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 B97D3/6-311G**

	hartrees
Energy at 0K	-268.254810
Energy at 298.15K
HF Energy	-268.254810
Nuclear repulsion energy	193.298917

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3008	31.57
2	A	2931	2889	2.48
3	A	2922	2881	166.93
4	A	1517	1496	3.89
5	A	1483	1462	1.16
6	A	1347	1328	6.70
7	A	1222	1205	7.15
8	A	1177	1160	38.46
9	A	1127	1111	15.30
10	A	1089	1073	165.43
11	A	927	914	2.28
12	A	923	909	8.52
13	A	711	701	1.70
14	A	269	265	0.56
15	B	3056	3012	45.94
16	B	2959	2917	108.90
17	B	2941	2899	98.62
18	B	1480	1459	2.08
19	B	1396	1376	8.52
20	B	1310	1291	0.21
21	B	1197	1180	2.93
22	B	1121	1105	12.76
23	B	1012	997	22.27
24	B	911	898	69.37
25	B	877	864	31.37
26	B	631	622	3.37
27	B	75i	74i	16.98

Unscaled Zero Point Vibrational Energy (zpe) 19755.7 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 19473.2 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 B97D3/6-311G**

A	B	C
0.25716	0.25092	0.14199

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.210
C2	-0.302	0.701	-0.949
C3	0.302	-0.701	-0.949
O4	0.000	1.157	0.376
O5	0.000	-1.157	0.376
H6	0.904	0.046	1.839
H7	-0.904	-0.046	1.839
H8	-1.391	0.665	-1.120
H9	1.391	-0.665	-1.120
H10	-0.163	-1.392	-1.660
H11	0.163	1.392	-1.660

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2897	2.2897	1.4264	1.4264	1.1027	1.1027	2.7940	2.7940	3.1935	3.1935
C2	2.2897		1.5254	1.4332	2.3013	3.1074	2.9487	1.1034	2.1815	2.2141	1.0947
C3	2.2897	1.5254		2.3013	1.4332	2.9487	3.1074	2.1815	1.1034	1.0947	2.2141
O4	1.4264	1.4332	2.3013		2.3139	2.0477	2.0994	2.1010	2.7371	3.2657	2.0552
O5	1.4264	2.3013	1.4332	2.3139		2.0994	2.0477	2.7371	2.1010	2.0552	3.2657
H6	1.1027	3.1074	2.9487	2.0477	2.0994		1.8112	3.7958	3.0821	3.9304	3.8212
H7	1.1027	2.9487	3.1074	2.0994	2.0477	1.8112		3.0821	3.7958	3.8212	3.9304
H8	2.7940	1.1034	2.1815	2.1010	2.7371	3.7958	3.0821		3.0837	2.4557	1.7981
H9	2.7940	2.1815	1.1034	2.7371	2.1010	3.0821	3.7958	3.0837		1.7981	2.4557
H10	3.1935	2.2141	1.0947	3.2657	2.0552	3.9304	3.8212	2.4557	1.7981		2.8025
H11	3.1935	1.0947	2.2141	2.0552	3.2657	3.8212	3.9304	1.7981	2.4557	2.8025

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	106.435	C1	O5	C3	106.435
C2	C3	O5	102.053	C2	C3	H9	110.992
C2	C3	H10	114.514	C3	C2	O4	102.053
C3	C2	H8	110.992	C3	C2	H11	114.514
O4	C1	O5	108.381	O4	C1	H6	107.435
O4	C1	H7	111.661	O4	C2	H8	111.190
O4	C2	H11	108.156	O5	C1	H6	111.661
O5	C1	H7	107.435	O5	C3	H9	111.190
O5	C3	H10	108.156	H6	C1	H7	110.294
H8	C2	H11	109.694	H9	C3	H10	109.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.184
2	C	-0.040
3	C	-0.040
4	O	-0.364
5	O	-0.364
6	H	0.095
7	H	0.095
8	H	0.104
9	H	0.104
10	H	0.113
11	H	0.113

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	-1.160	1.160
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.344	-0.246	0.000
y	-0.246	-34.625	0.000
z	0.000	0.000	-25.950

Traceless
	x	y	z
x	0.944	-0.246	0.000
y	-0.246	-6.978	0.000
z	0.000	0.000	6.035

Polar
3z²-r²	12.069
x²-y²	5.282
xy	-0.246
xz	0.000
yz	0.000

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

	x	y	z
x	5.467	-0.098	0.000
y	-0.098	5.412	0.000
z	0.000	0.000	6.975

<r²> (average value of r²) Å²

<r²>	94.070
(<r²>)^1/2	9.699

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-268.255258
Energy at 298.15K	-268.263472
HF Energy	-268.255258
Nuclear repulsion energy	193.267008

