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

Vibrational Frequencies calculated at HF/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at HF/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-266.821691
Energy at 298.15K	-266.830151
Nuclear repulsion energy	196.693971

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 HF/6-31G(2df,p)

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	3266	2958	46.86
2	A	3238	2932	32.54
3	A	3235	2930	88.48
4	A	3182	2882	55.17
5	A	3159	2861	65.06
6	A	3140	2843	116.09
7	A	1693	1533	6.60
8	A	1659	1502	2.72
9	A	1645	1490	1.61
10	A	1581	1431	17.14
11	A	1522	1378	6.84
12	A	1481	1341	1.65
13	A	1380	1249	7.42
14	A	1351	1223	21.13
15	A	1325	1200	87.22
16	A	1306	1182	112.99
17	A	1265	1145	32.66
18	A	1249	1131	91.71
19	A	1213	1098	50.40
20	A	1083	980	27.00
21	A	1062	962	42.82
22	A	1022	925	9.31
23	A	963	872	14.51
24	A	808	732	0.36
25	A	720	652	5.38
26	A	255	231	6.74
27	A	55	50	9.74

Unscaled Zero Point Vibrational Energy (zpe) 21927.7 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 19855.5 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 HF/6-31G(2df,p)

A	B	C
0.26620	0.26026	0.14603

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-1.554	1.415	-0.410
H2	-1.005	1.029	1.226
C3	-0.874	0.805	0.168
H4	-1.355	-0.885	-1.111
H5	-1.636	-1.205	0.603
C6	-0.996	-0.691	-0.104
O7	0.438	1.072	-0.237
O8	0.324	-1.148	0.029
H9	1.984	-0.160	-0.634
H10	1.597	0.032	1.090
C11	1.182	-0.050	0.086

Atom - Atom Distances (Å)

	H1	H2	C3	H4	H5	C6	O7	O8	H9	H10	C11
H1		1.7683	1.0813	2.4131	2.8106	2.1999	2.0290	3.2076	3.8794	3.7542	3.1433
H2	1.7683		1.0889	3.0408	2.4034	2.1739	2.0547	2.8173	3.7155	2.7894	2.6919
C3	1.0813	1.0889		2.1736	2.1933	1.5252	1.3986	2.2952	3.1213	2.7483	2.2283
H4	2.4131	3.0408	2.1736		1.7661	1.0862	2.7945	2.0463	3.4502	3.7949	2.9267
H5	2.8106	2.4034	2.1933	1.7661		1.0836	3.1921	2.0433	3.9657	3.4954	3.0888
C6	2.1999	2.1739	1.5252	1.0862	1.0836		2.2761	1.4037	3.0733	2.9452	2.2783
O7	2.0290	2.0547	1.3986	2.7945	3.1921	2.2761		2.2381	2.0161	2.0458	1.3844
O8	3.2076	2.8173	2.2952	2.0463	2.0433	1.4037	2.2381		2.0421	2.0344	1.3939
H9	3.8794	3.7155	3.1213	3.4502	3.9657	3.0733	2.0161	2.0421		1.7778	1.0832
H10	3.7542	2.7894	2.7483	3.7949	3.4954	2.9452	2.0458	2.0344	1.7778		1.0901
C11	3.1433	2.6919	2.2283	2.9267	3.0888	2.2783	1.3844	1.3939	1.0832	1.0901

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	35.533		C1	O5	C3	20.598
C2	C3	O5	87.364		C2	C3	H9	115.036
C2	C3	H10	80.788		C3	C2	O4	30.472
C3	C2	H8	51.080		C3	C2	H11	53.748
O4	C1	O5	38.582		O4	C1	H6	26.727
O4	C1	H7	77.435		O4	C2	H8	40.666
O4	C2	H11	61.039		O5	C1	H6	20.737
O5	C1	H7	80.785		O5	C3	H9	94.918
O5	C3	H10	89.307		H6	C1	H7	64.980
H8	C2	H11	29.198		H9	C3	H10	34.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	H	0.146
2	H	0.123
3	C	-0.047
4	H	0.128
5	H	0.132
6	C	-0.011
7	O	-0.444
8	O	-0.468
9	H	0.134
10	H	0.109
11	C	0.199

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

	x	y	z	Total
	-1.223	0.270	0.491	1.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.676 -0.475 0.252 y -0.475 -34.177 0.796 z 0.252 0.796 -29.241

Traceless   x y z x 6.034 -0.475 0.252 y -0.475 -6.719 0.796 z 0.252 0.796 0.685

Polar 3z2-r2 1.371 x2-y2 8.502 xy -0.475 xz 0.252 yz 0.796

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

	x	y	z
x	6.050	-0.047	0.045
y	-0.047	4.839	0.098
z	0.045	0.098	4.920

<r²> (average value of r²) Ų

<r2>	91.677
(<r2>)1/2	9.575