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: BLYP/aug-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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-135.099731
Energy at 298.15K-135.107792
Nuclear repulsion energy83.130516
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 BLYP/aug-cc-pVDZ
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' 3398 3391 0.48      
2 A' 3027 3021 32.98      
3 A' 2974 2969 47.83      
4 A' 2846 2841 183.35      
5 A' 1449 1446 2.43      
6 A' 1428 1425 10.67      
7 A' 1402 1400 0.39      
8 A' 1217 1214 0.13      
9 A' 1135 1133 7.07      
10 A' 903 901 1.98      
11 A' 742 741 102.87      
12 A' 375 374 4.95      
13 A' 254 253 2.02      
14 A" 3027 3021 26.47      
15 A" 2975 2970 23.66      
16 A" 2842 2837 58.58      
17 A" 1458 1455 9.76      
18 A" 1424 1421 3.05      
19 A" 1410 1407 5.27      
20 A" 1375 1373 2.33      
21 A" 1116 1114 28.56      
22 A" 1053 1051 0.00      
23 A" 996 994 8.96      
24 A" 224 224 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 19525.0 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 19487.9 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 BLYP/aug-cc-pVDZ
ABC
1.13303 0.30287 0.26777

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.588 0.000
H2 -0.794 1.201 0.000
C3 0.027 -0.224 1.228
C4 0.027 -0.224 -1.228
H5 -0.802 -0.972 1.279
H6 -0.802 -0.972 -1.279
H7 0.983 -0.779 1.297
H8 0.983 -0.779 -1.297
H9 -0.044 0.439 2.109
H10 -0.044 0.439 -2.109

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02501.47271.47272.18082.18082.11292.11292.11572.1157
H21.02502.05302.05302.52082.52082.95982.95982.36482.3648
C31.47272.05302.45671.11762.74451.10682.75681.10473.4035
C41.47272.05302.45672.74451.11762.75681.10683.40351.1047
H52.18082.52081.11762.74452.55751.79553.14011.80363.7472
H62.18082.52082.74451.11762.55753.14011.79553.74721.8036
H72.11292.95981.10682.75681.79553.14012.59491.78763.7605
H82.11292.95982.75681.10683.14011.79552.59493.76051.7876
H92.11572.36481.10473.40351.80363.74721.78763.76054.2183
H102.11572.36483.40351.10473.74721.80363.76051.78764.2183

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.984 N1 C3 H7 109.170
N1 C3 H9 109.511 N1 C4 H6 113.984
N1 C4 H8 109.170 N1 C4 H10 109.511
H2 N1 C3 109.251 H2 N1 C4 109.251
C3 N1 C4 113.041 H5 C3 H7 107.636
H5 C3 H9 108.495 H6 C4 H8 107.636
H6 C4 H10 108.495 H7 C3 H9 107.862
H8 C4 H10 107.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.090      
2 H -0.139      
3 C 1.199      
4 C 1.199      
5 H -0.290      
6 H -0.290      
7 H -0.344      
8 H -0.344      
9 H -0.450      
10 H -0.450      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.886 -0.349 0.000 0.952
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.560 -2.208 0.000
y -2.208 -22.272 0.000
z 0.000 0.000 -20.508
Traceless
 xyz
x -0.170 -2.208 0.000
y -2.208 -1.238 0.000
z 0.000 0.000 1.408
Polar
3z2-r22.816
x2-y20.712
xy-2.208
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.596 0.215 0.000
y 0.215 6.090 0.000
z 0.000 0.000 6.903


<r2> (average value of r2) Å2
<r2> 58.856
(<r2>)1/2 7.672