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: HF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-173.269299
Energy at 298.15K-173.280149
HF Energy-173.269299
Nuclear repulsion energy139.280941
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 HF/6-31G*
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 3247 2918 66.69      
2 A1 3131 2813 194.51      
3 A1 1657 1488 14.83      
4 A1 1641 1474 0.40      
5 A1 1335 1200 25.15      
6 A1 903 811 19.57      
7 A1 384 345 11.57      
8 A2 3275 2943 0.00      
9 A2 1642 1475 0.00      
10 A2 1172 1053 0.00      
11 A2 260 234 0.00      
12 E 3284 2951 74.59      
12 E 3284 2951 74.59      
13 E 3238 2910 40.74      
13 E 3238 2910 40.74      
14 E 3116 2799 38.41      
14 E 3116 2799 38.41      
15 E 1662 1493 5.89      
15 E 1662 1493 5.89      
16 E 1634 1468 7.75      
16 E 1634 1468 7.75      
17 E 1595 1433 5.30      
17 E 1595 1433 5.30      
18 E 1446 1299 19.75      
18 E 1446 1299 19.75      
19 E 1228 1104 10.70      
19 E 1228 1104 10.70      
20 E 1155 1038 23.94      
20 E 1155 1038 23.94      
21 E 458 412 0.04      
21 E 458 412 0.04      
22 E 285 256 0.69      
22 E 285 256 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 28422.6 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 25537.7 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 HF/6-31G*
ABC
0.29336 0.29336 0.16558

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.360
C2 0.000 1.383 -0.059
C3 1.198 -0.691 -0.059
C4 -1.198 -0.691 -0.059
H5 0.000 1.500 -1.148
H6 1.299 -0.750 -1.148
H7 -1.299 -0.750 -1.148
H8 -0.877 1.886 0.332
H9 0.877 1.886 0.332
H10 2.072 -0.184 0.332
H11 1.195 -1.702 0.332
H12 -1.195 -1.702 0.332
H13 -2.072 -0.184 0.332

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44511.44511.44512.12702.12702.12702.08022.08022.08022.08022.08022.0802
C21.44512.39522.39521.09492.72432.72431.08421.08422.62693.33173.33172.6269
C31.44512.39522.39522.72431.09492.72433.33172.62691.08421.08422.62693.3317
C41.44512.39522.39522.72432.72431.09492.62693.33173.33172.62691.08421.0842
H52.12701.09492.72432.72432.59802.59801.76341.76343.05283.72493.72493.0528
H62.12702.72431.09492.72432.59802.59803.72493.05281.76341.76343.05283.7249
H72.12702.72432.72431.09492.59802.59803.05283.72493.72493.05281.76341.7634
H82.08021.08423.33172.62691.76343.72493.05281.75343.60264.14373.60262.3903
H92.08021.08422.62693.33171.76343.05283.72491.75342.39033.60264.14373.6026
H102.08022.62691.08423.33173.05281.76343.72493.60262.39031.75343.60264.1437
H112.08023.33171.08422.62693.72491.76343.05284.14373.60261.75342.39033.6026
H122.08023.33172.62691.08423.72493.05281.76343.60264.14373.60262.39031.7534
H132.08022.62693.33171.08423.05283.72491.76342.39033.60264.14373.60261.7534

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.010 N1 C2 H8 109.837
N1 C2 H9 109.837 N1 C3 H6 113.010
N1 C3 H10 109.837 N1 C3 H11 109.837
N1 C4 H7 113.010 N1 C4 H12 109.837
N1 C4 H13 109.837 C2 N1 C3 111.941
C2 N1 C4 111.941 C3 N1 C4 111.941
H5 C2 H8 108.041 H5 C2 H9 108.041
H6 C3 H10 108.041 H6 C3 H11 108.041
H7 C4 H12 108.041 H7 C4 H13 108.041
H8 C2 H9 107.924 H10 C3 H11 107.924
H12 C4 H13 107.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.532      
2 C -0.286      
3 C -0.286      
4 C -0.286      
5 H 0.130      
6 H 0.130      
7 H 0.130      
8 H 0.167      
9 H 0.167      
10 H 0.167      
11 H 0.167      
12 H 0.167      
13 H 0.167      


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 -0.744 0.744
CHELPG 0.000 0.002 -0.787 0.787
AIM 0.000 0.000 0.570 0.570
ESP 0.009 0.013 0.810 0.810


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.180 0.002 -0.001
y 0.002 -26.181 -0.000
z -0.001 -0.000 -29.666
Traceless
 xyz
x 1.743 0.002 -0.001
y 0.002 1.742 -0.000
z -0.001 -0.000 -3.485
Polar
3z2-r2-6.970
x2-y20.001
xy0.002
xz-0.001
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.929 -0.001 0.000
y -0.001 5.929 0.000
z 0.000 0.000 5.102


<r2> (average value of r2) Å2
<r2> 89.795
(<r2>)1/2 9.476