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All results from a given calculation for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

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 C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-156.744336
Energy at 298.15K-156.752159
HF Energy-156.150645
Nuclear repulsion energy119.502631
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 A1 3176 3018 11.10      
2 A1 3170 3012 17.55      
3 A1 3062 2910 27.49      
4 A1 1719 1634 7.77      
5 A1 1519 1444 12.34      
6 A1 1456 1383 0.05      
7 A1 1421 1350 0.59      
8 A1 1089 1035 3.02      
9 A1 831 789 0.13      
10 A1 373 355 0.15      
11 A2 3131 2976 0.00      
12 A2 1488 1414 0.00      
13 A2 1026 975 0.00      
14 A2 706 671 0.00      
15 A2 154 146 0.00      
16 B1 3133 2977 41.88      
17 B1 1506 1431 17.76      
18 B1 1111 1056 0.37      
19 B1 871 828 42.77      
20 B1 416 396 6.67      
21 B1 205 194 0.58      
22 B2 3271 3109 16.20      
23 B2 3169 3011 19.30      
24 B2 3059 2906 21.45      
25 B2 1506 1431 4.42      
26 B2 1426 1355 10.12      
27 B2 1313 1247 1.95      
28 B2 992 943 0.06      
29 B2 973 925 0.09      
30 B2 430 409 1.45      

Unscaled Zero Point Vibrational Energy (zpe) 23851.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 22663.3 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 MP2/6-311G**
ABC
0.30416 0.27931 0.15393

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.120
C2 0.000 0.000 1.462
H3 0.000 0.928 2.025
H4 0.000 -0.928 2.025
C5 0.000 1.276 -0.680
C6 0.000 -1.276 -0.680
H7 0.000 2.156 -0.033
H8 0.881 1.322 -1.330
H9 -0.881 1.322 -1.330
H10 0.000 -2.156 -0.033
H11 -0.881 -1.322 -1.330
H12 0.881 -1.322 -1.330

Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C11.34182.11922.11921.50611.50612.16172.15122.15122.16172.15122.1512
C21.34181.08591.08592.49322.49322.62363.21253.21252.62363.21253.2125
H32.11921.08591.85672.72753.48962.39643.49153.49153.70804.13514.1351
H42.11921.08591.85673.48962.72753.70804.13514.13512.39643.49153.4915
C51.50612.49322.72753.48962.55191.09281.09631.09633.49272.81912.8191
C61.50612.49323.48962.72752.55193.49272.81912.81911.09281.09631.0963
H72.16172.62362.39643.70801.09283.49271.77691.77694.31263.81543.8154
H82.15123.21253.49154.13511.09632.81911.77691.76283.81543.17732.6434
H92.15123.21253.49154.13511.09632.81911.77691.76283.81542.64343.1773
H102.16172.62363.70802.39643.49271.09284.31263.81543.81541.77691.7769
H112.15123.21254.13513.49152.81911.09633.81543.17732.64341.77691.7628
H122.15123.21254.13513.49152.81911.09633.81542.64343.17731.77691.7628

picture of 1-Propene, 2-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H3 121.246 C1 C2 H4 121.246
C1 C5 H7 111.576 C1 C5 H8 110.518
C1 C5 H9 110.518 C1 C6 H10 111.576
C1 C6 H11 110.518 C1 C6 H12 110.518
C2 C1 C5 122.094 C2 C1 C6 122.094
H3 C2 H4 117.507 C5 C1 C6 115.812
H7 C5 H8 108.528 H7 C5 H9 108.528
H8 C5 H9 107.032 H10 C6 H11 108.528
H10 C6 H12 108.528 H11 C6 H12 107.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability