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: B3LYP/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 B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-135.181785
Energy at 298.15K-135.189920
Nuclear repulsion energy83.816929
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 B3LYP/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' 3519 3415 0.34      
2 A' 3106 3014 32.88      
3 A' 3053 2963 48.33      
4 A' 2935 2848 161.47      
5 A' 1489 1445 3.21      
6 A' 1469 1426 11.96      
7 A' 1444 1402 0.83      
8 A' 1254 1217 0.12      
9 A' 1172 1137 7.86      
10 A' 940 912 4.65      
11 A' 766 743 104.65      
12 A' 385 373 5.44      
13 A' 260 253 2.11      
14 A" 3105 3013 25.64      
15 A" 3054 2964 22.16      
16 A" 2931 2844 53.34      
17 A" 1501 1457 12.49      
18 A" 1465 1422 2.42      
19 A" 1451 1408 5.74      
20 A" 1416 1374 1.39      
21 A" 1173 1138 30.84      
22 A" 1088 1055 0.05      
23 A" 1026 995 7.98      
24 A" 227 220 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 20114.0 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 19518.6 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 B3LYP/aug-cc-pVDZ
ABC
1.15284 0.30803 0.27232

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.581 0.000
H2 -0.778 1.202 0.000
C3 0.027 -0.222 1.218
C4 0.027 -0.222 -1.218
H5 -0.803 -0.956 1.271
H6 -0.803 -0.956 -1.271
H7 0.971 -0.782 1.284
H8 0.971 -0.782 -1.284
H9 -0.034 0.435 2.095
H10 -0.034 0.435 -2.095

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01631.45871.45872.16102.16102.09732.09732.10092.1009
H21.01632.03892.03892.50472.50472.94002.94002.35152.3515
C31.45872.03892.43521.10982.72441.10012.73161.09803.3777
C41.45872.03892.43522.72441.10982.73161.10013.37771.0980
H52.16102.50471.10982.72442.54231.78333.11551.79113.7229
H62.16102.50472.72441.10982.54233.11551.78333.72291.7911
H72.09732.94001.10012.73161.78333.11552.56711.77533.7293
H82.09732.94002.73161.10013.11551.78332.56713.72931.7753
H92.10092.35151.09803.37771.79113.72291.77533.72934.1898
H102.10092.35153.37771.09803.72291.79113.72931.77534.1898

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.871 N1 C3 H7 109.302
N1 C3 H9 109.707 N1 C4 H6 113.871
N1 C4 H8 109.302 N1 C4 H10 109.707
H2 N1 C3 109.640 H2 N1 C4 109.640
C3 N1 C4 113.172 H5 C3 H7 107.600
H5 C3 H9 108.432 H6 C4 H8 107.600
H6 C4 H10 108.432 H7 C3 H9 107.738
H8 C4 H10 107.738
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.183 0.000    
2 H -0.123 0.000    
3 C 1.078 0.000    
4 C 1.078 0.000    
5 H -0.237 0.000    
6 H -0.237 0.000    
7 H -0.294 0.000    
8 H -0.294 0.000    
9 H -0.394 0.000    
10 H -0.394 0.000    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.911 -0.360 0.000 0.980
CHELPG 0.000 0.000 0.000 0.000
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.279 -2.177 0.000
y -2.177 -21.896 0.000
z 0.000 0.000 -20.224
Traceless
 xyz
x -0.219 -2.177 0.000
y -2.177 -1.145 0.000
z 0.000 0.000 1.363
Polar
3z2-r22.727
x2-y20.617
xy-2.177
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.314 0.143 0.000
y 0.143 5.724 0.000
z 0.000 0.000 6.504


<r2> (average value of r2) Å2
<r2> 57.926
(<r2>)1/2 7.611