CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	CS	¹A^'
1	3	no	C1	¹A

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-268.140657
Energy at 298.15K
HF Energy	-268.140657
Nuclear repulsion energy	193.453526

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	2999	22.62
2	A	2919	2883	4.74
3	A	2909	2874	141.92
4	A	1494	1476	1.96
5	A	1457	1439	0.20
6	A	1325	1309	3.52
7	A	1213	1198	7.20
8	A	1167	1152	48.30
9	A	1113	1100	33.63
10	A	1088	1075	122.34
11	A	938	927	3.87
12	A	930	919	6.94
13	A	706	697	1.07
14	A	268	265	0.34
15	B	3040	3003	27.47
16	B	2944	2909	75.08
17	B	2930	2895	74.80
18	B	1453	1436	3.34
19	B	1374	1358	4.58
20	B	1294	1278	0.13
21	B	1181	1167	2.69
22	B	1109	1095	10.07
23	B	1015	1002	22.85
24	B	916	905	68.52
25	B	874	863	24.74
26	B	622	614	3.87
27	B	59i	58i	14.36

Unscaled Zero Point Vibrational Energy (zpe) 19627.4 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 19389.9 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/Def2TZVPP

A	B	C
0.25729	0.25179	0.14236

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.210
C2	-0.303	0.698	-0.948
C3	0.303	-0.698	-0.948
O4	0.000	1.154	0.375
O5	0.000	-1.154	0.375
H6	0.906	0.047	1.841
H7	-0.906	-0.047	1.841
H8	-1.394	0.658	-1.118
H9	1.394	-0.658	-1.118
H10	-0.157	-1.393	-1.662
H11	0.157	1.393	-1.662

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2882	2.2882	1.4244	1.4244	1.1052	1.1052	2.7916	2.7916	3.1959	3.1959
C2	2.2882		1.5213	1.4318	2.2959	3.1089	2.9495	1.1051	2.1782	2.2142	1.0974
C3	2.2882	1.5213		2.2959	1.4318	2.9495	3.1089	2.1782	1.1051	1.0974	2.2142
O4	1.4244	1.4318	2.2959		2.3080	2.0487	2.1007	2.1016	2.7300	3.2652	2.0570
O5	1.4244	2.2959	1.4318	2.3080		2.1007	2.0487	2.7300	2.1016	2.0570	3.2652
H6	1.1052	3.1089	2.9495	2.0487	2.1007		1.8143	3.7970	3.0804	3.9341	3.8271
H7	1.1052	2.9495	3.1089	2.1007	2.0487	1.8143		3.0804	3.7970	3.8271	3.9341
H8	2.7916	1.1051	2.1782	2.1016	2.7300	3.7970	3.0804		3.0827	2.4560	1.8008
H9	2.7916	2.1782	1.1051	2.7300	2.1016	3.0804	3.7970	3.0827		1.8008	2.4560
H10	3.1959	2.2142	1.0974	3.2652	2.0570	3.9341	3.8271	2.4560	1.8008		2.8038
H11	3.1959	1.0974	2.2142	2.0570	3.2652	3.8271	3.9341	1.8008	2.4560	2.8038

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	106.477	C1	O5	C3	106.477
C2	C3	O5	102.017	C2	C3	H9	111.073
C2	C3	H10	114.489	C3	C2	O4	102.017
C3	C2	H8	111.073	C3	C2	H11	114.489
O4	C1	O5	108.219	O4	C1	H6	107.494
O4	C1	H7	111.664	O4	C2	H8	111.218
O4	C2	H11	108.108	O5	C1	H6	111.664
O5	C1	H7	107.494	O5	C3	H9	111.218
O5	C3	H10	108.108	H6	C1	H7	110.326
H8	C2	H11	109.691	H9	C3	H10	109.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.115
2	C	-0.004
3	C	-0.004
4	O	-0.270
5	O	-0.270
6	H	0.073
7	H	0.073
8	H	0.065
9	H	0.065
10	H	0.079
11	H	0.079

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	-1.118	1.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.750	-0.307	0.000
y	-0.307	-34.761	0.000
z	0.000	0.000	-26.612

Traceless
	x	y	z
x	0.937	-0.307	0.000
y	-0.307	-6.580	0.000
z	0.000	0.000	5.643

Polar
3z²-r²	11.286
x²-y²	5.011
xy	-0.307
xz	0.000
yz	0.000

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

	x	y	z
x	6.089	-0.121	0.000
y	-0.121	6.196	0.000
z	0.000	0.000	7.648

<r²> (average value of r²) Å²

<r²>	94.191
(<r²>)^1/2	9.705

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-268.140969
Energy at 298.15K	-268.149067
HF Energy	-268.140969
Nuclear repulsion energy	193.377954

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3015	21.37
2	A	3016	2980	35.09
3	A	2997	2960	42.01
4	A	2958	2922	58.49
5	A	2919	2884	51.48
6	A	2855	2820	120.13
7	A	1485	1467	1.85
8	A	1470	1452	1.41
9	A	1454	1436	2.17
10	A	1368	1351	5.65
11	A	1321	1306	0.26
12	A	1299	1284	0.20
13	A	1227	1212	5.44
14	A	1190	1176	2.65
15	A	1158	1144	4.39
16	A	1139	1126	41.88
17	A	1108	1095	20.23
18	A	1070	1057	116.52
19	A	1011	999	26.80
20	A	951	939	30.61
21	A	932	920	17.15
22	A	899	889	73.01
23	A	842	832	13.85
24	A	713	704	0.23
25	A	652	644	4.43
26	A	275	271	9.24
27	A	20	20	3.56

Unscaled Zero Point Vibrational Energy (zpe) 19690.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 19451.8 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/Def2TZVPP

A	B	C
0.25979	0.24883	0.14199

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.198	-0.062	0.078
C2	-1.015	-0.672	-0.139
C3	-0.871	0.810	0.201
O4	0.308	-1.176	0.059
O5	0.450	1.087	-0.256
H6	1.635	0.022	1.097
H7	2.004	-0.182	-0.666
H8	-1.331	-0.809	-1.189
H9	-0.957	0.975	1.294
H10	-1.575	1.468	-0.322
H11	-1.713	-1.210	0.519

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.3064	2.2487	1.4263	1.4108	1.1114	1.1031	2.9256	2.6832	3.1927	3.1607
C2	2.3064		1.5267	1.4306	2.2919	3.0051	3.1036	1.1054	2.1838	2.2198	1.0997
C3	2.2487	1.5267		2.3143	1.4250	2.7748	3.1621	2.1827	1.1081	1.0972	2.2112
O4	1.4263	1.4306	2.3143		2.2892	2.0671	2.0948	2.0927	2.7852	3.2693	2.0737
O5	1.4108	2.2919	1.4250	2.2892		2.0894	2.0472	2.7630	2.0959	2.0618	3.2488
H6	1.1114	3.0051	2.7748	2.0671	2.0894		1.8127	3.8352	2.7684	3.7956	3.6140
H7	1.1031	3.1036	3.1621	2.0948	2.0472	1.8127		3.4326	3.7344	3.9558	4.0344
H8	2.9256	1.1054	2.1827	2.0927	2.7630	3.8352	3.4326		3.0803	2.4491	1.7960
H9	2.6832	2.1838	1.1081	2.7852	2.0959	2.7684	3.7344	3.0803		1.7988	2.4392
H10	3.1927	2.2198	1.0972	3.2693	2.0618	3.7956	3.9558	2.4491	1.7988		2.8110
H11	3.1607	1.0997	2.2112	2.0737	3.2488	3.6140	4.0344	1.7960	2.4392	2.8110

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	107.671	C1	O5	C3	104.925
C2	C3	O5	101.819	C2	C3	H9	110.951
C2	C3	H10	114.564	C3	C2	O4	102.943
C3	C2	H8	111.036	C3	C2	H11	113.694
O4	C1	O5	107.577	O4	C1	H6	108.450
O4	C1	H7	111.179	O4	C2	H8	110.568
O4	C2	H11	109.387	O5	C1	H6	111.317
O5	C1	H7	108.424	O5	C3	H9	111.043
O5	C3	H10	108.964	H6	C1	H7	109.885
H8	C2	H11	109.078	H9	C3	H10	109.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.103
2	C	0.015
3	C	-0.034
4	O	-0.268
5	O	-0.259
6	H	0.057
7	H	0.096
8	H	0.070
9	H	0.069
10	H	0.090
11	H	0.063

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

	x	y	z	Total
	-1.112	0.392	0.666	1.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.617	-0.863	0.418
y	-0.863	-34.425	0.538
z	0.418	0.538	-30.092

Traceless
	x	y	z
x	5.641	-0.863	0.418
y	-0.863	-6.070	0.538
z	0.418	0.538	0.429

Polar
3z²-r²	0.858
x²-y²	7.808
xy	-0.863
xz	0.418
yz	0.538

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

	x	y	z
x	7.556	-0.082	0.077
y	-0.082	6.251	0.107
z	0.077	0.107	5.988

<r²> (average value of r²) Å²

<r²>	94.302
(<r²>)^1/2	9.711

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-268.140613
Energy at 298.15K
HF Energy	-268.140613
Nuclear repulsion energy	193.442171

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3002	27.39
2	A	3035	2998	22.60
3	A	2942	2907	76.61
4	A	2930	2894	73.29
5	A	2918	2882	6.43
6	A	2908	2872	140.03
7	A	1494	1476	1.97
8	A	1456	1438	0.20
9	A	1453	1436	3.32
10	A	1374	1357	4.54
11	A	1326	1310	3.45
12	A	1294	1278	0.12
13	A	1213	1198	7.71
14	A	1181	1167	2.66
15	A	1166	1152	47.69
16	A	1112	1099	30.02
17	A	1108	1095	10.06
18	A	1088	1075	125.94
19	A	1013	1001	23.87
20	A	936	924	6.65
21	A	929	918	4.18
22	A	915	904	66.35
23	A	872	862	25.88
24	A	706	697	1.03
25	A	622	614	3.90
26	A	270	267	0.35
27	A	66i	65i	14.37

Unscaled Zero Point Vibrational Energy (zpe) 19615.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 19377.9 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/Def2TZVPP

A	B	C
0.25723	0.25179	0.14236

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.210	-0.000	0.000
C2	-0.948	0.733	0.201
C3	-0.948	-0.733	-0.201
O4	0.374	1.141	-0.173
O5	0.374	-1.142	0.173
H6	1.840	-0.089	-0.903
H7	1.840	0.089	0.903
H8	-1.107	0.846	1.289
H9	-1.107	-0.846	-1.289
H10	-1.664	-1.359	0.346
H11	-1.664	1.359	-0.346

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2876	2.2876	1.4254	1.4254	1.1050	1.1050	2.7825	2.7827	3.1978	3.1978
C2	2.2876		1.5202	1.4332	2.2940	3.1092	2.9463	1.1051	2.1762	2.2161	1.0971
C3	2.2876	1.5202		2.2939	1.4332	2.9466	3.1091	2.1762	1.1051	1.0971	2.2161
O4	1.4254	1.4332	2.2939		2.3092	2.0484	2.1016	2.1019	2.7177	3.2675	2.0570
O5	1.4254	2.2940	1.4332	2.3092		2.1016	2.0484	2.7177	2.1019	2.0570	3.2675
H6	1.1050	3.1092	2.9466	2.0484	2.1016		1.8150	3.7897	3.0674	3.9313	3.8325
H7	1.1050	2.9463	3.1091	2.1016	2.0484	1.8150		3.0668	3.7898	3.8322	3.9311
H8	2.7825	1.1051	2.1762	2.1019	2.7177	3.7897	3.0668		3.0825	2.4616	1.8016
H9	2.7827	2.1762	1.1051	2.7177	2.1019	3.0674	3.7898	3.0825		1.8016	2.4616
H10	3.1978	2.2161	1.0971	3.2675	2.0570	3.9313	3.8322	2.4616	1.8016		2.8047
H11	3.1978	1.0971	2.2161	2.0570	3.2675	3.8325	3.9311	1.8016	2.4616	2.8047

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	106.311	C1	O5	C3	106.314
C2	C3	O5	101.884	C2	C3	H9	110.986
C2	C3	H10	114.749	C3	C2	O4	101.883
C3	C2	H8	110.986	C3	C2	H11	114.749
O4	C1	O5	108.199	O4	C1	H6	107.423
O4	C1	H7	111.693	O4	C2	H8	111.146
O4	C2	H11	108.032	O5	C1	H6	111.692
O5	C1	H7	107.424	O5	C3	H9	111.145
O5	C3	H10	108.032	H6	C1	H7	110.430
H8	C2	H11	109.777	H9	C3	H10	109.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.115
2	C	-0.004
3	C	-0.004
4	O	-0.271
5	O	-0.271
6	H	0.073
7	H	0.073
8	H	0.065
9	H	0.065
10	H	0.080
11	H	0.080

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

	x	y	z	Total
	-1.118	0.000	0.000	1.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.609	-0.001	0.000
y	-0.001	-34.565	1.024
z	0.000	1.024	-29.948

Traceless
	x	y	z
x	5.647	-0.001	0.000
y	-0.001	-6.286	1.024
z	0.000	1.024	0.639

Polar
3z²-r²	1.277
x²-y²	7.955
xy	-0.001
xz	0.000
yz	1.024

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

	x	y	z
x	7.650	0.000	0.000
y	0.000	6.230	0.101
z	0.000	0.101	6.057

<r²> (average value of r²) Å²

<r²>	94.196
(<r²>)^1/2	9.705

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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