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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-189.946088
Energy at 298.15K-189.956553
Nuclear repulsion energy136.657739
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 QCISD/6-31+G**
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 3593 3397 0.59      
2 A 3184 3010 2.41      
3 A 3143 2971 11.98      
4 A 3069 2902 106.26      
5 A 1577 1491 2.52      
6 A 1567 1481 0.19      
7 A 1539 1455 0.28      
8 A 1492 1411 0.23      
9 A 1291 1221 12.52      
10 A 1186 1121 0.21      
11 A 1163 1099 0.88      
12 A 954 902 25.82      
13 A 770 728 142.32      
14 A 344 325 8.88      
15 A 320 302 0.03      
16 A 193 183 0.56      
17 B 3608 3411 2.35      
18 B 3184 3010 55.80      
19 B 3142 2971 66.24      
20 B 3056 2889 8.80      
21 B 1563 1478 12.23      
22 B 1535 1451 12.60      
23 B 1492 1410 1.85      
24 B 1476 1395 0.01      
25 B 1202 1137 2.43      
26 B 1163 1099 21.82      
27 B 1046 989 0.05      
28 B 798 754 35.40      
29 B 518 490 2.16      
30 B 231 218 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 24699.1 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 23350.5 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 QCISD/6-31+G**
ABC
0.49118 0.18676 0.15277

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.155 0.697 -0.689
N2 0.155 -0.697 -0.689
C3 0.155 1.437 0.537
C4 -0.155 -1.437 0.537
H5 -1.139 0.778 -0.918
H6 1.139 -0.778 -0.918
H7 -0.103 2.482 0.363
H8 -0.374 1.094 1.434
H9 1.229 1.378 0.723
H10 0.103 -2.482 0.363
H11 0.374 -1.094 1.434
H12 -1.229 -1.378 0.723

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42851.46472.46121.01381.97532.07282.17062.09123.35912.82752.7307
N21.42852.46121.46471.97531.01383.35912.82752.73072.07282.17062.0912
C31.46472.46122.89062.05522.82651.09061.09621.09183.92362.69423.1424
C42.46121.46472.89062.82652.05523.92362.69423.14241.09061.09621.0918
H51.01381.97532.05522.82652.75862.37082.49272.94293.71633.36492.7110
H61.97531.01382.82652.05522.75863.71633.36492.71102.37082.49272.9429
H72.07283.35911.09063.92362.37083.71631.77411.76694.96913.76374.0377
H82.17062.82751.09622.69422.49273.36491.77411.77613.76372.31272.7106
H92.09122.73071.09183.14242.94292.71101.76691.77614.03772.71063.6930
H103.35912.07283.92361.09063.71632.37084.96913.76374.03771.77411.7669
H112.82752.17062.69421.09623.36492.49273.76372.31272.71061.77411.7761
H122.73072.09123.14241.09182.71102.94294.03772.71063.69301.76691.7761

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 116.567 N1 N2 H6 106.727
N1 C3 H7 107.515 N1 C3 H8 115.137
N1 C3 H9 108.894 N2 N1 C3 116.567
N2 N1 H5 106.727 N2 C4 H10 107.515
N2 C4 H11 115.137 N2 C4 H12 108.894
C3 N1 H5 110.721 C4 N2 H6 110.721
H7 C3 H8 108.439 H7 C3 H9 108.117
H8 C3 H9 108.537 H10 C4 H11 108.439
H10 C4 H12 108.117 H11 C4 H12 108.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability