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

using model chemistry: B1B95/6-31+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 B1B95/6-31+G**
 hartrees
Energy at 0K-190.393630
Energy at 298.15K-190.403979
Nuclear repulsion energy137.213472
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 B1B95/6-31+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 3567 3412 0.92      
2 A 3138 3002 2.07      
3 A 3089 2955 4.63      
4 A 3006 2875 135.33      
5 A 1543 1476 2.37      
6 A 1515 1450 0.71      
7 A 1486 1422 0.01      
8 A 1443 1381 0.01      
9 A 1265 1210 10.60      
10 A 1160 1109 1.35      
11 A 1136 1086 0.00      
12 A 938 897 10.38      
13 A 733 701 174.60      
14 A 340 325 10.42      
15 A 302 289 0.27      
16 A 184 176 0.15      
17 B 3583 3428 3.39      
18 B 3138 3002 49.26      
19 B 3089 2955 68.06      
20 B 2994 2864 11.27      
21 B 1519 1453 14.86      
22 B 1483 1419 17.80      
23 B 1459 1395 0.40      
24 B 1430 1368 0.96      
25 B 1177 1126 5.30      
26 B 1132 1083 14.01      
27 B 1035 990 0.40      
28 B 734 702 39.97      
29 B 510 488 3.21      
30 B 230 220 1.42      

Unscaled Zero Point Vibrational Energy (zpe) 24177.7 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 23128.4 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 B1B95/6-31+G**
ABC
0.50054 0.18714 0.15375

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.154 0.688 -0.678
N2 0.154 -0.688 -0.678
C3 0.154 1.438 0.529
C4 -0.154 -1.438 0.529
H5 -1.129 0.786 -0.934
H6 1.129 -0.786 -0.934
H7 -0.111 2.483 0.353
H8 -0.365 1.101 1.439
H9 1.232 1.396 0.715
H10 0.111 -2.483 0.353
H11 0.365 -1.101 1.439
H12 -1.232 -1.396 0.715

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41051.45322.44441.01291.97112.07062.16682.08823.34542.81982.7287
N21.41052.44441.45321.97111.01293.34542.81982.72872.07062.16682.0882
C31.45322.44442.89212.05202.83471.09261.10041.09433.92522.70563.1601
C42.44441.45322.89212.83472.05203.92522.70563.16011.09261.10041.0943
H51.01291.97112.05202.83472.75132.36122.51312.94353.72603.38002.7372
H61.97111.01292.83472.05202.75133.72603.38002.73722.36122.51312.9435
H72.07063.34541.09263.92522.36123.72601.77541.76494.97143.77544.0542
H82.16682.81981.10042.70562.51313.38001.77541.77723.77542.32022.7412
H92.08822.72871.09433.16012.94352.73721.76491.77724.05422.74123.7236
H103.34542.07063.92521.09263.72602.36124.97143.77544.05421.77541.7649
H112.81982.16682.70561.10043.38002.51313.77542.32022.74121.77541.7772
H122.72872.08823.16011.09432.73722.94354.05422.74123.72361.76491.7772

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 117.200 N1 N2 H6 107.720
N1 C3 H7 108.005 N1 C3 H8 115.412
N1 C3 H9 109.300 N2 N1 C3 117.200
N2 N1 H5 107.720 N2 C4 H10 108.005
N2 C4 H11 115.412 N2 C4 H12 109.300
C3 N1 H5 111.374 C4 N2 H6 111.374
H7 C3 H8 108.109 H7 C3 H9 107.608
H8 C3 H9 108.146 H10 C4 H11 108.109
H10 C4 H12 107.608 H11 C4 H12 108.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.343      
2 N -0.343      
3 C -0.404      
4 C -0.404      
5 H 0.301      
6 H 0.301      
7 H 0.157      
8 H 0.134      
9 H 0.155      
10 H 0.157      
11 H 0.134      
12 H 0.155      


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 1.603 1.603
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.197 -1.835 0.000
y -1.835 -26.042 0.000
z 0.000 0.000 -30.169
Traceless
 xyz
x 3.909 -1.835 0.000
y -1.835 1.140 0.000
z 0.000 0.000 -5.049
Polar
3z2-r2-10.098
x2-y21.845
xy-1.835
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.670 -0.128 0.000
y -0.128 7.251 0.000
z 0.000 0.000 6.238


<r2> (average value of r2) Å2
<r2> 91.503
(<r2>)1/2 9.566