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

Vibrational Frequencies calculated at mPW1PW91/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at mPW1PW91/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-268.379322
Energy at 298.15K	-268.387638
Nuclear repulsion energy	195.343993

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 mPW1PW91/cc-pVTZ

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	3140	3012	24.16
2	A	3112	2985	36.86
3	A	3093	2967	39.30
4	A	3053	2928	55.92
5	A	3017	2894	50.12
6	A	2959	2839	113.62
7	A	1550	1487	2.16
8	A	1531	1468	1.23
9	A	1515	1454	2.52
10	A	1434	1375	6.77
11	A	1382	1326	0.33
12	A	1357	1302	0.46
13	A	1282	1230	6.58
14	A	1244	1193	4.34
15	A	1216	1167	6.28
16	A	1200	1151	96.15
17	A	1162	1115	26.17
18	A	1134	1088	93.03
19	A	1091	1046	38.10
20	A	1012	970	28.91
21	A	979	939	42.05
22	A	960	921	37.08
23	A	879	843	10.56
24	A	748	718	0.41
25	A	686	658	5.33
26	A	274	263	10.26
27	A	54	51	3.75

Unscaled Zero Point Vibrational Energy (zpe) 20531.7 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 19694.0 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 mPW1PW91/cc-pVTZ

A	B	C
0.26475	0.25435	0.14466

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	-0.086	0.142
C2	-0.841	0.842	0.152
C3	-1.027	-0.661	-0.057
O4	0.489	1.062	-0.272
O5	0.297	-1.174	-0.058
H6	2.061	-0.213	-0.467
H7	1.436	-0.014	1.208
H8	-0.959	1.115	1.207
H9	-1.495	-0.889	-1.017
H10	-1.612	-1.122	0.741
H11	-1.505	1.456	-0.452

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2119	2.2761	1.3957	1.4067	1.0895	1.1012	2.6631	3.0112	3.0252	3.1413
C2	2.2119		1.5286	1.4132	2.3245	3.1491	2.6517	1.0962	2.1877	2.1908	1.0873
C3	2.2761	1.5286		2.3046	1.4199	3.1467	2.8429	2.1806	1.0916	1.0917	2.2059
O4	1.3957	1.4132	2.3046		2.2538	2.0330	2.0594	2.0700	2.8796	3.1953	2.0404
O5	1.4067	2.3245	1.4199	2.2538		2.0493	2.0604	2.9011	2.0517	2.0705	3.2122
H6	1.0895	3.1491	3.1467	2.0330	2.0493		1.7986	3.6989	3.6602	3.9717	3.9368
H7	1.1012	2.6517	2.8429	2.0594	2.0604	1.7986		2.6471	3.7814	3.2765	3.6826
H8	2.6631	1.0962	2.1806	2.0700	2.9011	3.6989	2.6471		3.0404	2.3767	1.7796
H9	3.0112	2.1877	1.0916	2.8796	2.0517	3.6602	3.7814	3.0404		1.7770	2.4115
H10	3.0252	2.1908	1.0917	3.1953	2.0705	3.9717	3.2765	2.3767	1.7770		2.8430
H11	3.1413	1.0873	2.2059	2.0404	3.2122	3.9368	3.6826	1.7796	2.4115	2.8430

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	103.892		C1	O5	C3	107.264
C2	C3	O5	104.008		C2	C3	H9	112.146
C2	C3	H10	112.388		C3	C2	O4	103.079
C3	C2	H8	111.295		C3	C2	H11	113.913
O4	C1	O5	107.072		O4	C1	H6	109.156
O4	C1	H7	110.578		O4	C2	H8	110.522
O4	C2	H11	108.678		O5	C1	H6	109.717
O5	C1	H7	109.887		O5	C3	H9	108.854
O5	C3	H10	110.361		H6	C1	H7	110.369
H8	C2	H11	109.184		H9	C3	H10	108.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.184
2	C	-0.003
3	C	0.048
4	O	-0.280
5	O	-0.298
6	H	0.075
7	H	0.022
8	H	0.060
9	H	0.062
10	H	0.055
11	H	0.076

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

	x	y	z	Total
	-1.135	0.353	0.700	1.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.031 -0.761 0.443 y -0.761 -33.988 0.510 z 0.443 0.510 -29.487

Traceless   x y z x 5.706 -0.761 0.443 y -0.761 -6.229 0.510 z 0.443 0.510 0.523

Polar 3z2-r2 1.046 x2-y2 7.957 xy -0.761 xz 0.443 yz 0.510

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

	x	y	z
x	6.929	-0.073	0.070
y	-0.073	5.712	0.093
z	0.070	0.093	5.466

<r²> (average value of r²) Ų

<r2>	92.551
(<r2>)1/2	9.620