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All results from a given calculation for CH3CH(NH2)CH3 (2-Propanamine)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-173.941878
Energy at 298.15K-173.952516
HF Energy-173.303296
Nuclear repulsion energy136.181776
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3560 3327 0.96      
2 A' 3237 3025 43.26      
3 A' 3219 3008 39.30      
4 A' 3126 2921 4.43      
5 A' 3038 2839 73.05      
6 A' 1697 1586 32.61      
7 A' 1572 1469 4.73      
8 A' 1558 1456 2.83      
9 A' 1471 1375 14.04      
10 A' 1428 1335 18.68      
11 A' 1253 1171 3.76      
12 A' 1202 1123 17.39      
13 A' 1040 972 4.33      
14 A' 904 845 127.30      
15 A' 854 798 3.09      
16 A' 485 453 11.34      
17 A' 375 350 0.11      
18 A' 288 269 0.29      
19 A" 3664 3423 0.07      
20 A" 3233 3021 0.70      
21 A" 3217 3006 18.97      
22 A" 3124 2919 32.17      
23 A" 1551 1450 0.10      
24 A" 1549 1447 0.43      
25 A" 1474 1377 14.35      
26 A" 1435 1341 0.01      
27 A" 1304 1218 0.04      
28 A" 1079 1008 0.87      
29 A" 999 933 0.43      
30 A" 960 897 0.18      
31 A" 415 388 8.05      
32 A" 312 292 38.19      
33 A" 234 218 7.59      

Unscaled Zero Point Vibrational Energy (zpe) 27427.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 25628.6 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=FULL/6-31G**
ABC
0.28132 0.26859 0.15724

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.368 0.000
N2 -1.385 -0.111 0.000
H3 0.068 1.465 0.000
C4 0.686 -0.146 1.255
C5 0.686 -0.146 -1.255
H6 -1.870 0.261 -0.810
H7 -1.870 0.261 0.810
H8 0.649 -1.233 1.272
H9 0.649 -1.233 -1.272
H10 1.726 0.174 1.288
H11 1.726 0.174 -1.288
H12 0.191 0.226 2.151
H13 0.191 0.226 -2.151

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.46491.09971.51931.51932.04052.04052.14572.14572.16202.16202.16402.1640
N21.46492.14332.42142.42141.01451.01452.64892.64893.37863.37862.68742.6874
H31.09972.14332.13352.13352.42092.42093.03963.03962.46432.46432.48532.4853
C41.51932.42142.13352.50913.31052.62621.08822.75131.08852.76551.08973.4614
C51.51932.42142.13352.50912.62623.31052.75131.08822.76551.08853.46141.0897
H62.04051.01452.42093.31052.62621.61913.59382.96564.16373.62843.60722.4591
H72.04051.01452.42092.62623.31051.61912.96563.59383.62844.16372.45913.6072
H82.14572.64893.03961.08822.75133.59382.96562.54491.77233.11391.76423.7497
H92.14572.64893.03962.75131.08822.96563.59382.54493.11391.77233.74971.7642
H102.16203.37862.46431.08852.76554.16373.62841.77233.11392.57591.76173.7662
H112.16203.37862.46432.76551.08853.62844.16373.11391.77232.57593.76621.7617
H122.16402.68742.48531.08973.46143.60722.45911.76423.74971.76173.76624.3018
H132.16402.68742.48533.46141.08972.45913.60723.74971.76423.76621.76174.3018

picture of 2-Propanamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.418 C1 N2 H7 109.418
C1 C4 H8 109.640 C1 C4 H10 110.924
C1 C4 H12 111.010 C1 C5 H9 109.640
C1 C5 H11 110.924 C1 C5 H13 111.010
N2 C1 H3 112.600 N2 C1 C4 108.448
N2 C1 C5 108.448 H3 C1 C4 108.028
H3 C1 C5 108.028 C4 C1 C5 111.324
H6 N2 H7 105.877 H8 C4 H10 109.026
H8 C4 H12 108.209 H9 C5 H11 109.026
H9 C5 H13 108.209 H10 C4 H12 107.960
H11 C5 H13 107.960
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability