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: SVWN/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at SVWN/6-311G*
 hartrees
Energy at 0K-134.461611
Energy at 298.15K-134.469763
Nuclear repulsion energy84.678855
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 SVWN/6-311G*
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' 3448 3415 0.02      
2 A' 3042 3013 23.91      
3 A' 2976 2948 50.17      
4 A' 2829 2802 188.07      
5 A' 1470 1456 5.01      
6 A' 1436 1422 19.95      
7 A' 1415 1402 6.36      
8 A' 1232 1221 0.27      
9 A' 1145 1134 6.07      
10 A' 973 963 10.97      
11 A' 761 753 139.04      
12 A' 380 376 7.37      
13 A' 273 270 3.07      
14 A" 3043 3013 22.28      
15 A" 2980 2952 19.47      
16 A" 2825 2798 59.14      
17 A" 1474 1460 20.79      
18 A" 1436 1422 5.54      
19 A" 1416 1403 9.05      
20 A" 1388 1375 0.75      
21 A" 1212 1200 27.73      
22 A" 1074 1064 1.42      
23 A" 1007 997 8.57      
24 A" 251 248 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 19742.4 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 19552.9 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 SVWN/6-311G*
ABC
1.14995 0.32056 0.28186

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.583 0.000
H2 -0.778 1.214 0.000
C3 0.026 -0.219 1.188
C4 0.026 -0.219 -1.188
H5 -0.803 -0.966 1.240
H6 -0.803 -0.966 -1.240
H7 0.971 -0.787 1.249
H8 0.971 -0.787 -1.249
H9 -0.027 0.419 2.084
H10 -0.027 0.419 -2.084

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02251.43311.43312.14992.14992.08112.08112.09122.0912
H21.02252.02772.02772.50782.50782.93702.93702.35402.3540
C31.43312.02772.37591.11732.67181.10432.67521.10103.3340
C41.43312.02772.37592.67181.11732.67521.10433.33401.1010
H52.14992.50781.11732.67182.47911.78283.06171.79803.6832
H62.14992.50782.67181.11732.47913.06171.78283.68321.7980
H72.08112.93701.10432.67521.78283.06172.49901.77363.6827
H82.08112.93702.67521.10433.06171.78282.49903.68271.7736
H92.09122.35401.10103.33401.79803.68321.77363.68274.1682
H102.09122.35403.33401.10103.68321.79803.68271.77364.1682

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.344 N1 C3 H7 109.527
N1 C3 H9 110.541 N1 C4 H6 114.344
N1 C4 H8 109.527 N1 C4 H10 110.541
H2 N1 C3 110.207 H2 N1 C4 110.207
C3 N1 C4 111.979 H5 C3 H7 106.742
H5 C3 H9 108.298 H6 C4 H8 106.742
H6 C4 H10 108.298 H7 C3 H9 107.081
H8 C4 H10 107.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.479      
2 H 0.319      
3 C -0.611      
4 C -0.611      
5 H 0.203      
6 H 0.203      
7 H 0.246      
8 H 0.246      
9 H 0.243      
10 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.946 -0.202 0.000 0.968
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.200 -2.303 0.000
y -2.303 -21.528 0.000
z 0.000 0.000 -19.993
Traceless
 xyz
x -0.439 -2.303 0.000
y -2.303 -0.932 0.000
z 0.000 0.000 1.371
Polar
3z2-r22.742
x2-y20.328
xy-2.303
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.557 -0.000 0.000
y -0.000 4.829 0.000
z 0.000 0.000 5.613


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000