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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-173.986454
Energy at 298.15K-173.997004
HF Energy-173.336066
Nuclear repulsion energy135.756063
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 MP2/6-311G**
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' 3520 3344 0.83      
2 A' 3172 3014 46.87      
3 A' 3156 2998 40.89      
4 A' 3069 2916 5.08      
5 A' 2996 2847 69.49      
6 A' 1647 1565 33.41      
7 A' 1530 1453 7.00      
8 A' 1515 1439 4.48      
9 A' 1432 1360 19.20      
10 A' 1399 1329 13.83      
11 A' 1229 1168 4.31      
12 A' 1182 1123 15.47      
13 A' 1025 974 4.44      
14 A' 897 852 117.26      
15 A' 843 801 3.00      
16 A' 478 454 9.70      
17 A' 366 348 0.08      
18 A' 280 266 0.20      
19 A" 3614 3434 0.00      
20 A" 3168 3010 0.20      
21 A" 3153 2996 20.15      
22 A" 3066 2913 35.54      
23 A" 1509 1434 0.04      
24 A" 1506 1431 0.50      
25 A" 1440 1368 16.52      
26 A" 1398 1328 0.76      
27 A" 1285 1221 0.21      
28 A" 1066 1013 1.27      
29 A" 980 931 0.34      
30 A" 942 895 0.05      
31 A" 412 391 10.04      
32 A" 295 280 31.68      
33 A" 211 201 8.71      

Unscaled Zero Point Vibrational Energy (zpe) 26887.8 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 25548.8 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 MP2/6-311G**
ABC
0.27989 0.26681 0.15640

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.295 0.222 0.000
N2 -0.921 1.044 0.000
H3 1.216 0.830 0.000
C4 0.295 -0.638 1.259
C5 0.295 -0.638 -1.259
H6 -0.910 1.656 -0.812
H7 -0.910 1.656 0.812
H8 -0.607 -1.258 1.277
H9 -0.607 -1.258 -1.277
H10 1.176 -1.286 1.289
H11 1.176 -1.286 -1.289
H12 0.301 -0.014 2.159
H13 0.301 -0.014 -2.159

Atom - Atom Distances (Å)
  C1 N2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.46801.10381.52451.52452.04172.04172.15252.15252.17082.17082.17152.1715
N21.46802.14802.42762.42761.01671.01672.65072.65073.38973.38972.69672.6967
H31.10382.14802.14222.14222.42132.42133.05163.05162.47842.47842.49202.4920
C41.52452.42762.14222.51703.31702.62991.09412.76141.09412.77241.09543.4737
C51.52452.42762.14222.51702.62993.31702.76141.09412.77241.09413.47371.0954
H62.04171.01672.42133.31702.62991.62343.59772.96614.17413.63843.61652.4638
H72.04171.01672.42132.62993.31701.62342.96613.59773.63844.17412.46383.6165
H82.15252.65073.05161.09412.76143.59772.96612.55401.78313.12471.77413.7648
H92.15252.65073.05162.76141.09412.96613.59772.55403.12471.78313.76481.7741
H102.17083.38972.47841.09412.77244.17413.63841.78313.12472.57801.77223.7777
H112.17083.38972.47842.77241.09413.63844.17413.12471.78312.57803.77771.7722
H122.17152.69672.49201.09543.47373.61652.46381.77413.76481.77223.77774.3172
H132.17152.69672.49203.47371.09542.46383.61653.76481.77413.77771.77224.3172

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 109.161 C1 N2 H7 109.161
C1 C4 H8 109.475 C1 C4 H10 110.926
C1 C4 H12 110.899 C1 C5 H9 109.475
C1 C5 H11 110.926 C1 C5 H13 110.899
N2 C1 H3 112.512 N2 C1 C4 108.417
N2 C1 C5 108.417 H3 C1 C4 108.121
H3 C1 C5 108.121 C4 C1 C5 111.288
H6 N2 H7 105.949 H8 C4 H10 109.154
H8 C4 H12 108.245 H9 C5 H11 109.154
H9 C5 H13 108.245 H10 C4 H12 108.077
H11 C5 H13 108.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability