return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C(CH3)3NH2 (2-Propanamine, 2-methyl-)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-213.018092
Energy at 298.15K-213.031040
HF Energy-212.320521
Nuclear repulsion energy200.106011
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 MP2/6-31G*
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' 3473 3275 1.28      
2 A' 3207 3024 35.88      
3 A' 3183 3002 60.85      
4 A' 3176 2995 2.17      
5 A' 3097 2921 2.56      
6 A' 3084 2908 19.35      
7 A' 1718 1620 33.15      
8 A' 1578 1488 8.87      
9 A' 1561 1472 2.37      
10 A' 1545 1457 0.12      
11 A' 1479 1394 5.03      
12 A' 1451 1368 15.19      
13 A' 1338 1262 14.70      
14 A' 1301 1227 30.91      
15 A' 1097 1034 14.09      
16 A' 999 942 10.34      
17 A' 959 904 22.75      
18 A' 942 888 114.75      
19 A' 770 727 1.58      
20 A' 462 436 9.41      
21 A' 431 407 0.08      
22 A' 350 330 1.34      
23 A' 295 278 0.01      
24 A" 3575 3371 0.35      
25 A" 3203 3020 0.84      
26 A" 3179 2998 29.55      
27 A" 3173 2992 13.72      
28 A" 3094 2917 32.09      
29 A" 1569 1479 6.09      
30 A" 1550 1461 0.06      
31 A" 1541 1453 0.04      
32 A" 1457 1374 15.03      
33 A" 1402 1322 0.39      
34 A" 1169 1102 1.85      
35 A" 1047 987 0.83      
36 A" 989 932 0.05      
37 A" 974 918 0.46      
38 A" 464 438 7.21      
39 A" 358 338 8.98      
40 A" 320 301 29.47      
41 A" 304 286 7.97      
42 A" 236 222 4.59      

Unscaled Zero Point Vibrational Energy (zpe) 33548.1 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 31635.9 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 MP2/6-31G*
ABC
0.15421 0.15346 0.15034

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.011 0.013 0.000
N2 -0.544 1.381 0.000
C3 1.522 -0.024 0.000
C4 -0.544 -0.681 1.249
C5 -0.544 -0.681 -1.249
H6 -0.196 1.882 -0.818
H7 -0.196 1.882 0.818
H8 1.903 -1.052 0.000
H9 1.915 0.485 -0.888
H10 1.915 0.485 0.888
H11 -0.184 -0.178 2.154
H12 -0.184 -0.178 -2.154
H13 -1.637 -0.653 1.252
H14 -0.212 -1.724 1.286
H15 -1.637 -0.653 -1.252
H16 -0.212 -1.724 -1.286

Atom - Atom Distances (Å)
  C1 N2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C11.46801.53321.52531.52532.04802.04802.18972.17242.17242.16902.16902.15812.17072.15812.1707
N21.46802.49862.41072.41071.02011.02013.45032.76392.76392.68272.68272.62653.37682.62653.3768
C31.53322.49862.50232.50232.69322.69321.09601.09611.09612.75162.75163.45622.74803.45622.7480
C41.52532.41072.50232.49773.31062.62212.77203.46022.74571.09643.45841.09341.09482.72962.7611
C51.52532.41072.50232.49772.62213.31062.77202.74573.46023.45841.09642.72962.76111.09341.0948
H62.04801.02012.69323.31062.62211.63543.69862.53263.05253.61522.45473.57564.17452.94783.6358
H72.04801.02012.69322.62213.31061.63543.69863.05252.53262.45473.61522.94783.63583.57564.1745
H82.18973.45031.09602.77202.77203.69863.69861.77471.77473.12323.12323.77592.56483.77592.5648
H92.17242.76391.09613.46022.74572.53263.05251.77471.77543.75412.53894.30043.75903.74803.0924
H102.17242.76391.09612.74573.46023.05252.53261.77471.77542.53893.75413.74803.09244.30043.7590
H112.16902.68272.75161.09643.45843.61522.45473.12323.75412.53894.30721.77541.77303.73343.7714
H122.16902.68272.75163.45841.09642.45473.61523.12322.53893.75414.30723.73343.77141.77541.7730
H132.15812.62653.45621.09342.72963.57562.94783.77594.30043.74801.77543.73341.78292.50423.1017
H142.17073.37682.74801.09482.76114.17453.63582.56483.75903.09241.77303.77141.78293.10172.5725
H152.15812.62653.45622.72961.09342.94783.57563.77593.74804.30043.73341.77542.50423.10171.7829
H162.17073.37682.74802.76111.09483.63584.17452.56483.09243.75903.77141.77303.10172.57251.7829

picture of 2-Propanamine, 2-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.479 C1 N2 H7 109.479
C1 C3 H8 111.701 C1 C3 H9 110.317
C1 C3 H10 110.317 C1 C4 H11 110.578
C1 C4 H13 109.896 C1 C4 H14 110.819
C1 C5 H12 110.578 C1 C5 H15 109.896
N2 C1 C3 112.703 N2 C1 C4 107.277
N2 C1 C5 107.277 C3 C1 C4 109.795
C3 C1 C5 109.795 C4 C1 C5 109.922
H6 N2 H7 106.568 H8 C3 H9 108.115
H8 C3 H10 108.115 H9 C3 H10 108.167
H11 C4 H13 108.330 H11 C4 H14 108.025
H12 C5 H15 108.330 H13 C4 H14 109.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability