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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-31.669706
Energy at 298.15K-31.680170
HF Energy-31.283987
Nuclear repulsion energy79.781825
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 MP2/CEP-121G
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 3034 2961 87.17      
2 A1 2874 2805 227.34      
3 A1 1519 1482 18.60      
4 A1 1501 1465 0.42      
5 A1 1206 1177 22.18      
6 A1 784 765 24.56      
7 A1 344 335 12.74      
8 A2 3089 3015 0.00      
9 A2 1516 1480 0.00      
10 A2 1063 1037 0.00      
11 A2 213 208 0.00      
12 E 3096 3022 58.47      
12 E 3096 3022 58.47      
13 E 3029 2957 34.69      
13 E 3029 2957 34.69      
14 E 2862 2793 60.80      
14 E 2862 2793 60.80      
15 E 1534 1497 5.26      
15 E 1534 1497 5.26      
16 E 1499 1463 9.41      
16 E 1499 1463 9.41      
17 E 1471 1436 0.01      
17 E 1471 1436 0.01      
18 E 1306 1275 9.03      
18 E 1306 1275 9.03      
19 E 1116 1090 13.17      
19 E 1116 1090 13.17      
20 E 1047 1022 19.12      
20 E 1047 1022 19.12      
21 E 409 399 0.05      
21 E 409 399 0.05      
22 E 249 243 0.79      
22 E 249 243 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 26189.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 25561.1 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 MP2/CEP-121G
ABC
0.27673 0.27673 0.15635

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.380
C2 0.000 1.428 -0.064
C3 1.237 -0.714 -0.064
C4 -1.237 -0.714 -0.064
H5 0.000 1.530 -1.176
H6 1.325 -0.765 -1.176
H7 -1.325 -0.765 -1.176
H8 -0.895 1.929 0.337
H9 0.895 1.929 0.337
H10 2.118 -0.189 0.337
H11 1.223 -1.739 0.337
H12 -1.223 -1.739 0.337
H13 -2.118 -0.189 0.337
X14 0.000 0.000 1.380

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.49551.49551.49552.18282.18282.18282.12672.12672.12672.12672.12672.12671.0000
C21.49552.47332.47331.11702.79322.79321.10101.10102.69463.41883.41882.69462.0312
C31.49552.47332.47332.79321.11702.79323.41882.69461.10101.10102.69463.41882.0312
C41.49552.47332.47332.79322.79321.11702.69463.41883.41882.69461.10101.10102.0312
H52.18281.11702.79322.79322.65002.65001.80251.80253.11933.80443.80443.11932.9796
H62.18282.79321.11702.79322.65002.65003.80443.11931.80251.80253.11933.80442.9796
H72.18282.79322.79321.11702.65002.65003.11933.80443.80443.11931.80251.80252.9796
H82.12671.10103.41882.69461.80253.80443.11931.79013.68284.23563.68282.44562.3687
H92.12671.10102.69463.41881.80253.11933.80441.79012.44563.68284.23563.68282.3687
H102.12672.69461.10103.41883.11931.80253.80443.68282.44561.79013.68284.23562.3687
H112.12673.41881.10102.69463.80441.80253.11934.23563.68281.79012.44563.68282.3687
H122.12673.41882.69461.10103.80443.11931.80253.68284.23563.68282.44561.79012.3687
H132.12672.69463.41881.10103.11933.80441.80252.44563.68284.23563.68281.79012.3687
X141.00002.03122.03122.03122.97962.97962.97962.36872.36872.36872.36872.36872.3687

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.531 N1 C2 H8 109.032
N1 C2 H9 109.032 N1 C3 H6 112.531
N1 C3 H10 109.032 N1 C3 H11 109.032
N1 C4 H7 112.531 N1 C4 H12 109.032
N1 C4 H13 109.032 C2 N1 C3 111.561
C2 N1 C4 111.561 C2 N1 X14 107.290
C3 N1 C4 111.561 C3 N1 X14 107.290
C4 N1 X14 107.290 H5 C2 H8 108.710
H5 C2 H9 108.710 H6 C3 H10 108.710
H6 C3 H11 108.710 H7 C4 H12 108.710
H7 C4 H13 108.710 H8 C2 H9 108.758
H10 C3 H11 108.758 H12 C4 H13 108.758
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability