14 A 336 313 11.28      
15 A 309 288 0.00      
16 A 167 155 0.90      
17 B 3554 3307 0.01      
18 B 3186 2964 48.49      
19 B 3149 2930 64.62      
20 B 3068 2855 7.14      
21 B 1633 1519 9.41      
22 B 1605 1493 16.85      
23 B 1527 1421 1.43      
24 B 1516 1411 0.07      
25 B 1213 1129 4.28      
26 B 1176 1095 30.43      
27 B 1013 942 2.14      
28 B 767 714 39.42      
29 B 496 461 4.27      
30 B 227 212 1.46      

Unscaled Zero Point Vibrational Energy (zpe) 24792.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 23069.4 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 CID/3-21G*
ABC
0.47637 0.18151 0.14832

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.163 0.714 -0.700
N2 0.163 -0.714 -0.700
C3 0.163 1.456 0.548
C4 -0.163 -1.456 0.548
H5 -1.148 0.794 -0.939
H6 1.148 -0.794 -0.939
H7 -0.094 2.504 0.383
H8 -0.353 1.107 1.450
H9 1.240 1.390 0.715
H10 0.094 -2.504 0.383
H11 0.353 -1.107 1.450
H12 -1.240 -1.390 0.715

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.46491.48792.50351.01622.01212.09312.19382.10383.40522.86472.7543
N21.46492.50351.48792.01211.01623.40522.86472.75432.09312.19382.1038
C31.48792.50352.93122.08972.87101.09151.09681.09153.96492.72473.1774
C42.50351.48792.93122.87102.08973.96492.72473.17741.09151.09681.0915
H51.01622.01212.08972.87102.79062.40462.53692.96473.76353.40202.7407
H62.01211.01622.87102.08972.79063.76353.40202.74072.40462.53692.9647
H72.09313.40521.09153.96492.40463.76351.77741.76975.01233.79274.0726
H82.19382.86471.09682.72472.53693.40201.77741.77683.79272.32482.7496
H92.10382.75431.09153.17742.96472.74071.76971.77684.07262.74963.7243
H103.40522.09313.96491.09153.76352.40465.01233.79274.07261.77741.7697
H112.86472.19382.72471.09683.40202.53693.79272.32482.74961.77741.7768
H122.75432.10383.17741.09152.74072.96474.07262.74963.72431.76971.7768

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 115.952 N1 N2 H6 106.986
N1 C3 H7 107.479 N1 C3 H8 115.324
N1 C3 H9 108.319 N2 N1 C3 115.952
N2 N1 H5 106.986 N2 C4 H10 107.479
N2 C4 H11 115.324 N2 C4 H12 108.319
C3 N1 H5 111.746 C4 N2 H6 111.746
H7 C3 H8 108.626 H7 C3 H9 108.319
H8 C3 H9 108.583 H10 C4 H11 108.626
H10 C4 H12 108.319 H11 C4 H12 108.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability