CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-52.488073
Energy at 298.15K	-52.496258
Nuclear repulsion energy	107.497487

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3024	48.96
2	A	3123	3016	73.67
3	A	3041	2937	129.05
4	A	2959	2857	142.49
5	A	1540	1487	2.22
6	A	1523	1470	2.03
7	A	1366	1319	0.39
8	A	1229	1187	3.26
9	A	1176	1136	61.52
10	A	1104	1066	138.99
11	A	980	946	23.51
12	A	937	905	8.00
13	A	826	798	1.26
14	A	719	695	1.39
15	A	283	274	16.55
16	A	3104	2997	6.64
17	A	3025	2921	35.37
18	A	1513	1461	1.45
19	A	1427	1378	14.24
20	A	1338	1292	0.30
21	A	1247	1205	2.95
22	A	1210	1169	0.68
23	A	1143	1104	3.49
24	A	1059	1022	36.85
25	A	939	907	103.91
26	A	713	689	7.10
27	A	29	28	3.11

Unscaled Zero Point Vibrational Energy (zpe) 20341.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 19644.2 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 B3LYP/CEP-31G*

A	B	C
0.25798	0.24395	0.13967

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	1.123	0.000
C2	-0.131	-0.940	0.785
C3	-0.131	-0.940	-0.785
O4	-0.131	0.456	1.140
O5	-0.131	0.456	-1.140
H6	0.054	2.169	0.000
H7	1.509	1.069	0.000
H8	0.770	-1.442	1.188
H9	-1.030	-1.400	-1.224
H10	0.770	-1.442	-1.188
H11	-1.030	-1.400	1.224

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2693	2.2693	1.4218	1.4218	1.1002	1.1145	2.8511	3.1463	2.8511	3.1463
C2	2.2693		1.5706	1.4404	2.3781	3.2115	2.7102	1.1071	2.2489	2.2264	1.1012
C3	2.2693	1.5706		2.3781	1.4404	3.2115	2.7102	2.2264	1.1012	1.1071	2.2489
O4	1.4218	1.4404	2.3781		2.2797	2.0654	2.0895	2.1016	3.1373	3.1356	2.0645
O5	1.4218	2.3781	1.4404	2.2797		2.0654	2.0895	3.1356	2.0645	2.1016	3.1373
H6	1.1002	3.2115	3.2115	2.0654	2.0654		1.8238	3.8677	3.9257	3.8677	3.9257
H7	1.1145	2.7102	2.7102	2.0895	2.0895	1.8238		2.8748	3.7479	2.8748	3.7479
H8	2.8511	1.1071	2.2264	2.1016	3.1356	3.8677	2.8748		3.0096	2.3755	1.8008
H9	3.1463	2.2489	1.1012	3.1373	2.0645	3.9257	3.7479	3.0096		1.8008	2.4480
H10	2.8511	2.2264	1.1071	3.1356	2.1016	3.8677	2.8748	2.3755	1.8008		3.0096
H11	3.1463	1.1012	2.2489	2.0645	3.1373	3.9257	3.7479	1.8008	2.4480	3.0096

picture of 1,3-Dioxolane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	104.903	C1	O5	C3	104.903
C2	C3	O5	104.249	C2	C3	H9	113.475
C2	C3	H10	111.314	C3	C2	O4	104.249
C3	C2	H8	111.314	C3	C2	H11	113.475
O4	C1	O5	106.581	O4	C1	H6	109.293
O4	C1	H7	110.352	O4	C2	H8	110.487
O4	C2	H11	107.895	O5	C1	H6	109.293
O5	C1	H7	110.352	O5	C3	H9	107.895
O5	C3	H10	110.487	H6	C1	H7	110.867
H8	C2	H11	109.267	H9	C3	H10	109.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	C	-0.196
3	C	-0.196
4	O	-0.181
5	O	-0.181
6	H	0.226
7	H	0.149
8	H	0.140
9	H	0.193
10	H	0.140
11	H	0.193

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

	x	y	z	Total
	0.843	-1.608	0.000	1.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.682	1.428	0.000
y	1.428	-25.766	0.000
z	0.000	0.000	-34.651

Traceless
	x	y	z
x	1.527	1.428	0.000
y	1.428	5.901	0.000
z	0.000	0.000	-7.427

Polar
3z²-r²	-14.855
x²-y²	-2.916
xy	1.428
xz	0.000
yz	0.000

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

	x	y	z
x	4.659	0.331	0.000
y	0.331	6.080	0.000
z	0.000	0.000	5.174

<r²> (average value of r²) Å²

<r²>	79.997
(<r²>)^1/2	8.944

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

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