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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-134.916172
Energy at 298.15K-134.924386
HF Energy-134.292695
Nuclear repulsion energy84.751509
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 MP2=FULL/cc-pVTZ
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' 3582 3401 1.07      
2 A' 3169 3009 24.90      
3 A' 3121 2963 42.64      
4 A' 3013 2860 121.48      
5 A' 1548 1470 2.43      
6 A' 1526 1449 12.53      
7 A' 1482 1407 0.44      
8 A' 1281 1217 0.15      
9 A' 1206 1145 9.03      
10 A' 972 923 3.09      
11 A' 809 769 108.32      
12 A' 388 368 4.99      
13 A' 275 261 2.16      
14 A" 3169 3008 20.75      
15 A" 3124 2966 16.88      
16 A" 3013 2861 38.67      
17 A" 1542 1464 10.60      
18 A" 1514 1437 4.95      
19 A" 1486 1410 4.31      
20 A" 1453 1379 1.69      
21 A" 1205 1144 28.91      
22 A" 1118 1062 0.27      
23 A" 1040 987 7.45      
24 A" 234 222 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 20634.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 19590.7 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 MP2=FULL/cc-pVTZ
ABC
1.15280 0.31855 0.28003

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.587 0.000
H2 -0.785 1.184 0.000
C3 0.027 -0.223 1.197
C4 0.027 -0.223 -1.197
H5 -0.791 -0.950 1.243
H6 -0.791 -0.950 -1.243
H7 0.960 -0.775 1.250
H8 0.960 -0.775 -1.250
H9 -0.030 0.415 2.072
H10 -0.030 0.415 -2.072

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00781.44511.44512.13942.13942.07122.07122.08002.0800
H21.00782.01782.01782.47002.47002.90672.90672.33592.3359
C31.44512.01782.39371.09532.67441.08612.67661.08433.3310
C41.44512.01782.39372.67441.09532.67661.08613.33101.0843
H52.13942.47001.09532.67442.48681.76033.05221.76873.6652
H62.13942.47002.67441.09532.48683.05221.76033.66521.7687
H72.07122.90671.08612.67661.76033.05222.50011.75273.6651
H82.07122.90672.67661.08613.05221.76032.50013.66511.7527
H92.08002.33591.08433.33101.76873.66521.75273.66514.1442
H102.08002.33593.33101.08433.66521.76873.66511.75274.1442

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.032 N1 C3 H7 108.995
N1 C3 H9 109.820 N1 C4 H6 114.032
N1 C4 H8 108.995 N1 C4 H10 109.820
H2 N1 C3 109.396 H2 N1 C4 109.396
C3 N1 C4 111.827 H5 C3 H7 107.597
H5 C3 H9 108.483 H6 C4 H8 107.597
H6 C4 H10 108.483 H7 C3 H9 107.712
H8 C4 H10 107.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability