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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-31.940200
Energy at 298.15K-31.950856
HF Energy-31.370205
Nuclear repulsion energy81.242723
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 3117 2970 64.72      
2 A1 2973 2833 179.14      
3 A1 1538 1465 23.21      
4 A1 1512 1440 0.86      
5 A1 1224 1166 24.62      
6 A1 852 812 24.90      
7 A1 394 376 8.92      
8 A2 3169 3019 0.00      
9 A2 1522 1450 0.00      
10 A2 1070 1020 0.00      
11 A2 217 206 0.00      
12 E 3172 3023 48.37      
12 E 3172 3023 48.37      
13 E 3115 2968 31.25      
13 E 3115 2968 31.25      
14 E 2962 2823 46.96      
14 E 2962 2823 46.96      
15 E 1543 1470 8.72      
15 E 1543 1470 8.72      
16 E 1514 1442 7.92      
16 E 1514 1442 7.92      
17 E 1473 1403 0.46      
17 E 1473 1403 0.46      
18 E 1320 1258 13.63      
18 E 1320 1258 13.63      
19 E 1127 1073 10.66      
19 E 1127 1073 10.66      
20 E 1076 1026 15.95      
20 E 1076 1026 15.95      
21 E 428 408 0.01      
21 E 428 408 0.01      
22 E 286 273 0.62      
22 E 286 273 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 26809.4 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 25544.0 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 MP2/CEP-121G*
ABC
0.28911 0.28911 0.16524

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 0.416
C2 0.000 1.385 -0.069
C3 1.199 -0.692 -0.069
C4 -1.199 -0.692 -0.069
H5 0.000 1.445 -1.175
H6 1.251 -0.723 -1.175
H7 -1.251 -0.723 -1.175
H8 -0.888 1.903 0.308
H9 0.888 1.903 0.308
H10 2.092 -0.182 0.308
H11 1.204 -1.720 0.308
H12 -1.204 -1.720 0.308
H13 -2.092 -0.182 0.308
X14 0.000 0.000 1.416

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.46741.46741.46742.14982.14982.14982.10262.10262.10262.10262.10262.10261.0000
C21.46742.39872.39871.10832.68922.68921.09471.09472.64073.35173.35172.64072.0306
C31.46742.39872.39872.68921.10832.68923.35172.64071.09471.09472.64073.35172.0306
C41.46742.39872.39872.68922.68921.10832.64073.35173.35172.64071.09471.09472.0306
H52.14981.10832.68922.68922.50282.50281.78801.78803.03683.69703.69703.03682.9673
H62.14982.68921.10832.68922.50282.50283.69703.03681.78801.78803.03683.69702.9673
H72.14982.68922.68921.10832.50282.50283.03683.69703.69703.03681.78801.78802.9673
H82.10261.09473.35172.64071.78803.69703.03681.77623.63694.18373.63692.40752.3746
H92.10261.09472.64073.35171.78803.03683.69701.77622.40753.63694.18373.63692.3746
H102.10262.64071.09473.35173.03681.78803.69703.63692.40751.77623.63694.18372.3746
H112.10263.35171.09472.64073.69701.78803.03684.18373.63691.77622.40753.63692.3746
H122.10263.35172.64071.09473.69703.03681.78803.63694.18373.63692.40751.77622.3746
H132.10262.64073.35171.09473.03683.69701.78802.40753.63694.18373.63691.77622.3746
X141.00002.03062.03062.03062.96732.96732.96732.37462.37462.37462.37462.37462.3746

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.414 N1 C2 H8 109.440
N1 C2 H9 109.440 N1 C3 H6 112.414
N1 C3 H10 109.440 N1 C3 H11 109.440
N1 C4 H7 112.414 N1 C4 H12 109.440
N1 C4 H13 109.440 C2 N1 C3 109.638
C2 N1 C4 109.638 C2 N1 X14 109.304
C3 N1 C4 109.638 C3 N1 X14 109.304
C4 N1 X14 109.304 H5 C2 H8 108.510
H5 C2 H9 108.510 H6 C3 H10 108.510
H6 C3 H11 108.510 H7 C4 H12 108.510
H7 C4 H13 108.510 H8 C2 H9 108.440
H10 C3 H11 108.440 H12 C4 H13 108.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability