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: HF/6-311+G(3df,2p)

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 HF/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at HF/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at HF/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-266.892724
Energy at 298.15K-266.901217
Nuclear repulsion energy196.856655
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 HF/6-311+G(3df,2p)
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 3257 2960 41.84      
2 A 3238 2942 52.98      
3 A 3228 2933 57.66      
4 A 3177 2887 56.66      
5 A 3150 2862 70.20      
6 A 3139 2852 108.11      
7 A 1692 1537 3.71      
8 A 1659 1508 1.05      
9 A 1645 1495 2.95      
10 A 1574 1430 12.10      
11 A 1519 1380 2.68      
12 A 1482 1347 2.12      
13 A 1381 1255 9.10      
14 A 1351 1228 21.86      
15 A 1325 1204 68.33      
16 A 1306 1186 127.59      
17 A 1264 1148 30.48      
18 A 1246 1132 97.99      
19 A 1206 1096 54.04      
20 A 1078 980 31.32      
21 A 1056 960 52.27      
22 A 1021 928 11.14      
23 A 962 874 13.28      
24 A 808 734 0.42      
25 A 722 656 5.95      
26 A 257 234 7.48      
27 A 68 62 11.44      

Unscaled Zero Point Vibrational Energy (zpe) 21906.2 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 19904.0 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 HF/6-311+G(3df,2p)
ABC
0.26629 0.26101 0.14626

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.183 -0.053 0.088
C2 -0.999 -0.688 -0.101
C3 -0.872 0.806 0.167
O4 0.322 -1.146 0.025
O5 0.440 1.068 -0.238
H6 1.587 0.030 1.095
H7 1.987 -0.164 -0.626
H8 -1.360 -0.886 -1.104
H9 -0.998 1.035 1.222
H10 -1.549 1.415 -0.412
H11 -1.633 -1.199 0.611

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.28072.22871.39381.38381.08761.08042.92982.68833.14193.0849
C22.28071.52311.40382.27452.93813.07631.08382.17202.19591.0814
C32.22871.52312.29291.39782.74013.12112.17131.08691.07922.1900
O41.39381.40382.29292.23322.03222.03942.04212.81663.20212.0411
O51.38382.27451.39782.23322.04172.01522.79422.04992.02703.1869
H61.08762.93812.74012.03222.04171.77683.78912.77643.74483.4800
H71.08043.07633.12112.03942.01521.77683.45713.70963.87883.9622
H82.92981.08382.17132.04212.79423.78913.45713.03762.41001.7639
H92.68832.17201.08692.81662.04992.77643.70963.03761.76552.4010
H103.14192.19591.07923.20212.02703.74483.87882.41001.76552.8081
H113.08491.08142.19002.04113.18693.48003.96221.76392.40102.8081

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 109.226 C1 O5 C3 106.496
C2 C3 O5 102.193 C2 C3 H9 111.551
C2 C3 H10 114.003 C3 C2 O4 103.068
C3 C2 H8 111.688 C3 C2 H11 113.368
O4 C1 O5 107.032 O4 C1 H6 109.348
O4 C1 H7 110.388 O4 C2 H8 109.688
O4 C2 H11 109.754 O5 C1 H6 110.845
O5 C1 H7 109.110 O5 C3 H9 110.549
O5 C3 H10 109.158 H6 C1 H7 110.074
H8 C2 H11 109.106 H9 C3 H10 109.188
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.684      
2 C 0.325      
3 C 0.086      
4 O -0.895      
5 O -0.869      
6 H 0.091      
7 H 0.108      
8 H 0.114      
9 H 0.118      
10 H 0.123      
11 H 0.115      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.252 0.281 0.552 1.397
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.970 -0.493 0.304
y -0.493 -34.728 0.909
z 0.304 0.909 -29.473
Traceless
 xyz
x 6.130 -0.493 0.304
y -0.493 -7.007 0.909
z 0.304 0.909 0.876
Polar
3z2-r21.753
x2-y28.758
xy-0.493
xz0.304
yz0.909


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.584 -0.035 0.039
y -0.035 5.618 0.072
z 0.039 0.072 5.331


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000