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: B3LYP/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 B3LYP/6-31+G**
 hartrees
Energy at 0K-174.493081
Energy at 298.15K-174.503698
Nuclear repulsion energy138.160416
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/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 3070 2960 41.74      
2 A1 2923 2818 224.77      
3 A1 1507 1453 25.64      
4 A1 1486 1433 0.09      
5 A1 1207 1164 25.34      
6 A1 833 803 26.34      
7 A1 366 353 11.09      
8 A2 3111 3000 0.00      
9 A2 1492 1438 0.00      
10 A2 1070 1032 0.00      
11 A2 254 245 0.00      
12 E 3115 3003 45.59      
12 E 3115 3003 45.60      
13 E 3066 2956 36.02      
13 E 3066 2956 36.03      
14 E 2906 2802 61.81      
14 E 2906 2802 61.81      
15 E 1515 1460 11.53      
15 E 1515 1460 11.53      
16 E 1486 1433 8.20      
16 E 1486 1433 8.20      
17 E 1446 1394 0.99      
17 E 1446 1394 0.99      
18 E 1308 1261 13.73      
18 E 1308 1261 13.73      
19 E 1122 1082 7.58      
19 E 1122 1082 7.58      
20 E 1060 1023 22.53      
20 E 1060 1023 22.53      
21 E 423 408 0.01      
21 E 423 408 0.01      
22 E 273 263 0.61      
22 E 273 263 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 26379.9 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 25435.5 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/6-31+G**
ABC
0.28897 0.28897 0.16348

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.371
C2 0.000 1.391 -0.061
C3 1.205 -0.696 -0.061
C4 -1.205 -0.696 -0.061
H5 0.000 1.501 -1.164
H6 1.300 -0.751 -1.164
H7 -1.300 -0.751 -1.164
H8 -0.886 1.901 0.331
H9 0.886 1.901 0.331
H10 2.089 -0.183 0.331
H11 1.203 -1.718 0.331
H12 -1.203 -1.718 0.331
H13 -2.089 -0.183 0.331
X14 0.000 0.000 1.371

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.45671.45671.45672.14702.14702.14702.09772.09772.09772.09772.09772.09771.0000
C21.45672.41012.41011.10922.73822.73821.09471.09472.64533.35703.35702.64531.9960
C31.45672.41012.41012.73821.10922.73823.35702.64531.09471.09472.64533.35701.9960
C41.45672.41012.41012.73822.73821.10922.64533.35703.35702.64531.09471.09471.9960
H52.14701.10922.73822.73822.60042.60041.78371.78373.07233.74803.74803.07232.9460
H62.14702.73821.10922.73822.60042.60043.74803.07231.78371.78373.07233.74802.9460
H72.14702.73822.73821.10922.60042.60043.07233.74803.74803.07231.78371.78372.9460
H82.09771.09473.35702.64531.78373.74803.07231.77243.63274.17873.63272.40632.3407
H92.09771.09472.64533.35701.78373.07233.74801.77242.40633.63274.17873.63272.3407
H102.09772.64531.09473.35703.07231.78373.74803.63272.40631.77243.63274.17872.3407
H112.09773.35701.09472.64533.74801.78373.07234.17873.63271.77242.40633.63272.3407
H122.09773.35702.64531.09473.74803.07231.78373.63274.17873.63272.40631.77242.3407
H132.09772.64533.35701.09473.07233.74801.78372.40633.63274.17873.63271.77242.3407
X141.00001.99601.99601.99602.94602.94602.94602.34072.34072.34072.34072.34072.3407

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.897 N1 C2 H8 109.793
N1 C2 H9 109.793 N1 C3 H6 112.897
N1 C3 H10 109.793 N1 C3 H11 109.793
N1 C4 H7 112.897 N1 C4 H12 109.793
N1 C4 H13 109.793 C2 N1 C3 111.633
C2 N1 C4 111.633 C2 N1 X14 107.212
C3 N1 C4 111.633 C3 N1 X14 107.212
C4 N1 X14 107.212 H5 C2 H8 108.062
H5 C2 H9 108.062 H6 C3 H10 108.062
H6 C3 H11 108.062 H7 C4 H12 108.062
H7 C4 H13 108.062 H8 C2 H9 108.099
H10 C3 H11 108.099 H12 C4 H13 108.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.133     -0.300
2 C -0.354     -0.247
3 C -0.354     -0.214
4 C -0.354     -0.161
5 H 0.125     0.093
6 H 0.125     0.084
7 H 0.125     0.075
8 H 0.136     0.125
9 H 0.136     0.120
10 H 0.136     0.116
11 H 0.136     0.113
12 H 0.136     0.096
13 H 0.136     0.100


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 -0.588 0.588
CHELPG        
AIM        
ESP 0.012 0.014 0.692 0.693


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.650 0.000 0.000
y 0.000 -26.650 0.000
z 0.000 0.000 -30.637
Traceless
 xyz
x 1.994 0.000 0.000
y 0.000 1.994 0.000
z 0.000 0.000 -3.987
Polar
3z2-r2-7.975
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 7.310 0.000 0.000
y 0.000 7.311 0.000
z 0.000 0.000 6.746


<r2> (average value of r2) Å2
<r2> 91.233
(<r2>)1/2 9.552