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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-134.773082
Energy at 298.15K-134.781293
HF Energy-134.254699
Nuclear repulsion energy 
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/6-31+G**
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' 3599 3403 0.05      
2 A' 3186 3012 39.93      
3 A' 3134 2963 53.81      
4 A' 3025 2860 142.44      
5 A' 1564 1479 1.81      
6 A' 1544 1460 8.49      
7 A' 1514 1431 0.86      
8 A' 1300 1229 0.90      
9 A' 1223 1156 11.98      
10 A' 963 911 2.65      
11 A' 819 775 123.52      
12 A' 395 373 5.01      
13 A' 276 260 2.87      
14 A" 3185 3011 24.26      
15 A" 3135 2963 22.31      
16 A" 3022 2857 49.38      
17 A" 1560 1475 12.79      
18 A" 1531 1448 3.26      
19 A" 1521 1438 9.51      
20 A" 1484 1403 0.95      
21 A" 1208 1142 30.13      
22 A" 1127 1065 0.27      
23 A" 1053 995 7.24      
24 A" 230 217 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 20797.2 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 19661.7 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/6-31+G**
ABC
1.14880 0.31084 0.27408

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.588 0.000
H2 -0.786 1.194 0.000
C3 0.027 -0.225 1.213
C4 0.027 -0.225 -1.213
H5 -0.801 -0.948 1.260
H6 -0.801 -0.948 -1.260
H7 0.964 -0.783 1.265
H8 0.964 -0.783 -1.265
H9 -0.028 0.426 2.086
H10 -0.028 0.426 -2.086

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01391.46051.46052.15252.15252.08742.08742.09342.0934
H21.01392.03612.03612.48472.48472.92752.92752.34912.3491
C31.46052.03612.42671.10052.70701.09172.70731.09023.3637
C41.46052.03612.42672.70701.10052.70731.09173.36371.0902
H52.15252.48471.10052.70702.52061.77293.08521.77973.6994
H62.15252.48472.70701.10052.52063.08521.77293.69941.7797
H72.08742.92751.09172.70731.77293.08522.52921.76643.6978
H82.08742.92752.70731.09173.08521.77292.52923.69781.7664
H92.09342.34911.09023.36371.77973.69941.76643.69784.1728
H102.09342.34913.36371.09023.69941.77973.69781.76644.1728

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.639 N1 C3 H7 108.890
N1 C3 H9 109.459 N1 C4 H6 113.639
N1 C4 H8 108.890 N1 C4 H10 109.459
H2 N1 C3 109.421 H2 N1 C4 109.421
C3 N1 C4 112.355 H5 C3 H7 107.942
H5 C3 H9 108.657 H6 C4 H8 107.942
H6 C4 H10 108.657 H7 C3 H9 108.107
H8 C4 H10 108.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability