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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-268.281927
Energy at 298.15K
HF Energy	-268.281927
Nuclear repulsion energy	193.536588

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 B97D3/6-311+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	3046	3006	28.62
2	A	2932	2894	0.21
3	A	2925	2887	159.70
4	A	1514	1494	2.30
5	A	1482	1463	0.40
6	A	1343	1325	2.06
7	A	1225	1209	8.12
8	A	1183	1168	29.79
9	A	1127	1113	18.98
10	A	1091	1076	165.90
11	A	929	917	0.15
12	A	925	913	12.59
13	A	710	701	1.49
14	A	260	257	0.33
15	B	3050	3011	34.29
16	B	2962	2924	74.47
17	B	2943	2904	85.70
18	B	1478	1459	2.56
19	B	1393	1375	4.22
20	B	1317	1299	0.57
21	B	1198	1183	3.19
22	B	1124	1109	9.88
23	B	1010	997	22.12
24	B	906	895	76.68
25	B	872	861	28.94
26	B	632	624	4.03
27	B	66i	65i	15.77

Unscaled Zero Point Vibrational Energy (zpe) 19755.5 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19498.7 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 B97D3/6-311+G(3df,2p)

A	B	C
0.25732	0.25211	0.14210

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.211
C2	-0.294	0.703	-0.950
C3	0.294	-0.703	-0.950
O4	0.000	1.153	0.376
O5	0.000	-1.153	0.376
H6	0.904	0.041	1.837
H7	-0.904	-0.041	1.837
H8	-1.380	0.683	-1.127
H9	1.380	-0.683	-1.127
H10	-0.183	-1.389	-1.654
H11	0.183	1.389	-1.654

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2917	2.2917	1.4239	1.4239	1.1003	1.1003	2.7995	2.7995	3.1897	3.1897
C2	2.2917		1.5230	1.4315	2.3002	3.1050	2.9488	1.1008	2.1801	2.2100	1.0929
C3	2.2917	1.5230		2.3002	1.4315	2.9488	3.1050	2.1801	1.1008	1.0929	2.2100
O4	1.4239	1.4315	2.3002		2.3068	2.0464	2.0925	2.0939	2.7454	3.2592	2.0523
O5	1.4239	2.3002	1.4315	2.3068		2.0925	2.0464	2.7454	2.0939	2.0523	3.2592
H6	1.1003	3.1050	2.9488	2.0464	2.0925		1.8100	3.7964	3.0880	3.9265	3.8112
H7	1.1003	2.9488	3.1050	2.0925	2.0464	1.8100		3.0880	3.7964	3.8112	3.9265
H8	2.7995	1.1008	2.1801	2.0939	2.7454	3.7964	3.0880		3.0798	2.4509	1.7945
H9	2.7995	2.1801	1.1008	2.7454	2.0939	3.0880	3.7964	3.0798		1.7945	2.4509
H10	3.1897	2.2100	1.0929	3.2592	2.0523	3.9265	3.8112	2.4509	1.7945		2.8028
H11	3.1897	1.0929	2.2100	2.0523	3.2592	3.8112	3.9265	1.7945	2.4509	2.8028

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	106.773		C1	O5	C3	106.773
C2	C3	O5	102.076		C2	C3	H9	111.137
C2	C3	H10	114.571		C3	C2	O4	102.076
C3	C2	H8	111.137		C3	C2	H11	114.571
O4	C1	O5	108.075		O4	C1	H6	107.610
O4	C1	H7	111.510		O4	C2	H8	110.882
O4	C2	H11	108.177		O5	C1	H6	111.510
O5	C1	H7	107.610		O5	C3	H9	110.882
O5	C3	H10	108.177		H6	C1	H7	110.532
H8	C2	H11	109.731		H9	C3	H10	109.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.475
2	C	0.120
3	C	0.120
4	O	-0.662
5	O	-0.662
6	H	0.087
7	H	0.087
8	H	0.108
9	H	0.108
10	H	0.109
11	H	0.109

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	-1.166	1.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -29.645 -0.363 0.000 y -0.363 -34.956 0.000 z 0.000 0.000 -26.406

Traceless   x y z x 1.036 -0.363 0.000 y -0.363 -6.931 0.000 z 0.000 0.000 5.894

Polar 3z2-r2 11.789 x2-y2 5.311 xy -0.363 xz 0.000 yz 0.000

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

	x	y	z
x	6.187	-0.102	0.000
y	-0.102	6.540	0.000
z	0.000	0.000	7.725

<r²> (average value of r²) Ų

<r2>	94.167
(<r2>)1/2	9.704

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-268.282307
Energy at 298.15K	-268.290478
HF Energy	-268.282307
Nuclear repulsion energy	193.483834

