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 N(CH3)3 (Trimethylamine)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-174.500311
Energy at 298.15K-174.510872
HF Energy-174.500311
Nuclear repulsion energy138.160300
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 TPSSh/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 A1 3073 2957 48.20      
2 A1 2928 2818 234.18      
3 A1 1520 1463 21.83      
4 A1 1491 1435 0.07      
5 A1 1207 1161 27.45      
6 A1 830 799 25.91      
7 A1 354 340 9.62      
8 A2 3117 3000 0.00      
9 A2 1505 1449 0.00      
10 A2 1066 1026 0.00      
11 A2 252 243 0.00      
12 E 3120 3003 49.90      
12 E 3120 3003 49.90      
13 E 3070 2955 39.11      
13 E 3070 2955 39.16      
14 E 2912 2803 63.85      
14 E 2912 2803 63.83      
15 E 1528 1470 9.25      
15 E 1528 1470 9.26      
16 E 1499 1443 8.32      
16 E 1499 1443 8.30      
17 E 1448 1394 1.75      
17 E 1448 1394 1.75      
18 E 1305 1256 14.23      
18 E 1305 1256 14.22      
19 E 1120 1078 8.98      
19 E 1120 1078 8.98      
20 E 1057 1017 21.01      
20 E 1057 1017 21.03      
21 E 407 391 0.00      
21 E 407 391 0.00      
22 E 270 259 0.54      
22 E 270 259 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 26406.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 25416.0 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 TPSSh/6-31+G**
ABC
0.28902 0.28902 0.16386

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.374
C2 0.000 1.390 -0.062
C3 1.204 -0.695 -0.062
C4 -1.204 -0.695 -0.062
H5 0.000 1.497 -1.165
H6 1.296 -0.748 -1.165
H7 -1.296 -0.748 -1.165
H8 -0.887 1.898 0.330
H9 0.887 1.898 0.330
H10 2.087 -0.181 0.330
H11 1.200 -1.717 0.330
H12 -1.200 -1.717 0.330
H13 -2.087 -0.181 0.330

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45701.45701.45702.14752.14752.14752.09542.09542.09542.09542.09542.0954
C21.45702.40792.40791.10892.73372.73371.09461.09462.64143.35403.35402.6414
C31.45702.40792.40792.73371.10892.73373.35402.64141.09461.09462.64143.3540
C41.45702.40792.40792.73372.73371.10892.64143.35403.35402.64141.09461.0946
H52.14751.10892.73372.73372.59292.59291.78451.78453.06713.74273.74273.0671
H62.14752.73371.10892.73372.59292.59293.74273.06711.78451.78453.06713.7427
H72.14752.73372.73371.10892.59292.59293.06713.74273.74273.06711.78451.7845
H82.09541.09463.35402.64141.78453.74273.06711.77423.62854.17433.62852.4000
H92.09541.09462.64143.35401.78453.06713.74271.77422.40003.62854.17433.6285
H102.09542.64141.09463.35403.06711.78453.74273.62852.40001.77423.62854.1743
H112.09543.35401.09462.64143.74271.78453.06714.17433.62851.77422.40003.6285
H122.09543.35402.64141.09463.74273.06711.78453.62854.17433.62852.40001.7742
H132.09542.64143.35401.09463.06713.74271.78452.40003.62854.17433.62851.7742

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.938 N1 C2 H8 109.595
N1 C2 H9 109.595 N1 C3 H6 112.938
N1 C3 H10 109.595 N1 C3 H11 109.595
N1 C4 H7 112.938 N1 C4 H12 109.595
N1 C4 H13 109.595 C2 N1 C3 111.449
C2 N1 C4 111.449 C3 N1 C4 111.449
H5 C2 H8 108.157 H5 C2 H9 108.157
H6 C3 H10 108.157 H6 C3 H11 108.157
H7 C4 H12 108.157 H7 C4 H13 108.157
H8 C2 H9 108.280 H10 C3 H11 108.280
H12 C4 H13 108.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.069      
2 C -0.396      
3 C -0.396      
4 C -0.396      
5 H 0.128      
6 H 0.128      
7 H 0.128      
8 H 0.145      
9 H 0.145      
10 H 0.145      
11 H 0.145      
12 H 0.145      
13 H 0.145      


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 -0.616 0.616
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.295 0.000 0.000
y 0.000 7.295 0.000
z 0.000 0.000 6.718


<r2> (average value of r2) Å2
<r2> 90.948
(<r2>)1/2 9.537