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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-172.743563
Energy at 298.15K-172.754186
HF Energy-172.307104
Nuclear repulsion energy136.051661
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 QCISD/3-21G
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 3051 2957 49.22      
2 A1 2931 2840 141.00      
3 A1 1578 1530 19.63      
4 A1 1525 1478 0.08      
5 A1 1233 1195 7.99      
6 A1 769 746 15.42      
7 A1 345 335 13.52      
8 A2 3086 2991 0.00      
9 A2 1575 1527 0.00      
10 A2 1081 1048 0.00      
11 A2 281 272 0.00      
12 E 3093 2997 42.13      
12 E 3093 2997 42.13      
13 E 3046 2952 24.97      
13 E 3046 2952 24.97      
14 E 2921 2831 27.97      
14 E 2921 2831 27.97      
15 E 1588 1540 3.04      
15 E 1588 1540 3.04      
16 E 1560 1512 11.31      
16 E 1560 1512 11.31      
17 E 1489 1443 0.25      
17 E 1489 1443 0.25      
18 E 1297 1257 3.23      
18 E 1297 1257 3.23      
19 E 1148 1113 11.15      
19 E 1148 1113 11.15      
20 E 1030 998 20.06      
20 E 1030 998 20.06      
21 E 419 406 0.15      
21 E 419 406 0.15      
22 E 273 265 0.69      
22 E 273 265 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 26592.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 25773.3 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 QCISD/3-21G
ABC
0.27920 0.27920 0.15824

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.394
C2 0.000 1.419 -0.067
C3 1.229 -0.709 -0.067
C4 -1.229 -0.709 -0.067
H5 0.000 1.513 -1.174
H6 1.310 -0.757 -1.174
H7 -1.310 -0.757 -1.174
H8 -0.894 1.921 0.328
H9 0.894 1.921 0.328
H10 2.111 -0.187 0.328
H11 1.217 -1.735 0.328
H12 -1.217 -1.735 0.328
H13 -2.111 -0.187 0.328
X14 0.000 0.000 1.394

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.49181.49181.49182.17892.17892.17892.12002.12002.12002.12002.12002.12001.0000
C21.49182.45722.45721.11042.77002.77001.09891.09892.68123.40303.40302.68122.0368
C31.49182.45722.45722.77001.11042.77003.40302.68121.09891.09892.68123.40302.0368
C41.49182.45722.45722.77002.77001.11042.68123.40303.40302.68121.09891.09892.0368
H52.17891.11042.77002.77002.62102.62101.79461.79463.09853.77953.77953.09852.9805
H62.17892.77001.11042.77002.62102.62103.77953.09851.79461.79463.09853.77952.9805
H72.17892.77002.77001.11042.62102.62103.09853.77953.77953.09851.79461.79462.9805
H82.12001.09893.40302.68121.79463.77953.09851.78733.67024.22143.67022.43422.3720
H92.12001.09892.68123.40301.79463.09853.77951.78732.43423.67024.22143.67022.3720
H102.12002.68121.09893.40303.09851.79463.77953.67022.43421.78733.67024.22142.3720
H112.12003.40301.09892.68123.77951.79463.09854.22143.67021.78732.43423.67022.3720
H122.12003.40302.68121.09893.77953.09851.79463.67024.22143.67022.43421.78732.3720
H132.12002.68123.40301.09893.09853.77951.79462.43423.67024.22143.67021.78732.3720
X141.00002.03682.03682.03682.98052.98052.98052.37202.37202.37202.37202.37202.3720

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.903 N1 C2 H8 108.882
N1 C2 H9 108.882 N1 C3 H6 112.903
N1 C3 H10 108.881 N1 C3 H11 108.882
N1 C4 H7 112.903 N1 C4 H12 108.882
N1 C4 H13 108.881 C2 N1 C3 110.884
C2 N1 C4 110.884 C2 N1 X14 108.019
C3 N1 C4 110.884 C3 N1 X14 108.019
C4 N1 X14 108.019 H5 C2 H8 108.643
H5 C2 H9 108.643 H6 C3 H10 108.643
H6 C3 H11 108.643 H7 C4 H12 108.643
H7 C4 H13 108.643 H8 C2 H9 108.815
H10 C3 H11 108.815 H12 C4 H13 108.815
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability