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 CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-25.371338
Energy at 298.15K-25.379369
Nuclear repulsion energy49.985262
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 B3LYP/CEP-121G
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' 3509 3420 3.86      
2 A' 3078 2999 63.64      
3 A' 3019 2942 93.06      
4 A' 2886 2812 235.17      
5 A' 1536 1497 1.96      
6 A' 1508 1469 11.76      
7 A' 1480 1443 2.18      
8 A' 1262 1230 0.00      
9 A' 1166 1136 3.46      
10 A' 926 902 6.18      
11 A' 641 624 169.33      
12 A' 361 352 18.89      
13 A' 236 230 4.29      
14 A" 3076 2997 36.89      
15 A" 3017 2940 34.33      
16 A" 2876 2802 78.79      
17 A" 1530 1491 15.81      
18 A" 1500 1462 4.50      
19 A" 1485 1447 8.26      
20 A" 1458 1421 0.50      
21 A" 1181 1151 37.65      
22 A" 1103 1075 1.00      
23 A" 1038 1012 9.84      
24 A" 221 215 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 20045.2 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 19534.1 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 B3LYP/CEP-121G
ABC
1.15633 0.29656 0.26240

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.030 0.580 0.000
H2 -0.675 1.315 0.000
C3 0.030 -0.212 1.246
C4 0.030 -0.212 -1.246
H5 -0.823 -0.918 1.332
H6 -0.823 -0.918 -1.332
H7 0.955 -0.802 1.304
H8 0.955 -0.802 -1.304
H9 0.010 0.461 2.112
H10 0.010 0.461 -2.112

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01871.47671.47672.17882.17882.11372.11372.11572.1157
H21.01872.09362.09362.60452.60452.97372.97372.37942.3794
C31.47672.09362.49201.11092.80551.09882.77601.09703.4250
C41.47672.09362.49202.80551.11092.77601.09883.42501.0970
H52.17882.60451.11092.80552.66331.78253.18171.79023.8021
H62.17882.60452.80551.11092.66333.18171.78253.80211.7902
H72.11372.97371.09882.77601.78253.18172.60791.77253.7628
H82.11372.97372.77601.09883.18171.78252.60793.76281.7725
H92.11572.37941.09703.42501.79023.80211.77253.76284.2244
H102.11572.37943.42501.09703.80211.79023.76281.77254.2244

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.966 N1 C3 H7 109.433
N1 C3 H9 109.698 N1 C4 H6 113.966
N1 C4 H8 109.433 N1 C4 H10 109.698
H2 N1 C3 112.778 H2 N1 C4 112.778
C3 N1 C4 115.081 H5 C3 H7 107.545
H5 C3 H9 108.347 H6 C4 H8 107.545
H6 C4 H10 108.347 H7 C3 H9 107.648
H8 C4 H10 107.648
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.306      
2 H 0.253      
3 C -0.397      
4 C -0.397      
5 H 0.117      
6 H 0.117      
7 H 0.156      
8 H 0.156      
9 H 0.152      
10 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.049 -0.257 0.000 1.080
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.545 -2.399 0.000
y -2.399 -21.107 0.000
z 0.000 0.000 -19.624
Traceless
 xyz
x -1.180 -2.399 0.000
y -2.399 -0.523 0.000
z 0.000 0.000 1.702
Polar
3z2-r23.405
x2-y2-0.438
xy-2.399
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.472 -0.047 0.000
y -0.047 4.807 0.000
z 0.000 0.000 5.491


<r2> (average value of r2) Å2
<r2> 52.076
(<r2>)1/2 7.216