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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-134.764026
Energy at 298.15K-134.772254
HF Energy-134.249934
Nuclear repulsion energy83.722568
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/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' 3523 3380 0.50      
2 A' 3140 3013 39.13      
3 A' 3090 2964 63.11      
4 A' 2980 2859 127.47      
5 A' 1517 1455 0.74      
6 A' 1499 1438 8.71      
7 A' 1474 1414 1.08      
8 A' 1281 1229 0.67      
9 A' 1204 1155 13.08      
10 A' 968 929 1.40      
11 A' 842 808 99.90      
12 A' 394 378 3.77      
13 A' 282 271 2.37      
14 A" 3139 3012 25.60      
15 A" 3090 2964 22.95      
16 A" 2975 2854 43.17      
17 A" 1524 1462 11.55      
18 A" 1489 1429 1.45      
19 A" 1481 1421 7.98      
20 A" 1444 1385 5.41      
21 A" 1202 1153 27.06      
22 A" 1103 1058 0.67      
23 A" 1033 991 5.69      
24 A" 236 227 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 20454.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19624.2 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 QCISD/cc-pVDZ
ABC
1.12385 0.31157 0.27440

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.029 0.600 0.000
H2 -0.830 1.157 0.000
C3 0.029 -0.225 1.207
C4 0.029 -0.225 -1.207
H5 -0.797 -0.973 1.249
H6 -0.797 -0.973 -1.249
H7 0.983 -0.780 1.269
H8 0.983 -0.780 -1.269
H9 -0.042 0.421 2.100
H10 -0.042 0.421 -2.100

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02321.46221.46222.17202.17202.10392.10392.10902.1090
H21.02322.02562.02562.46932.46932.94092.94092.36082.3608
C31.46222.02562.41461.11532.69751.10622.71121.10433.3708
C41.46222.02562.41462.69751.11532.71121.10623.37081.1043
H52.17202.46931.11532.69752.49831.79083.08971.79993.7059
H62.17202.46932.69751.11532.49833.08971.79083.70591.7999
H72.10392.94091.10622.71121.79083.08972.53741.78483.7207
H82.10392.94092.71121.10623.08971.79082.53743.72071.7848
H92.10902.36081.10433.37081.79993.70591.78483.72074.2005
H102.10902.36083.37081.10433.70591.79993.72071.78484.2005

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.175 N1 C3 H7 109.221
N1 C3 H9 109.734 N1 C4 H6 114.175
N1 C4 H8 109.221 N1 C4 H10 109.734
H2 N1 C3 107.866 H2 N1 C4 107.866
C3 N1 C4 111.318 H5 C3 H7 107.441
H5 C3 H9 108.370 H6 C4 H8 107.441
H6 C4 H10 108.370 H7 C3 H9 107.687
H8 C4 H10 107.687
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability