return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-190.488151
Energy at 298.15K-190.498571
HF Energy-190.488151
Nuclear repulsion energy137.253030
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 wB97X-D/TZVP
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 3575 3414 0.08      
2 A 3134 2993 2.78      
3 A 3087 2948 4.06      
4 A 3006 2871 118.43      
5 A 1561 1491 1.99      
6 A 1529 1460 0.81      
7 A 1501 1434 0.03      
8 A 1461 1395 0.00      
9 A 1279 1221 11.54      
10 A 1168 1115 0.91      
11 A 1155 1103 0.34      
12 A 949 907 13.00      
13 A 745 711 173.20      
14 A 350 335 11.08      
15 A 300 286 0.10      
16 A 197 188 0.20      
17 B 3591 3430 3.10      
18 B 3133 2992 53.33      
19 B 3088 2949 66.59      
20 B 2993 2858 9.29      
21 B 1532 1463 13.72      
22 B 1493 1425 16.02      
23 B 1473 1407 0.20      
24 B 1450 1385 2.11      
25 B 1190 1136 5.77      
26 B 1148 1096 14.56      
27 B 1046 999 0.02      
28 B 746 712 38.03      
29 B 524 500 3.40      
30 B 222 212 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 24312.7 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 23218.6 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 wB97X-D/TZVP
ABC
0.50050 0.18721 0.15388

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.682 -0.681
N2 0.161 -0.682 -0.681
C3 0.161 1.434 0.528
C4 -0.161 -1.434 0.528
H5 -1.141 0.791 -0.909
H6 1.141 -0.791 -0.909
H7 -0.084 2.481 0.348
H8 -0.365 1.107 1.437
H9 1.235 1.370 0.722
H10 0.084 -2.481 0.348
H11 0.365 -1.107 1.437
H12 -1.235 -1.370 0.722

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40211.45882.43661.01231.97942.07342.16962.09503.33532.82212.7082
N21.40212.43661.45881.97941.01233.33532.82212.70822.07342.16962.0950
C31.45882.43662.88522.04282.82361.09061.10021.09333.91942.70643.1384
C42.43661.45882.88522.82362.04283.91942.70643.13841.09061.10021.0933
H51.01231.97942.04282.82362.77682.35672.49132.93973.71293.37282.7091
H61.97941.01232.82362.04282.77683.71293.37282.70912.35672.49132.9397
H72.07343.33531.09063.91942.35673.71291.77551.76444.96473.77664.0370
H82.16962.82211.10022.70642.49133.37281.77551.77253.77662.33172.7217
H92.09502.70821.09333.13842.93972.70911.76441.77254.03702.72173.6897
H103.33532.07343.91941.09063.71292.35674.96473.77664.03701.77551.7644
H112.82212.16962.70641.10023.37282.49133.77662.33172.72171.77551.7725
H122.70822.09503.13841.09332.70912.93974.03702.72173.68971.76441.7725

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 116.779 N1 N2 H6 109.062
N1 C3 H7 107.966 N1 C3 H8 115.239
N1 C3 H9 109.515 N2 N1 C3 116.779
N2 N1 H5 109.062 N2 C4 H10 107.966
N2 C4 H11 115.239 N2 C4 H12 109.515
C3 N1 H5 110.204 C4 N2 H6 110.204
H7 C3 H8 108.279 H7 C3 H9 107.788
H8 C3 H9 107.820 H10 C4 H11 108.279
H10 C4 H12 107.788 H11 C4 H12 107.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.264      
2 N -0.264      
3 C -0.316      
4 C -0.316      
5 H 0.215      
6 H 0.215      
7 H 0.131      
8 H 0.111      
9 H 0.123      
10 H 0.131      
11 H 0.111      
12 H 0.123      


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 1.587 1.587
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.958 -1.802 0.000
y -1.802 -25.747 0.000
z 0.000 0.000 -29.788
Traceless
 xyz
x 3.809 -1.802 0.000
y -1.802 1.126 0.000
z 0.000 0.000 -4.936
Polar
3z2-r2-9.871
x2-y21.788
xy-1.802
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.689 -0.152 0.000
y -0.152 7.026 0.000
z 0.000 0.000 5.862


<r2> (average value of r2) Å2
<r2> 91.237
(<r2>)1/2 9.552