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

Vibrational Frequencies calculated at B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-266.755708
Energy at 298.15K	-266.763865
Nuclear repulsion energy	191.107422

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 B1B95/3-21G

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	3180	3042	28.21
2	A	3175	3037	9.02
3	A	3108	2973	65.24
4	A	3072	2939	56.65
5	A	3065	2932	0.49
6	A	3054	2922	99.37
7	A	1597	1528	4.66
8	A	1552	1485	0.43
9	A	1549	1482	2.75
10	A	1413	1352	0.26
11	A	1382	1322	7.90
12	A	1340	1282	2.58
13	A	1251	1197	7.15
14	A	1214	1161	1.01
15	A	1183	1132	28.60
16	A	1135	1085	0.60
17	A	1114	1066	13.06
18	A	1087	1040	131.19
19	A	1033	988	20.92
20	A	946	905	8.63
21	A	935	895	0.19
22	A	934	894	14.04
23	A	872	834	42.53
24	A	692	662	0.10
25	A	615	589	6.62
26	A	266	255	1.02
27	A	48	46	25.61

Unscaled Zero Point Vibrational Energy (zpe) 20405.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 19521.9 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 B1B95/3-21G

A	B	C
0.24927	0.24641	0.13901

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.235	0.000	0.001
C2	0.966	0.730	-0.219
C3	0.965	-0.731	0.220
O4	-0.377	1.162	0.178
O5	-0.378	-1.161	-0.180
H6	-1.850	-0.083	0.900
H7	-1.853	0.083	-0.897
H8	1.107	0.806	-1.302
H9	1.104	-0.807	1.303
H10	1.680	-1.358	-0.310
H11	1.680	1.356	0.312

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.3290	2.3285	1.4550	1.4548	1.0930	1.0929	2.7985	2.7965	3.2305	3.2304
C2	2.3290		1.5250	1.4654	2.3200	3.1372	2.9704	1.0951	2.1675	2.2081	1.0884
C3	2.3285	1.5250		2.3203	1.4654	2.9677	3.1384	2.1674	1.0951	1.0884	2.2081
O4	1.4550	1.4654	2.3203		2.3504	2.0591	2.1209	2.1262	2.7084	3.2888	2.0710
O5	1.4548	2.3200	1.4654	2.3504		2.1208	2.0589	2.7081	2.1263	2.0709	3.2886
H6	1.0930	3.1372	2.9677	2.0591	2.1208		1.8051	3.7928	3.0684	3.9434	3.8577
H7	1.0929	2.9704	3.1384	2.1209	2.0589	1.8051		3.0737	3.7919	3.8601	3.9455
H8	2.7985	1.0951	2.1674	2.1262	2.7081	3.7928	3.0737		3.0643	2.4483	1.7990
H9	2.7965	2.1675	1.0951	2.7084	2.1263	3.0684	3.7919	3.0643		1.7991	2.4483
H10	3.2305	2.2081	1.0884	3.2888	2.0709	3.9434	3.8601	2.4483	1.7991		2.7842
H11	3.2304	1.0884	2.2081	2.0710	3.2886	3.8577	3.9455	1.7990	2.4483	2.7842

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	105.782		C1	O5	C3	105.759
C2	C3	O5	101.739		C2	C3	H9	110.562
C2	C3	H10	114.291		C3	C2	O4	101.757
C3	C2	H8	110.558		C3	C2	H11	114.285
O4	C1	O5	107.753		O4	C1	H6	106.971
O4	C1	H7	111.909		O4	C2	H8	111.460
O4	C2	H11	107.451		O5	C1	H6	111.912
O5	C1	H7	106.966		O5	C3	H9	111.464
O5	C3	H10	107.449		H6	C1	H7	111.332
H8	C2	H11	110.956		H9	C3	H10	110.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.064
2	C	-0.208
3	C	-0.208
4	O	-0.491
5	O	-0.491
6	H	0.216
7	H	0.216
8	H	0.219
9	H	0.219
10	H	0.232
11	H	0.232

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

	x	y	z	Total
	1.324	-0.003	0.004	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.818 -0.004 -0.002 y -0.004 -34.958 -1.243 z -0.002 -1.243 -29.252

Traceless   x y z x 7.287 -0.004 -0.002 y -0.004 -7.923 -1.243 z -0.002 -1.243 0.636

Polar 3z2-r2 1.272 x2-y2 10.140 xy -0.004 xz -0.002 yz -1.243

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

	x	y	z
x	6.140	-0.000	-0.000
y	-0.000	4.479	-0.055
z	-0.000	-0.055	4.579

<r²> (average value of r²) Ų

<r2>	95.368
(<r2>)1/2	9.766