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

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-190.237551
Energy at 298.15K-190.247773
Nuclear repulsion energy135.911825
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 PBEPBE/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 3421 3374 1.03      
2 A 3055 3013 2.20      
3 A 3004 2963 4.65      
4 A 2915 2875 128.37      
5 A 1501 1481 1.41      
6 A 1478 1457 1.38      
7 A 1451 1431 0.09      
8 A 1406 1387 0.00      
9 A 1224 1207 12.79      
10 A 1100 1085 0.49      
11 A 1090 1075 2.68      
12 A 923 910 19.47      
13 A 694 684 140.61      
14 A 331 327 9.86      
15 A 292 288 0.23      
16 A 176 173 0.59      
17 B 3438 3391 1.92      
18 B 3055 3013 48.28      
19 B 3005 2964 69.96      
20 B 2898 2859 9.83      
21 B 1483 1462 10.64      
22 B 1440 1420 14.27      
23 B 1406 1387 0.58      
24 B 1388 1369 0.59      
25 B 1133 1118 4.80      
26 B 1101 1086 16.01      
27 B 988 975 0.46      
28 B 750 740 36.27      
29 B 491 484 2.31      
30 B 221 218 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 23428.2 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 23107.2 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 PBEPBE/6-31G**
ABC
0.49193 0.18323 0.15113

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.697 -0.687
N2 0.160 -0.697 -0.687
C3 0.160 1.451 0.529
C4 -0.160 -1.451 0.529
H5 -1.164 0.762 -0.883
H6 1.164 -0.762 -0.883
H7 -0.147 2.498 0.369
H8 -0.317 1.096 1.468
H9 1.253 1.446 0.683
H10 0.147 -2.498 0.369
H11 0.317 -1.096 1.468
H12 -1.253 -1.446 0.683

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42941.46692.46861.02481.97922.08842.19772.10603.37882.84372.7684
N21.42942.46861.46691.97921.02483.37882.84372.76842.08842.19772.1060
C31.46692.46862.92032.05422.81081.10241.11121.10413.95272.71953.2273
C42.46861.46692.92032.81082.05423.95272.71953.22731.10241.11121.1041
H51.02481.97922.05422.81082.78202.36932.52062.95963.73013.34222.7082
H61.97921.02482.81082.05422.78203.73013.34222.70822.36932.52062.9596
H72.08843.37881.10243.95272.36933.73011.78921.77935.00473.78694.1082
H82.19772.84371.11122.71952.52063.34221.78921.79003.78692.28212.8206
H92.10602.76841.10413.22732.95962.70821.77931.79004.10822.82063.8271
H103.37882.08843.95271.10243.73012.36935.00473.78694.10821.78921.7793
H112.84372.19772.71951.11123.34222.52063.78692.28212.82061.78921.7900
H122.76842.10603.22731.10412.70822.95964.10822.82063.82711.77931.7900

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 116.925 N1 N2 H6 106.332
N1 C3 H7 107.906 N1 C3 H8 116.278
N1 C3 H9 109.183 N2 N1 C3 116.925
N2 N1 H5 106.332 N2 C4 H10 107.906
N2 C4 H11 116.278 N2 C4 H12 109.183
C3 N1 H5 109.784 C4 N2 H6 109.784
H7 C3 H8 107.859 H7 C3 H9 107.486
H8 C3 H9 107.808 H10 C4 H11 107.859
H10 C4 H12 107.486 H11 C4 H12 107.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.370      
2 N -0.370      
3 C -0.235      
4 C -0.235      
5 H 0.254      
6 H 0.254      
7 H 0.125      
8 H 0.102      
9 H 0.124      
10 H 0.125      
11 H 0.102      
12 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.465 1.465
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.694 -1.699 0.000
y -1.699 -25.757 0.000
z 0.000 0.000 -29.438
Traceless
 xyz
x 3.903 -1.699 0.000
y -1.699 0.810 0.000
z 0.000 0.000 -4.713
Polar
3z2-r2-9.426
x2-y22.062
xy-1.699
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.305 -0.214 0.000
y -0.214 6.815 0.000
z 0.000 0.000 5.268


<r2> (average value of r2) Å2
<r2> 92.529
(<r2>)1/2 9.619