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3021	36.31
2	A	3049	3005	47.94
3	A	3014	2971	49.51
4	A	2971	2928	80.02
5	A	2932	2890	65.82
6	A	2857	2816	144.74
7	A	1511	1490	2.18
8	A	1496	1475	2.34
9	A	1482	1461	1.45
10	A	1394	1374	10.90
11	A	1339	1320	0.88
12	A	1314	1296	0.10
13	A	1242	1224	5.15
14	A	1199	1182	1.43
15	A	1183	1166	1.98
16	A	1156	1139	37.35
17	A	1126	1110	8.44
18	A	1064	1049	147.14
19	A	1007	992	25.87
20	A	945	931	35.64
21	A	923	909	20.25
22	A	895	882	83.28
23	A	843	831	11.14
24	A	721	711	0.46
25	A	676	667	4.28
26	A	293	289	11.01
27	A	51	50	3.17

Unscaled Zero Point Vibrational Energy (zpe) 19873.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 19588.9 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 B97D3/6-311G**

A	B	C
0.26028	0.24749	0.14173

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.095	0.167
C2	-1.040	-0.666	-0.034
C3	-0.845	0.860	0.138
O4	0.298	-1.190	-0.098
O5	0.508	1.072	-0.278
H6	1.379	-0.030	1.255
H7	2.094	-0.220	-0.404
H8	-1.554	-0.920	-0.969
H9	-0.975	1.161	1.192
H10	-1.496	1.467	-0.497
H11	-1.588	-1.107	0.812

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2892	2.2279	1.4228	1.4128	1.1100	1.0950	3.0626	2.6867	3.1588	3.0049
C2	2.2892		1.5478	1.4391	2.3401	2.8137	3.1870	1.0974	2.2007	2.2297	1.0996
C3	2.2279	1.5478		2.3592	1.4312	2.6429	3.1774	2.2136	1.1035	1.0936	2.2079
O4	1.4228	1.4391	2.3592		2.2788	2.0841	2.0633	2.0646	2.9687	3.2311	2.0956
O5	1.4128	2.3401	1.4312	2.2788		2.0795	2.0495	2.9494	2.0899	2.0544	3.2135
H6	1.1100	2.8137	2.6429	2.0841	2.0795		1.8157	3.7871	2.6389	3.6847	3.1868
H7	1.0950	3.1870	3.1774	2.0633	2.0495	1.8157		3.7573	3.7242	3.9679	3.9768
H8	3.0626	1.0974	2.2136	2.0646	2.9494	3.7871	3.7573		3.0559	2.4347	1.7911
H9	2.6867	2.2007	1.1035	2.9687	2.0899	2.6389	3.7242	3.0559		1.7935	2.3799
H10	3.1588	2.2297	1.0936	3.2311	2.0544	3.6847	3.9679	2.4347	1.7935		2.8890
H11	3.0049	1.0996	2.2079	2.0956	3.2135	3.1868	3.9768	1.7911	2.3799	2.8890

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	107.566	C1	O5	C3	104.887
C2	C3	O5	101.806	C2	C3	H9	110.920
C2	C3	H10	114.648	C3	C2	O4	103.005
C3	C2	H8	110.942	C3	C2	H11	113.678
O4	C1	O5	107.748	O4	C1	H6	108.457
O4	C1	H7	111.187	O4	C2	H8	110.555
O4	C2	H11	109.446	O5	C1	H6	111.299
O5	C1	H7	108.285	O5	C3	H9	111.007
O5	C3	H10	108.950	H6	C1	H7	109.860
H8	C2	H11	109.084	H9	C3	H10	109.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.163
2	C	-0.008
3	C	-0.086
4	O	-0.365
5	O	-0.339
6	H	0.083
7	H	0.113
8	H	0.111
9	H	0.108
10	H	0.121
11	H	0.101

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

	x	y	z	Total
	-1.180	0.375	0.778	1.462
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.006	-0.836	0.567
y	-0.836	-34.273	0.386
z	0.567	0.386	-29.699

Traceless
	x	y	z
x	5.980	-0.836	0.567
y	-0.836	-6.420	0.386
z	0.567	0.386	0.441

Polar
3z²-r²	0.881
x²-y²	8.267
xy	-0.836
xz	0.567
yz	0.386

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

	x	y	z
x	6.882	-0.101	0.065
y	-0.101	5.469	0.089
z	0.065	0.089	5.357

<r²> (average value of r²) Å²

<r²>	94.159
(<r²>)^1/2	9.704

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-268.254782
Energy at 298.15K
HF Energy	-268.254782
Nuclear repulsion energy	193.288610

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3012	45.81
2	A	3052	3008	31.48
3	A	2960	2918	108.00
4	A	2940	2898	99.40
5	A	2932	2890	5.92
6	A	2923	2881	163.23
7	A	1517	1495	3.94
8	A	1483	1461	1.11
9	A	1480	1458	2.06
10	A	1396	1376	8.49
11	A	1348	1328	6.65
12	A	1310	1291	0.20
13	A	1222	1205	7.49
14	A	1197	1180	2.90
15	A	1176	1160	38.37
16	A	1127	1111	14.02
17	A	1121	1105	12.78
18	A	1089	1073	166.29
19	A	1011	997	22.67
20	A	925	912	4.23
21	A	922	909	6.54
22	A	910	897	68.12
23	A	876	864	32.15
24	A	711	701	1.63
25	A	631	622	3.41
26	A	271	267	0.57
27	A	77i	76i	17.01

Unscaled Zero Point Vibrational Energy (zpe) 19753.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 19471.4 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 B97D3/6-311G**

A	B	C
0.25713	0.25089	0.14199

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.210	-0.000	0.000
C2	-0.949	0.737	0.196
C3	-0.949	-0.737	-0.196
O4	0.376	1.144	-0.170
O5	0.375	-1.145	0.170
H6	1.839	-0.087	-0.901
H7	1.839	0.087	0.902
H8	-1.119	0.861	1.279
H9	-1.119	-0.860	-1.279
H10	-1.660	-1.353	0.363
H11	-1.660	1.354	-0.363

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2898	2.2899	1.4265	1.4265	1.1027	1.1027	2.7931	2.7933	3.1939	3.1939
C2	2.2898		1.5256	1.4333	2.3012	3.1077	2.9483	1.1034	2.1815	2.2145	1.0947
C3	2.2899	1.5256		2.3012	1.4333	2.9487	3.1075	2.1815	1.1034	1.0947	2.2145
O4	1.4265	1.4333	2.3012		2.3140	2.0477	2.0996	2.1011	2.7359	3.2660	2.0553
O5	1.4265	2.3012	1.4333	2.3140		2.0996	2.0477	2.7359	2.1011	2.0553	3.2661
H6	1.1027	3.1077	2.9487	2.0477	2.0996		1.8113	3.7952	3.0812	3.9304	3.8221
H7	1.1027	2.9483	3.1075	2.0996	2.0477	1.8113		3.0805	3.7953	3.8217	3.9302
H8	2.7931	1.1034	2.1815	2.1011	2.7359	3.7952	3.0805		3.0838	2.4564	1.7984
H9	2.7933	2.1815	1.1034	2.7359	2.1011	3.0812	3.7953	3.0838		1.7984	2.4564
H10	3.1939	2.2145	1.0947	3.2660	2.0553	3.9304	3.8217	2.4564	1.7984		2.8027
H11	3.1939	1.0947	2.2145	2.0553	3.2661	3.8221	3.9302	1.7984	2.4564	2.8027

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	106.277	C1	O5	C3	106.279
C2	C3	O5	101.924	C2	C3	H9	110.910
C2	C3	H10	114.768	C3	C2	O4	101.923
C3	C2	H8	110.910	C3	C2	H11	114.769
O4	C1	O5	108.359	O4	C1	H6	107.369
O4	C1	H7	111.687	O4	C2	H8	111.122
O4	C2	H11	108.077	O5	C1	H6	111.687
O5	C1	H7	107.369	O5	C3	H9	111.122
O5	C3	H10	108.077	H6	C1	H7	110.394
H8	C2	H11	109.776	H9	C3	H10	109.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.184
2	C	-0.040
3	C	-0.040
4	O	-0.364
5	O	-0.364
6	H	0.095
7	H	0.095
8	H	0.104
9	H	0.104
10	H	0.113
11	H	0.113

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

	x	y	z	Total
	-1.159	0.000	0.000	1.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.948	-0.001	0.000
y	-0.001	-34.441	1.003
z	0.000	1.003	-29.528

Traceless
	x	y	z
x	6.037	-0.001	0.000
y	-0.001	-6.703	1.003
z	0.000	1.003	0.666

Polar
3z²-r²	1.332
x²-y²	8.493
xy	-0.001
xz	0.000
yz	1.003

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

	x	y	z
x	6.975	-0.000	0.000
y	-0.000	5.443	0.102
z	0.000	0.102	5.437

<r²> (average value of r²) Å²

<r²>	94.073
(<r²>)^1/2	9.699

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

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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