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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-173.930830
Energy at 298.15K-173.941562
HF Energy-173.285765
Nuclear repulsion energy138.955195
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=FULL/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 3167 2974 48.23      
2 A1 3019 2835 182.14      
3 A1 1548 1454 21.03      
4 A1 1520 1428 0.76      
5 A1 1241 1166 29.88      
6 A1 861 808 26.46      
7 A1 391 367 9.55      
8 A2 3222 3027 0.00      
9 A2 1536 1443 0.00      
10 A2 1089 1022 0.00      
11 A2 251 236 0.00      
12 E 3225 3029 35.50      
12 E 3225 3029 35.50      
13 E 3166 2974 25.88      
13 E 3166 2974 25.88      
14 E 3010 2827 53.25      
14 E 3010 2827 53.25      
15 E 1555 1461 9.86      
15 E 1555 1461 9.86      
16 E 1528 1436 6.97      
16 E 1528 1436 6.97      
17 E 1480 1390 0.79      
17 E 1480 1390 0.79      
18 E 1341 1259 16.77      
18 E 1341 1259 16.77      
19 E 1151 1081 9.19      
19 E 1151 1081 9.19      
20 E 1092 1025 15.79      
20 E 1092 1025 15.79      
21 E 429 403 0.01      
21 E 429 403 0.01      
22 E 288 271 0.45      
22 E 288 271 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 27187.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 25534.7 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 MP2=FULL/6-31+G**
ABC
0.29253 0.29253 0.16633

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.392
C2 0.000 1.381 -0.064
C3 1.196 -0.690 -0.064
C4 -1.196 -0.690 -0.064
H5 0.000 1.460 -1.163
H6 1.264 -0.730 -1.163
H7 -1.264 -0.730 -1.163
H8 -0.884 1.889 0.317
H9 0.884 1.889 0.317
H10 2.078 -0.179 0.317
H11 1.194 -1.710 0.317
H12 -1.194 -1.710 0.317
H13 -2.078 -0.179 0.317
X14 0.000 0.000 1.392

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.45381.45381.45382.13302.13302.13302.08662.08662.08662.08662.08662.08661.0000
C21.45382.39112.39111.10222.69462.69461.08841.08842.62553.33473.33472.62552.0063
C31.45382.39112.39112.69461.10222.69463.33472.62551.08841.08842.62553.33472.0063
C41.45382.39112.39112.69462.69461.10222.62553.33473.33472.62551.08841.08842.0063
H52.13301.10222.69462.69462.52862.52861.77651.77653.03203.69643.69643.03202.9428
H62.13302.69461.10222.69462.52862.52863.69643.03201.77651.77653.03203.69642.9428
H72.13302.69462.69461.10222.52862.52863.03203.69643.69643.03201.77651.77652.9428
H82.08661.08843.33472.62551.77653.69643.03201.76773.61184.15523.61182.38752.3460
H92.08661.08842.62553.33471.77653.03203.69641.76772.38753.61184.15523.61182.3460
H102.08662.62551.08843.33473.03201.77653.69643.61182.38751.76773.61184.15522.3460
H112.08663.33471.08842.62553.69641.77653.03204.15523.61181.76772.38753.61182.3460
H122.08663.33472.62551.08843.69643.03201.77653.61184.15523.61182.38751.76772.3460
H132.08662.62553.33471.08843.03203.69641.77652.38753.61184.15523.61181.76772.3460
X141.00002.00632.00632.00632.94282.94282.94282.34602.34602.34602.34602.34602.3460

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.402 N1 C2 H8 109.493
N1 C2 H9 109.493 N1 C3 H6 112.402
N1 C3 H10 109.493 N1 C3 H11 109.493
N1 C4 H7 112.402 N1 C4 H12 109.493
N1 C4 H13 109.493 C2 N1 C3 110.644
C2 N1 C4 110.644 C2 N1 X14 108.271
C3 N1 C4 110.644 C3 N1 X14 108.271
C4 N1 X14 108.271 H5 C2 H8 108.386
H5 C2 H9 108.386 H6 C3 H10 108.386
H6 C3 H11 108.386 H7 C4 H12 108.386
H7 C4 H13 108.386 H8 C2 H9 108.601
H10 C3 H11 108.601 H12 C4 H13 108.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability