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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-157.122086
Energy at 298.15K-157.129864
HF Energy-157.122086
Nuclear repulsion energy 
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 B97D3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3096 3036 14.84      
2 A1 3075 3015 25.08      
3 A1 2972 2914 50.90      
4 A1 1702 1668 12.68      
5 A1 1504 1474 8.73      
6 A1 1439 1411 0.71      
7 A1 1412 1384 0.00      
8 A1 1077 1056 4.04      
9 A1 807 791 0.07      
10 A1 374 367 0.27      
11 A2 3017 2957 0.00      
12 A2 1472 1443 0.00      
13 A2 1015 995 0.00      
14 A2 690 676 0.00      
15 A2 166 163 0.00      
16 B1 3020 2961 64.52      
17 B1 1490 1461 14.26      
18 B1 1096 1075 0.74      
19 B1 876 859 43.32      
20 B1 424 416 5.35      
21 B1 207 203 0.64      
22 B2 3174 3112 28.25      
23 B2 3073 3013 30.80      
24 B2 2966 2908 25.67      
25 B2 1487 1457 3.55      
26 B2 1406 1379 4.25      
27 B2 1283 1258 5.13      
28 B2 975 956 0.23      
29 B2 956 937 0.01      
30 B2 430 422 1.38      

Unscaled Zero Point Vibrational Energy (zpe) 23339.7 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 22882.3 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 B97D3/6-31G*
ABC
0.30187 0.27753 0.15284

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.123
C2 0.000 0.000 1.466
H3 0.000 0.929 2.039
H4 0.000 -0.929 2.039
C5 0.000 1.279 -0.681
C6 0.000 -1.279 -0.681
H7 0.000 2.168 -0.037
H8 0.883 1.330 -1.340
H9 -0.883 1.330 -1.340
H10 0.000 -2.168 -0.037
H11 -0.883 -1.330 -1.340
H12 0.883 -1.330 -1.340

Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C11.34342.13012.13011.51041.51042.17432.16552.16552.17432.16552.1655
C21.34341.09181.09182.49912.49912.63843.22873.22872.63843.22873.2287
H32.13011.09181.85812.74303.50382.41823.51633.51633.72914.16024.1602
H42.13011.09181.85813.50382.74303.72914.16024.16022.41823.51633.5163
C51.51042.49912.74303.50382.55761.09831.10321.10323.50692.83212.8321
C61.51042.49913.50382.74302.55763.50692.83212.83211.09831.10321.1032
H72.17432.63842.41823.72911.09833.50691.78361.78364.33683.83653.8365
H82.16553.22873.51634.16021.10322.83211.78361.76623.83653.19312.6602
H92.16553.22873.51634.16021.10322.83211.78361.76623.83652.66023.1931
H102.17432.63843.72912.41823.50691.09834.33683.83653.83651.78361.7836
H112.16553.22874.16023.51632.83211.10323.83653.19312.66021.78361.7662
H122.16553.22874.16023.51632.83211.10323.83652.66023.19311.78361.7662

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 121.800 C1 C2 H4 121.800
C1 C5 H7 111.324 C1 C5 H8 110.909
C1 C5 H9 110.909 C1 C6 H10 111.324
C1 C6 H11 110.909 C1 C6 H12 110.909
C2 C1 C5 121.479 C2 C1 C6 121.479
H3 C2 H4 116.400 C5 C1 C6 117.041
H7 C5 H8 108.459 H7 C5 H9 108.459
H8 C5 H9 106.618 H10 C6 H11 108.459
H10 C6 H12 108.459 H11 C6 H12 106.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.225      
2 C -0.398      
3 H 0.133      
4 H 0.133      
5 C -0.516      
6 C -0.516      
7 H 0.157      
8 H 0.156      
9 H 0.156      
10 H 0.157      
11 H 0.156      
12 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.518 0.518
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.559 0.000 0.000
y 0.000 -25.317 0.000
z 0.000 0.000 -25.752
Traceless
 xyz
x -2.024 0.000 0.000
y 0.000 1.338 0.000
z 0.000 0.000 0.686
Polar
3z2-r21.372
x2-y2-2.241
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.311 0.000 0.000
y 0.000 6.626 0.000
z 0.000 0.000 8.383


<r2> (average value of r2) Å2
<r2> 91.381
(<r2>)1/2 9.559