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 B97D3/6-311+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	3057	3017	31.83
2	A	3045	3006	36.23
3	A	3016	2977	31.57
4	A	2967	2929	81.56
5	A	2937	2899	50.75
6	A	2862	2825	128.31
7	A	1507	1488	1.53
8	A	1494	1475	1.30
9	A	1483	1464	1.51
10	A	1385	1367	6.51
11	A	1336	1319	0.16
12	A	1323	1306	0.50
13	A	1242	1225	4.48
14	A	1204	1188	2.00
15	A	1192	1177	1.28
16	A	1155	1140	35.01
17	A	1128	1114	6.77
18	A	1063	1049	141.64
19	A	1007	994	25.82
20	A	945	932	32.02
21	A	924	912	17.05
22	A	893	882	96.25
23	A	837	826	7.28
24	A	720	711	0.53
25	A	686	677	5.11
26	A	283	280	11.68
27	A	33	33	3.16

Unscaled Zero Point Vibrational Energy (zpe) 19862.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19604.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.26049	0.24849	0.14174

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.075	0.171
C2	-1.024	-0.690	-0.014
C3	-0.868	0.844	0.118
O4	0.324	-1.176	-0.121
O5	0.489	1.083	-0.261
H6	1.364	-0.022	1.259
H7	2.102	-0.176	-0.390
H8	-1.562	-0.987	-0.920
H9	-1.038	1.173	1.154
H10	-1.515	1.413	-0.554
H11	-1.520	-1.128	0.861

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2848	2.2360	1.4181	1.4112	1.1075	1.0932	3.0790	2.7202	3.1532	2.9691
C2	2.2848		1.5480	1.4365	2.3442	2.7873	3.1899	1.0947	2.1999	2.2260	1.0976
C3	2.2360	1.5480		2.3583	1.4298	2.6527	3.1816	2.2162	1.1005	1.0920	2.2057
O4	1.4181	1.4365	2.3583		2.2701	2.0779	2.0579	2.0575	3.0004	3.2051	2.0897
O5	1.4112	2.3442	1.4298	2.2701		2.0738	2.0503	2.9879	2.0846	2.0519	3.1916
H6	1.1075	2.7873	2.6527	2.0779	2.0738		1.8138	3.7740	2.6853	3.6924	3.1141
H7	1.0932	3.1899	3.1816	2.0579	2.0503	1.8138		3.7901	3.7507	3.9539	3.9486
H8	3.0790	1.0947	2.2162	2.0575	2.9879	3.7740	3.7901		3.0404	2.4278	1.7877
H9	2.7202	2.1999	1.1005	3.0004	2.0846	2.6853	3.7507	3.0404		1.7893	2.3691
H10	3.1532	2.2260	1.0920	3.2051	2.0519	3.6924	3.9539	2.4278	1.7893		2.9079
H11	2.9691	1.0976	2.2057	2.0897	3.1916	3.1141	3.9486	1.7877	2.3691	2.9079

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	107.903		C1	O5	C3	105.280
C2	C3	O5	101.828		C2	C3	H9	111.010
C2	C3	H10	114.629		C3	C2	O4	102.958
C3	C2	H8	111.120		C3	C2	H11	113.822
O4	C1	O5	107.446		O4	C1	H6	108.412
O4	C1	H7	111.119		O4	C2	H8	110.273
O4	C2	H11	109.369		O5	C1	H6	111.159
O5	C1	H7	108.624		O5	C3	H9	110.769
O5	C3	H10	109.065		H6	C1	H7	110.062
H8	C2	H11	109.142		H9	C3	H10	109.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.489
2	C	0.221
3	C	0.011
4	O	-0.683
5	O	-0.658
6	H	0.083
7	H	0.099
8	H	0.107
9	H	0.113
10	H	0.111
11	H	0.107

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

	x	y	z	Total
	-1.190	0.280	0.820	1.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.409 -0.652 0.628 y -0.652 -34.607 0.324 z 0.628 0.324 -30.056

Traceless   x y z x 5.922 -0.652 0.628 y -0.652 -6.375 0.324 z 0.628 0.324 0.452

Polar 3z2-r2 0.905 x2-y2 8.198 xy -0.652 xz 0.628 yz 0.324

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

	x	y	z
x	7.624	-0.046	0.036
y	-0.046	6.623	0.056
z	0.036	0.056	6.130

<r²> (average value of r²) Ų

<r2>	94.296
(<r2>)1/2	9.711

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-268.281893
Energy at 298.15K
HF Energy	-268.281893
Nuclear repulsion energy	193.530305

