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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-31.622431
Energy at 298.15K-31.632920
HF Energy-31.273613
Nuclear repulsion energy79.422822
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-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 3093 2989 113.29      
2 A1 2947 2848 237.50      
3 A1 1522 1471 20.51      
4 A1 1503 1453 0.93      
5 A1 1213 1172 9.49      
6 A1 791 764 19.23      
7 A1 345 333 15.46      
8 A2 3148 3042 0.00      
9 A2 1517 1466 0.00      
10 A2 1065 1029 0.00      
11 A2 238 230 0.00      
12 E 3154 3048 75.94      
12 E 3154 3048 75.94      
13 E 3089 2985 41.73      
13 E 3089 2985 41.73      
14 E 2938 2839 70.91      
14 E 2938 2839 70.91      
15 E 1534 1482 6.48      
15 E 1534 1482 6.48      
16 E 1507 1456 10.84      
16 E 1507 1456 10.84      
17 E 1473 1423 0.12      
17 E 1473 1423 0.12      
18 E 1310 1266 6.08      
18 E 1310 1266 6.08      
19 E 1131 1093 12.73      
19 E 1131 1093 12.73      
20 E 1053 1018 18.35      
20 E 1053 1018 18.35      
21 E 410 396 0.23      
21 E 410 396 0.23      
22 E 258 249 0.41      
22 E 258 249 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 26547.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 25652.6 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-31G
ABC
0.27460 0.27460 0.15519

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.382
C2 0.000 1.433 -0.064
C3 1.241 -0.716 -0.064
C4 -1.241 -0.716 -0.064
H5 0.000 1.539 -1.183
H6 1.333 -0.769 -1.183
H7 -1.333 -0.769 -1.183
H8 -0.902 1.936 0.339
H9 0.902 1.936 0.339
H10 2.128 -0.187 0.339
H11 1.226 -1.749 0.339
H12 -1.226 -1.749 0.339
H13 -2.128 -0.187 0.339
X14 0.000 0.000 1.382

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.50051.50051.50052.19452.19452.19452.13622.13622.13622.13622.13622.13621.0000
C21.50052.48142.48141.12352.80632.80631.10881.10882.70413.43343.43342.70412.0356
C31.50052.48142.48142.80631.12352.80633.43342.70411.10881.10882.70413.43342.0356
C41.50052.48142.48142.80632.80631.12352.70413.43343.43342.70411.10881.10882.0356
H52.19451.12352.80632.80632.66522.66521.81281.81283.13363.82463.82463.13362.9908
H62.19452.80631.12352.80632.66522.66523.82463.13361.81281.81283.13363.82462.9908
H72.19452.80632.80631.12352.66522.66523.13363.82463.82463.13361.81281.81282.9908
H82.13621.10883.43342.70411.81283.82463.13361.80393.69934.25523.69932.45132.3769
H92.13621.10882.70413.43341.81283.13363.82461.80392.45133.69934.25523.69932.3769
H102.13622.70411.10883.43343.13361.81283.82463.69932.45131.80393.69934.25522.3769
H112.13623.43341.10882.70413.82461.81283.13364.25523.69931.80392.45133.69932.3769
H122.13623.43342.70411.10883.82463.13361.81283.69934.25523.69932.45131.80392.3769
H132.13622.70413.43341.10883.13363.82461.81282.45133.69934.25523.69931.80392.3769
X141.00002.03562.03562.03562.99082.99082.99082.37692.37692.37692.37692.37692.3769

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.718 N1 C2 H8 108.988
N1 C2 H9 108.988 N1 C3 H6 112.718
N1 C3 H10 108.988 N1 C3 H11 108.988
N1 C4 H7 112.718 N1 C4 H12 108.988
N1 C4 H13 108.988 C2 N1 C3 111.555
C2 N1 C4 111.555 C2 N1 X14 107.298
C3 N1 C4 111.555 C3 N1 X14 107.298
C4 N1 X14 107.298 H5 C2 H8 108.604
H5 C2 H9 108.604 H6 C3 H10 108.604
H6 C3 H11 108.604 H7 C4 H12 108.604
H7 C4 H13 108.604 H8 C2 H9 108.872
H10 C3 H11 108.872 H12 C4 H13 108.872
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability