CCCBDB calculation results Page

using model chemistry: MP2/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	3	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

¹A

yes

¹A

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-267.641217
Energy at 298.15K
HF Energy	-266.850683
Nuclear repulsion energy	194.734748

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)
1	A	3178	3020	18.40
2	A	3070	2917	36.29
3	A	3065	2913	88.77
4	A	1595	1516	3.45
5	A	1554	1477	0.30
6	A	1411	1341	7.87
7	A	1280	1216	7.25
8	A	1243	1181	48.36
9	A	1181	1122	64.24
10	A	1164	1107	103.38
11	A	989	940	0.81
12	A	975	927	6.18
13	A	731	695	0.45
14	A	295	280	0.92
15	B	3184	3026	34.27
16	B	3126	2971	64.46
17	B	3073	2921	75.33
18	B	1549	1472	3.31
19	B	1460	1387	7.66
20	B	1364	1296	0.11
21	B	1256	1193	4.64
22	B	1177	1118	18.59
23	B	1100	1046	32.36
24	B	985	936	60.69
25	B	931	885	27.64
26	B	645	613	4.48
27	B	76i	73i	20.05

Unscaled Zero Point Vibrational Energy (zpe) 20752.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19721.2 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*

A	B	C
0.26137	0.25407	0.14474

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.197
C2	-0.309	0.693	-0.939
C3	0.309	-0.693	-0.939
O4	0.000	1.150	0.371
O5	0.000	-1.150	0.371
H6	0.900	0.042	1.821
H7	-0.900	-0.042	1.821
H8	-1.394	0.647	-1.097
H9	1.394	-0.647	-1.097
H10	-0.143	-1.387	-1.650
H11	0.143	1.387	-1.650

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2670	2.2670	1.4154	1.4154	1.0959	1.0959	2.7609	2.7609	3.1699	3.1699
C2	2.2670		1.5181	1.4217	2.2827	3.0828	2.9168	1.0975	2.1723	2.2045	1.0906
C3	2.2670	1.5181		2.2827	1.4217	2.9168	3.0828	2.1723	1.0975	1.0906	2.2045
O4	1.4154	1.4217	2.2827		2.2995	2.0343	2.0809	2.0861	2.7066	3.2465	2.0403
O5	1.4154	2.2827	1.4217	2.2995		2.0809	2.0343	2.7066	2.0861	2.0403	3.2465
H6	1.0959	3.0828	2.9168	2.0343	2.0809		1.8020	3.7604	3.0382	3.8954	3.7986
H7	1.0959	2.9168	3.0828	2.0809	2.0343	1.8020		3.0382	3.7604	3.7986	3.8954
H8	2.7609	1.0975	2.1723	2.0861	2.7066	3.7604	3.0382		3.0728	2.4505	1.7927
H9	2.7609	2.1723	1.0975	2.7066	2.0861	3.0382	3.7604	3.0728		1.7927	2.4505
H10	3.1699	2.2045	1.0906	3.2465	2.0403	3.8954	3.7986	2.4505	1.7927		2.7878
H11	3.1699	1.0906	2.2045	2.0403	3.2465	3.7986	3.8954	1.7927	2.4505	2.7878

picture of 1,3-Dioxolane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	106.079	C1	O5	C3	106.079
C2	C3	O5	101.825	C2	C3	H9	111.282
C2	C3	H10	114.355	C3	C2	O4	101.825
C3	C2	H8	111.282	C3	C2	H11	114.355
O4	C1	O5	108.646	O4	C1	H6	107.526
O4	C1	H7	111.278	O4	C2	H8	111.157
O4	C2	H11	107.887	O5	C1	H6	111.278
O5	C1	H7	107.526	O5	C3	H9	111.157
O5	C3	H10	107.887	H6	C1	H7	110.599
H8	C2	H11	110.030	H9	C3	H10	110.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-267.641217
Energy at 298.15K
HF Energy	-266.850683
Nuclear repulsion energy	194.734748

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*

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G*

A	B	C
0.26137	0.25407	0.14474

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G*

Point Group is C₂

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-267.641734
Energy at 298.15K	-267.650095
HF Energy	-266.850452
Nuclear repulsion energy	194.707587

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)
1	A	3192	3034	32.17
2	A	3187	3028	30.95
3	A	3155	2998	26.18
4	A	3095	2941	54.65
5	A	3062	2910	48.02
6	A	3006	2857	108.38
7	A	1584	1505	2.81
8	A	1566	1488	0.85
9	A	1552	1475	2.58
10	A	1461	1388	10.19
11	A	1403	1333	0.78
12	A	1371	1303	0.03
13	A	1304	1239	5.98
14	A	1257	1195	1.95
15	A	1244	1182	3.03
16	A	1214	1154	64.40
17	A	1180	1121	12.10
18	A	1135	1079	119.07
19	A	1098	1044	42.94
20	A	1015	964	32.90
21	A	987	938	40.90
22	A	964	916	41.43
23	A	879	835	10.19
24	A	743	706	1.32
25	A	696	661	5.83
26	A	324	308	12.70
27	A	45	43	3.80

Unscaled Zero Point Vibrational Energy (zpe) 20857.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19821.1 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*

A	B	C
0.26502	0.25020	0.14439

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.149	-0.105	0.176
C2	-1.039	-0.651	-0.032
C3	-0.825	0.865	0.142
O4	0.286	-1.185	-0.106
O5	0.516	1.055	-0.291
H6	1.325	-0.033	1.263
H7	2.084	-0.241	-0.365
H8	-1.554	-0.893	-0.964
H9	-0.929	1.164	1.193
H10	-1.474	1.480	-0.480
H11	-1.581	-1.090	0.811

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2645	2.1992	1.4115	1.4017	1.1032	1.0892	3.0381	2.6383	3.1346	2.9709
C2	2.2645		1.5405	1.4303	2.3227	2.7655	3.1673	1.0922	2.1921	2.2211	1.0943
C3	2.1992	1.5405		2.3447	1.4214	2.5858	3.1532	2.2010	1.0981	1.0897	2.2001
O4	1.4115	1.4303	2.3447		2.2600	2.0694	2.0474	2.0514	2.9465	3.2164	2.0823
O5	1.4017	2.3227	1.4214	2.2600		2.0625	2.0364	2.9216	2.0739	2.0439	3.1957
H6	1.1032	2.7655	2.5858	2.0694	2.0625		1.8082	3.7406	2.5533	3.6287	3.1254
H7	1.0892	3.1673	3.1532	2.0474	2.0364	1.8082		3.7448	3.6717	3.9551	3.9417
H8	3.0381	1.0922	2.2010	2.0514	2.9216	3.7406	3.7448		3.0452	2.4237	1.7860
H9	2.6383	2.1921	1.0981	2.9465	2.0739	2.5533	3.6717	3.0452		1.7880	2.3768
H10	3.1346	2.2211	1.0897	3.2164	2.0439	3.6287	3.9551	2.4237	1.7880		2.8783
H11	2.9709	1.0943	2.2001	2.0823	3.1957	3.1254	3.9417	1.7860	2.3768	2.8783

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	105.656	C1	O5	C3	102.338
C2	C3	O5	103.218	C2	C3	H9	111.253
C2	C3	H10	114.130	C3	C2	O4	104.169
C3	C2	H8	112.324	C3	C2	H11	112.127
O4	C1	O5	106.902	O4	C1	H6	110.158
O4	C1	H7	109.235	O4	C2	H8	108.073
O4	C2	H11	110.427	O5	C1	H6	110.284
O5	C1	H7	109.036	O5	C3	H9	110.141
O5	C3	H10	108.241	H6	C1	H7	111.121
H8	C2	H11	109.537	H9	C3	H10	109.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	H	0.206	0.003
2	H	0.216	0.040
3	C	-0.216	0.183
4	H	0.212	0.022
5	H	0.229	0.046
6	C	-0.315	0.140
7	O	-0.362	-0.437
8	O	-0.335	-0.411
9	H	0.181	0.011
10	H	0.217	0.067
11	C	-0.033	0.336

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total

CHELPG
AIM
ESP	-1.250	0.431	0.951	1.629

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.315	-0.110	0.071
y	-0.110	5.054	0.081
z	0.071	0.081	5.013

<r²> (average value of r²) Å²

<r²>	93.012
(<r²>)^1/2	9.644

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All results from a given calculation for C3H6O2 (1,3-Dioxolane)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

All results from a given calculation for C₃H₆O₂ (1,3-Dioxolane)