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 B97D3/6-311+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	3050	3010	34.27
2	A	3046	3006	28.54
3	A	2963	2925	74.49
4	A	2942	2904	85.67
5	A	2932	2894	0.14
6	A	2926	2888	159.73
7	A	1514	1494	2.33
8	A	1481	1462	0.39
9	A	1478	1459	2.54
10	A	1393	1375	4.20
11	A	1344	1326	2.04
12	A	1317	1300	0.56
13	A	1225	1209	8.53
14	A	1198	1183	3.16
15	A	1183	1167	29.62
16	A	1127	1112	17.76
17	A	1123	1108	9.87
18	A	1090	1076	166.77
19	A	1010	997	22.79
20	A	926	914	0.20
21	A	925	913	12.57
22	A	906	894	74.65
23	A	872	860	30.27
24	A	711	702	1.42
25	A	633	624	4.06
26	A	261	258	0.33
27	A	71i	70i	15.78

Unscaled Zero Point Vibrational Energy (zpe) 19752.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19495.5 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 B97D3/6-311+G(3df,2p)

A	B	C
0.25728	0.25212	0.14210

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.211	-0.000	0.000
C2	-0.950	0.738	0.190
C3	-0.950	-0.738	-0.190
O4	0.376	1.141	-0.166
O5	0.376	-1.141	0.166
H6	1.837	-0.089	-0.900
H7	1.837	0.089	0.901
H8	-1.126	0.874	1.268
H9	-1.126	-0.874	-1.268
H10	-1.654	-1.349	0.380
H11	-1.654	1.349	-0.380

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2920	2.2920	1.4239	1.4239	1.1003	1.1003	2.7992	2.7994	3.1902	3.1902
C2	2.2920		1.5233	1.4316	2.3002	3.1054	2.9488	1.1008	2.1802	2.2104	1.0929
C3	2.2920	1.5233		2.3002	1.4316	2.9491	3.1052	2.1802	1.1008	1.0929	2.2104
O4	1.4239	1.4316	2.3002		2.3066	2.0464	2.0926	2.0940	2.7447	3.2594	2.0525
O5	1.4239	2.3002	1.4316	2.3066		2.0926	2.0465	2.7448	2.0940	2.0525	3.2594
H6	1.1003	3.1054	2.9491	2.0464	2.0926		1.8101	3.7963	3.0879	3.9269	3.8120
H7	1.1003	2.9488	3.1052	2.0926	2.0465	1.8101		3.0873	3.7964	3.8117	3.9266
H8	2.7992	1.1008	2.1802	2.0940	2.7448	3.7963	3.0873		3.0799	2.4512	1.7946
H9	2.7994	2.1802	1.1008	2.7447	2.0940	3.0879	3.7964	3.0799		1.7946	2.4512
H10	3.1902	2.2104	1.0929	3.2594	2.0525	3.9269	3.8117	2.4512	1.7946		2.8031
H11	3.1902	1.0929	2.2104	2.0525	3.2594	3.8120	3.9266	1.7946	2.4512	2.8031

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	106.615		C1	O5	C3	106.618
C2	C3	O5	101.947		C2	C3	H9	111.063
C2	C3	H10	114.817		C3	C2	O4	101.946
C3	C2	H8	111.063		C3	C2	H11	114.818
O4	C1	O5	108.053		O4	C1	H6	107.545
O4	C1	H7	111.535		O4	C2	H8	110.810
O4	C2	H11	108.105		O5	C1	H6	111.535
O5	C1	H7	107.545		O5	C3	H9	110.810
O5	C3	H10	108.105		H6	C1	H7	110.633
H8	C2	H11	109.808		H9	C3	H10	109.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.475
2	C	0.120
3	C	0.120
4	O	-0.662
5	O	-0.663
6	H	0.088
7	H	0.087
8	H	0.108
9	H	0.108
10	H	0.109
11	H	0.109

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

	x	y	z	Total
	-1.165	0.000	0.000	1.165
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.403 -0.001 0.000 y -0.001 -34.744 1.105 z 0.000 1.105 -29.859

Traceless   x y z x 5.898 -0.001 0.000 y -0.001 -6.613 1.105 z 0.000 1.105 0.715

Polar 3z2-r2 1.430 x2-y2 8.341 xy -0.001 xz 0.000 yz 1.105

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

	x	y	z
x	7.726	0.000	0.000
y	0.000	6.563	0.048
z	0.000	0.048	6.165

<r²> (average value of r²) Ų

<r2>	94.170
(<r2>)1/2	9.704