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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-134.705457
Energy at 298.15K-134.713692
HF Energy-134.237509
Nuclear repulsion energy83.932387
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 QCISD/6-31G*
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' 3509 3342 1.11      
2 A' 3146 2996 40.91      
3 A' 3099 2951 55.11      
4 A' 2991 2849 119.16      
5 A' 1566 1491 0.93      
6 A' 1547 1473 9.63      
7 A' 1515 1443 0.61      
8 A' 1304 1242 1.14      
9 A' 1226 1168 9.33      
10 A' 971 925 0.57      
11 A' 837 797 121.86      
12 A' 400 381 5.33      
13 A' 283 270 2.98      
14 A" 3145 2995 23.72      
15 A" 3098 2951 23.68      
16 A" 2987 2844 36.64      
17 A" 1562 1487 11.25      
18 A" 1534 1460 3.25      
19 A" 1526 1454 7.63      
20 A" 1485 1414 1.22      
21 A" 1209 1151 27.99      
22 A" 1123 1070 0.56      
23 A" 1054 1003 8.67      
24 A" 241 229 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20679.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 19692.7 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 QCISD/6-31G*
ABC
1.13666 0.31153 0.27449

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.586 0.000
H2 -0.790 1.195 0.000
C3 0.027 -0.224 1.212
C4 0.027 -0.224 -1.212
H5 -0.803 -0.955 1.271
H6 -0.803 -0.955 -1.271
H7 0.969 -0.785 1.268
H8 0.969 -0.785 -1.268
H9 -0.026 0.432 2.089
H10 -0.026 0.432 -2.089

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01821.45741.45742.16292.16292.09172.09172.09542.0954
H21.01822.03642.03642.49712.49712.93582.93582.35162.3516
C31.45742.03642.42301.10742.71741.09792.71121.09653.3654
C41.45742.03642.42302.71741.10742.71121.09793.36541.0965
H52.16292.49711.10742.71742.54131.78003.10061.78783.7167
H62.16292.49712.71741.10742.54133.10061.78003.71671.7878
H72.09172.93581.09792.71121.78003.10062.53611.77273.7065
H82.09172.93582.71121.09793.10061.78002.53613.70651.7727
H92.09542.35161.09653.36541.78783.71671.77273.70654.1780
H102.09542.35163.36541.09653.71671.78783.70651.77274.1780

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.287 N1 C3 H7 109.076
N1 C3 H9 109.450 N1 C4 H6 114.287
N1 C4 H8 109.076 N1 C4 H10 109.450
H2 N1 C3 109.403 H2 N1 C4 109.403
C3 N1 C4 112.458 H5 C3 H7 107.637
H5 C3 H9 108.420 H6 C4 H8 107.637
H6 C4 H10 108.420 H7 C3 H9 107.769
H8 C4 H10 107.769
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability