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/3-21G

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/3-21G
 hartrees
Energy at 0K-134.422399
Energy at 298.15K-134.430543
Nuclear repulsion energy83.227514
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/3-21G
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' 3427 3307 2.24      
2 A' 3112 3002 36.28      
3 A' 3065 2957 50.47      
4 A' 2931 2828 160.53      
5 A' 1592 1536 1.13      
6 A' 1560 1506 13.82      
7 A' 1509 1456 0.96      
8 A' 1276 1231 1.37      
9 A' 1190 1149 0.99      
10 A' 934 901 0.92      
11 A' 696 672 141.08      
12 A' 377 364 13.67      
13 A' 255 246 4.10      
14 A" 3110 3001 23.19      
15 A" 3063 2956 24.21      
16 A" 2922 2820 42.16      
17 A" 1584 1528 9.57      
18 A" 1550 1496 11.14      
19 A" 1518 1465 2.45      
20 A" 1483 1431 1.41      
21 A" 1149 1109 29.17      
22 A" 1111 1072 0.15      
23 A" 1046 1009 14.23      
24 A" 257 248 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 20358.8 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 19644.2 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 B3LYP/3-21G
ABC
1.13452 0.30309 0.26699

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.025 0.587 0.000
H2 -0.755 1.251 0.000
C3 0.025 -0.228 1.231
C4 0.025 -0.228 -1.231
H5 -0.813 -0.948 1.304
H6 -0.813 -0.948 -1.304
H7 0.959 -0.800 1.274
H8 0.959 -0.800 -1.274
H9 -0.008 0.434 2.102
H10 -0.008 0.434 -2.102

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02441.47561.47562.18152.18152.10192.10192.10802.1080
H21.02442.07572.07572.55742.55742.96072.96072.37592.3759
C31.47562.07572.46111.10752.76501.09602.73371.09463.3979
C41.47562.07572.46112.76501.10752.73371.09603.39791.0946
H52.18152.55741.10752.76502.60821.77803.13181.78723.7630
H62.18152.55742.76501.10752.60823.13181.77803.76301.7872
H72.10192.96071.09602.73371.77803.13182.54841.77243.7224
H82.10192.96072.73371.09603.13181.77802.54843.72241.7724
H92.10802.37591.09463.39791.78723.76301.77243.72244.2044
H102.10802.37593.39791.09463.76301.78723.72241.77244.2044

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.491 N1 C3 H7 108.741
N1 C3 H9 109.311 N1 C4 H6 114.491
N1 C4 H8 108.741 N1 C4 H10 109.311
H2 N1 C3 110.962 H2 N1 C4 110.962
C3 N1 C4 113.005 H5 C3 H7 107.587
H5 C3 H9 108.506 H6 C4 H8 107.587
H6 C4 H10 108.506 H7 C3 H9 108.014
H8 C4 H10 108.014
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.563     0.371
2 H 0.267     -0.690
3 C -0.397     0.063
4 C -0.397     0.088
5 H 0.154     0.044
6 H 0.154     -0.042
7 H 0.198     0.075
8 H 0.198     0.049
9 H 0.193     0.032
10 H 0.193     0.011


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.998 -0.383 0.000 1.069
CHELPG        
AIM        
ESP -0.007 -0.216 1.039 1.061


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.168 0.000 0.000
y 0.000 -20.006 2.022
z 0.000 2.022 -21.684
Traceless
 xyz
x 1.677 0.000 0.000
y 0.000 0.420 2.022
z 0.000 2.022 -2.097
Polar
3z2-r2-4.194
x2-y20.838
xy0.000
xz0.000
yz2.022


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.763 0.000 0.000
y 0.000 4.057 0.110
z 0.000 0.110 3.616


<r2> (average value of r2) Å2
<r2> 58.134
(<r2>)1/2 7.625