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All results from a given calculation for N(CH3)3 (Trimethylamine)

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-173.410014
Energy at 298.15K-173.420625
Nuclear repulsion energy137.647234
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 B1B95/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3092 2958 47.05      
2 A1 2950 2822 163.98      
3 A1 1563 1495 34.00      
4 A1 1513 1447 0.03      
5 A1 1213 1160 5.99      
6 A1 809 774 19.08      
7 A1 317 304 12.77      
8 A2 3136 3000 0.00      
9 A2 1554 1486 0.00      
10 A2 1076 1029 0.00      
11 A2 289 276 0.00      
12 E 3140 3005 37.71      
12 E 3140 3005 37.67      
13 E 3089 2955 26.31      
13 E 3089 2955 26.36      
14 E 2938 2811 40.73      
14 E 2938 2811 40.73      
15 E 1574 1506 7.41      
15 E 1574 1506 7.41      
16 E 1541 1474 15.11      
16 E 1541 1474 15.09      
17 E 1475 1411 0.55      
17 E 1475 1411 0.55      
18 E 1304 1247 4.74      
18 E 1304 1247 4.75      
19 E 1140 1091 11.27      
19 E 1140 1091 11.27      
20 E 1059 1013 23.45      
20 E 1059 1013 23.47      
21 E 414 396 0.16      
21 E 414 396 0.16      
22 E 275 263 0.91      
22 E 275 263 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 26702.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 25546.4 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 B1B95/3-21G
ABC
0.28638 0.28638 0.16209

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.377
C2 0.000 1.400 -0.063
C3 1.212 -0.700 -0.063
C4 -1.212 -0.700 -0.063
H5 0.000 1.506 -1.165
H6 1.304 -0.753 -1.165
H7 -1.304 -0.753 -1.165
H8 -0.888 1.901 0.332
H9 0.888 1.901 0.332
H10 2.090 -0.182 0.332
H11 1.202 -1.719 0.332
H12 -1.202 -1.719 0.332
H13 -2.090 -0.182 0.332

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.46721.46721.46722.15522.15522.15522.09862.09862.09862.09862.09862.0986
C21.46722.42422.42421.10672.74752.74751.09361.09362.65063.36613.36612.6506
C31.46722.42422.42422.74751.10672.74753.36612.65061.09361.09362.65063.3661
C41.46722.42422.42422.74752.74751.10672.65063.36613.36612.65061.09361.0936
H52.15521.10672.74752.74752.60862.60861.78471.78473.07543.75373.75373.0754
H62.15522.74751.10672.74752.60862.60863.75373.07541.78471.78473.07543.7537
H72.15522.74752.74751.10672.60862.60863.07543.75373.75373.07541.78471.7847
H82.09861.09363.36612.65061.78473.75373.07541.77573.63404.18043.63402.4047
H92.09861.09362.65063.36611.78473.07543.75371.77572.40473.63404.18043.6340
H102.09862.65061.09363.36613.07541.78473.75373.63402.40471.77573.63404.1805
H112.09863.36611.09362.65063.75371.78473.07544.18043.63401.77572.40473.6340
H122.09863.36612.65061.09363.75373.07541.78473.63404.18043.63402.40471.7757
H132.09862.65063.36611.09363.07543.75371.78472.40473.63404.18053.63401.7757

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.974 N1 C2 H8 109.201
N1 C2 H9 109.201 N1 C3 H6 112.974
N1 C3 H10 109.201 N1 C3 H11 109.201
N1 C4 H7 112.974 N1 C4 H12 109.201
N1 C4 H13 109.201 C2 N1 C3 111.411
C2 N1 C4 111.411 C3 N1 C4 111.411
H5 C2 H8 108.408 H5 C2 H9 108.408
H6 C3 H10 108.408 H6 C3 H11 108.408
H7 C4 H12 108.408 H7 C4 H13 108.408
H8 C2 H9 108.556 H10 C3 H11 108.556
H12 C4 H13 108.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.510      
2 C -0.426      
3 C -0.426      
4 C -0.426      
5 H 0.172      
6 H 0.172      
7 H 0.172      
8 H 0.212      
9 H 0.212      
10 H 0.212      
11 H 0.212      
12 H 0.212      
13 H 0.212      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.776 0.776
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.486 0.000 0.000
y 0.000 -25.486 0.000
z 0.000 0.000 -29.542
Traceless
 xyz
x 2.028 0.000 0.000
y 0.000 2.028 0.000
z 0.000 0.000 -4.056
Polar
3z2-r2-8.113
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.985 0.000 0.000
y 0.000 5.985 0.000
z 0.000 0.000 4.972


<r2> (average value of r2) Å2
<r2> 91.040
(<r2>)1/2 9.541