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

using model chemistry: B1B95/6-31+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 B1B95/6-31+G**
 hartrees
Energy at 0K-174.380499
Energy at 298.15K-174.391097
Nuclear repulsion energy138.947836
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 B1B95/6-31+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 3090 2956 44.39      
2 A1 2944 2816 208.89      
3 A1 1501 1436 29.52      
4 A1 1478 1414 0.01      
5 A1 1202 1150 26.38      
6 A1 857 820 26.88      
7 A1 351 336 9.30      
8 A2 3138 3002 0.00      
9 A2 1485 1420 0.00      
10 A2 1064 1018 0.00      
11 A2 255 244 0.00      
12 E 3141 3004 40.39      
12 E 3141 3004 40.32      
13 E 3089 2955 34.43      
13 E 3089 2955 34.32      
14 E 2931 2804 62.03      
14 E 2931 2804 61.98      
15 E 1510 1444 13.27      
15 E 1510 1444 13.27      
16 E 1480 1416 8.62      
16 E 1480 1416 8.59      
17 E 1437 1374 0.53      
17 E 1437 1374 0.53      
18 E 1317 1260 16.01      
18 E 1317 1260 16.03      
19 E 1118 1070 9.44      
19 E 1118 1070 9.44      
20 E 1074 1027 17.29      
20 E 1074 1027 17.27      
21 E 418 399 0.01      
21 E 418 399 0.01      
22 E 272 261 0.61      
22 E 272 261 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 26468.6 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 25319.8 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 B1B95/6-31+G**
ABC
0.29273 0.29273 0.16598

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.376
C2 0.000 1.380 -0.061
C3 1.195 -0.690 -0.061
C4 -1.195 -0.690 -0.061
H5 0.000 1.481 -1.163
H6 1.282 -0.740 -1.163
H7 -1.282 -0.740 -1.163
H8 -0.885 1.892 0.326
H9 0.885 1.892 0.326
H10 2.081 -0.180 0.326
H11 1.196 -1.712 0.326
H12 -1.196 -1.712 0.326
H13 -2.081 -0.180 0.326

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44741.44741.44742.13562.13562.13562.08902.08902.08902.08902.08902.0890
C21.44742.39032.39031.10702.71212.71211.09291.09292.62913.33783.33782.6291
C31.44742.39032.39032.71211.10702.71213.33782.62911.09291.09292.62913.3378
C41.44742.39032.39032.71212.71211.10702.62913.33783.33782.62911.09291.0929
H52.13561.10702.71212.71212.56462.56461.78061.78063.05043.72053.72053.0504
H62.13562.71211.10702.71212.56462.56463.72053.05041.78061.78063.05043.7205
H72.13562.71212.71211.10702.56462.56463.05043.72053.72053.05041.78061.7806
H82.08901.09293.33782.62911.78063.72053.05041.76933.61724.16133.61722.3920
H92.08901.09292.62913.33781.78063.05043.72051.76932.39203.61724.16133.6172
H102.08902.62911.09293.33783.05041.78063.72053.61722.39201.76933.61724.1613
H112.08903.33781.09292.62913.72051.78063.05044.16133.61721.76932.39203.6172
H122.08903.33782.62911.09293.72053.05041.78063.61724.16133.61722.39201.7693
H132.08902.62913.33781.09293.05043.72051.78062.39203.61724.16133.61721.7693

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.772 N1 C2 H8 109.853
N1 C2 H9 109.853 N1 C3 H6 112.772
N1 C3 H10 109.853 N1 C3 H11 109.853
N1 C4 H7 112.772 N1 C4 H12 109.853
N1 C4 H13 109.853 C2 N1 C3 111.317
C2 N1 C4 111.317 C3 N1 C4 111.317
H5 C2 H8 108.072 H5 C2 H9 108.072
H6 C3 H10 108.072 H6 C3 H11 108.072
H7 C4 H12 108.072 H7 C4 H13 108.072
H8 C2 H9 108.088 H10 C3 H11 108.087
H12 C4 H13 108.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.147      
2 C -0.384      
3 C -0.384      
4 C -0.384      
5 H 0.136      
6 H 0.136      
7 H 0.136      
8 H 0.148      
9 H 0.148      
10 H 0.148      
11 H 0.148      
12 H 0.148      
13 H 0.148      


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 -0.592 0.592
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.353 0.000 0.000
y 0.000 -26.353 0.000
z 0.000 0.000 -30.315
Traceless
 xyz
x 1.981 0.000 0.000
y 0.000 1.981 0.000
z 0.000 0.000 -3.962
Polar
3z2-r2-7.924
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 7.195 0.000 0.000
y 0.000 7.194 0.000
z 0.000 0.000 6.633


<r2> (average value of r2) Å2
<r2> 90.064
(<r2>)1/2 9.490