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 C3H6O2 (1,3-Dioxolane)

using model chemistry: PBEPBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes C1 1A

Conformer 1 (C2)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at PBEPBE/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at PBEPBE/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-268.041792
Energy at 298.15K-268.049998
Nuclear repulsion energy193.017376
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 PBEPBE/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3050 3032 25.03      
2 A 3025 3007 38.81      
3 A 2994 2977 39.39      
4 A 2945 2928 70.50      
5 A 2908 2891 55.10      
6 A 2817 2801 137.04      
7 A 1460 1452 2.20      
8 A 1446 1437 3.12      
9 A 1430 1421 1.84      
10 A 1361 1353 12.87      
11 A 1309 1302 1.52      
12 A 1279 1272 0.45      
13 A 1217 1210 4.83      
14 A 1172 1165 1.87      
15 A 1158 1152 1.39      
16 A 1136 1130 62.30      
17 A 1103 1097 17.54      
18 A 1071 1064 105.43      
19 A 1023 1017 28.41      
20 A 966 960 31.13      
21 A 933 927 25.55      
22 A 913 907 64.73      
23 A 830 825 8.21      
24 A 719 715 0.58      
25 A 673 669 4.05      
26 A 293 291 9.24      
27 A 56 56 2.51      

Unscaled Zero Point Vibrational Energy (zpe) 19642.6 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 19528.7 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 PBEPBE/cc-pVDZ
ABC
0.26034 0.24655 0.14181

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.594 -1.096 0.834
H2 -1.579 -0.923 -0.964
C3 -1.042 -0.659 -0.028
H4 -0.974 1.178 1.198
H5 -1.491 1.484 -0.510
C6 -0.835 0.867 0.134
O7 0.290 -1.192 -0.108
O8 0.518 1.069 -0.281
H9 1.369 -0.041 1.276
H10 2.107 -0.238 -0.389
C11 1.161 -0.104 0.172

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.80651.11332.38452.91032.21772.10903.22323.17623.99173.0020
H21.80651.11093.07432.45042.22742.07322.97123.80603.79333.0770
C31.11331.11092.20952.24171.54851.43652.34122.80973.19752.2803
H42.38453.07432.20951.80981.11692.98652.10352.64223.74412.6932
H52.91032.45042.24171.80981.10663.23882.06363.70003.99053.1649
C62.21772.22741.54851.11691.10662.35851.42952.64313.18632.2199
O72.10902.07321.43652.98653.23882.35852.27842.09882.07151.4213
O83.22322.97122.34122.10352.06361.42952.27842.09282.06051.4122
H93.17623.80602.80972.64223.70002.64312.09882.09281.83211.1250
H103.99173.79333.19753.74413.99053.18632.07152.06051.83211.1085
C113.00203.07702.28032.69323.16492.21991.42131.41221.12501.1085

picture of 1,3-Dioxolane state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C2 35.918 C1 O5 C3 20.070
C2 C3 O5 87.070 C2 C3 H9 149.121
C2 C3 H10 114.364 C3 C2 O4 31.829
C3 C2 H8 46.057 C3 C2 H11 36.399
O4 C1 O5 38.378 O4 C1 H6 27.787
O4 C1 H7 83.062 O4 C2 H8 40.678
O4 C2 H11 51.930 O5 C1 H6 19.558
O5 C1 H7 78.593 O5 C3 H9 93.506
O5 C3 H10 92.698 H6 C1 H7 66.008
H8 C2 H11 26.932 H9 C3 H10 34.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.024      
2 H 0.036      
3 C 0.101      
4 H 0.024      
5 H 0.038      
6 C 0.059      
7 O -0.294      
8 O -0.270      
9 H 0.007      
10 H 0.040      
11 C 0.235      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.041 0.348 0.661 1.281
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.367 -0.835 0.503
y -0.835 -33.730 0.284
z 0.503 0.284 -29.832
Traceless
 xyz
x 5.414 -0.835 0.503
y -0.835 -5.631 0.284
z 0.503 0.284 0.217
Polar
3z2-r20.434
x2-y27.363
xy-0.835
xz0.503
yz0.284


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.876 -0.120 0.083
y -0.120 5.343 0.091
z 0.083 0.091 5.328


<r2> (average value of r2) Å2
<r2> 94.336
(<r2>)1/2 9.713