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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-173.789683
Energy at 298.15K-173.800472
HF Energy-173.268999
Nuclear repulsion energy139.101783
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 CID/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 3196 2952 54.35      
2 A1 3074 2839 146.12      
3 A1 1598 1476 19.74      
4 A1 1576 1456 0.02      
5 A1 1285 1187 18.56      
6 A1 890 823 19.98      
7 A1 384 355 10.66      
8 A2 3235 2988 0.00      
9 A2 1584 1463 0.00      
10 A2 1123 1038 0.00      
11 A2 259 239 0.00      
12 E 3240 2993 47.75      
12 E 3240 2993 47.77      
13 E 3191 2947 28.46      
13 E 3191 2947 28.46      
14 E 3061 2828 35.99      
14 E 3061 2828 36.01      
15 E 1604 1482 7.35      
15 E 1604 1482 7.34      
16 E 1576 1456 8.41      
16 E 1576 1456 8.43      
17 E 1533 1416 1.38      
17 E 1533 1416 1.38      
18 E 1394 1288 15.96      
18 E 1394 1288 15.95      
19 E 1183 1093 10.88      
19 E 1183 1093 10.89      
20 E 1125 1040 17.75      
20 E 1125 1040 17.75      
21 E 447 412 0.07      
21 E 446 412 0.07      
22 E 287 265 0.61      
22 E 287 265 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 27741.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 25624.7 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 CID/6-31G*
ABC
0.29314 0.29314 0.16629

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.380
C2 0.000 1.380 -0.063
C3 1.195 -0.690 -0.063
C4 -1.195 -0.690 -0.063
H5 0.000 1.478 -1.159
H6 1.280 -0.739 -1.159
H7 -1.280 -0.739 -1.159
H8 -0.882 1.888 0.325
H9 0.882 1.888 0.325
H10 2.076 -0.180 0.325
H11 1.194 -1.708 0.325
H12 -1.194 -1.708 0.325
H13 -2.076 -0.180 0.325
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
N11.44871.44871.44872.13342.13342.13342.08472.08472.08472.08472.08472.08471.0000
C21.44872.38942.38941.10072.70682.70681.08921.08922.62563.33283.33282.62561.9959
C31.44872.38942.38942.70681.10072.70683.33282.62561.08921.08922.62563.33281.9959
C41.44872.38942.38942.70682.70681.10072.62563.33283.33282.62561.08921.08921.9959
H52.13341.10072.70682.70682.55932.55931.77401.77403.04313.71143.71143.04312.9375
H62.13342.70681.10072.70682.55932.55933.71143.04311.77401.77403.04313.71142.9375
H72.13342.70682.70681.10072.55932.55933.04313.71143.71143.04311.77401.77402.9375
H82.08471.08923.33282.62561.77403.71143.04311.76373.60954.15233.60952.38862.3359
H92.08471.08922.62563.33281.77403.04313.71141.76372.38863.60954.15233.60952.3359
H102.08472.62561.08923.33283.04311.77403.71143.60952.38861.76373.60954.15232.3359
H112.08473.33281.08922.62563.71141.77403.04314.15233.60951.76372.38863.60952.3359
H122.08473.33282.62561.08923.71143.04311.77403.60954.15233.60952.38861.76372.3359
H132.08472.62563.33281.08923.04313.71141.77402.38863.60954.15233.60951.76372.3359
X141.00001.99591.99591.99592.93752.93752.93752.33592.33592.33592.33592.33592.3359

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.898 N1 C2 H8 109.640
N1 C2 H9 109.640 N1 C3 H6 112.898
N1 C3 H10 109.640 N1 C3 H11 109.640
N1 C4 H7 112.898 N1 C4 H12 109.640
N1 C4 H13 109.640 C2 N1 C3 111.105
C2 N1 C4 111.105 C2 N1 X14 107.783
C3 N1 C4 111.105 C3 N1 X14 107.783
C4 N1 X14 107.783 H5 C2 H8 108.209
H5 C2 H9 108.209 H6 C3 H10 108.209
H6 C3 H11 108.209 H7 C4 H12 108.209
H7 C4 H13 108.209 H8 C2 H9 108.118
H10 C3 H11 108.118 H12 C4 H13 108.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability