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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: PBEPBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-134.975119
Energy at 298.15K-134.983240
Nuclear repulsion energy83.591812
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3405 3385 0.55      
2 A' 3042 3024 29.70      
3 A' 2981 2964 54.02      
4 A' 2842 2826 168.70      
5 A' 1443 1435 1.02      
6 A' 1416 1408 8.36      
7 A' 1397 1389 3.14      
8 A' 1221 1214 0.07      
9 A' 1134 1128 6.50      
10 A' 943 938 2.81      
11 A' 775 771 107.40      
12 A' 372 370 4.98      
13 A' 268 266 2.25      
14 A" 3042 3024 23.80      
15 A" 2983 2966 23.11      
16 A" 2834 2818 61.65      
17 A" 1455 1447 9.91      
18 A" 1411 1403 5.57      
19 A" 1395 1387 8.50      
20 A" 1370 1362 5.02      
21 A" 1164 1157 29.06      
22 A" 1055 1049 1.23      
23 A" 994 988 7.23      
24 A" 244 243 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 19592.8 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 19479.2 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/cc-pVDZ
ABC
1.13278 0.30946 0.27316

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.590 0.000
H2 -0.815 1.180 0.000
C3 0.027 -0.221 1.210
C4 0.027 -0.221 -1.210
H5 -0.798 -0.981 1.271
H6 -0.798 -0.981 -1.271
H7 0.986 -0.780 1.282
H8 0.986 -0.780 -1.282
H9 -0.041 0.432 2.104
H10 -0.041 0.432 -2.104

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02891.45701.45702.18282.18282.10642.10642.11062.1106
H21.02892.03442.03442.50752.50752.95432.95432.36302.3630
C31.45702.03442.42091.12362.72341.11162.72791.10883.3786
C41.45702.03442.42092.72341.12362.72791.11163.37861.1088
H52.18282.50751.12362.72342.54211.79513.12071.80673.7362
H62.18282.50752.72341.12362.54213.12071.79513.73621.8067
H72.10642.95431.11162.72791.79513.12072.56341.78863.7395
H82.10642.95432.72791.11163.12071.79512.56343.73951.7886
H92.11062.36301.10883.37861.80673.73621.78863.73954.2073
H102.11062.36303.37861.10883.73621.80673.73951.78864.2073

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.919 N1 C3 H7 109.444
N1 C3 H9 109.950 N1 C4 H6 114.919
N1 C4 H8 109.444 N1 C4 H10 109.950
H2 N1 C3 108.625 H2 N1 C4 108.625
C3 N1 C4 112.361 H5 C3 H7 106.855
H5 C3 H9 108.050 H6 C4 H8 106.855
H6 C4 H10 108.050 H7 C3 H9 107.323
H8 C4 H10 107.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.204      
2 H 0.082      
3 C -0.010      
4 C -0.010      
5 H 0.006      
6 H 0.006      
7 H 0.037      
8 H 0.037      
9 H 0.028      
10 H 0.028      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.803 -0.171 0.000 0.821
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.774 -1.999 0.000
y -1.999 -21.247 0.000
z 0.000 0.000 -19.919
Traceless
 xyz
x -0.192 -1.999 0.000
y -1.999 -0.900 0.000
z 0.000 0.000 1.092
Polar
3z2-r22.184
x2-y20.472
xy-1.999
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.426 -0.082 0.000
y -0.082 4.697 0.000
z 0.000 0.000 5.711


<r2> (average value of r2) Å2
<r2> 57.674
(<r2>)1/2 7.594