All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-191.259025
Energy at 298.15K	-191.266237
HF Energy	-190.835866
Nuclear repulsion energy	124.738408

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 CCD/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	A1	3096	3011	12.56
2	A1	3075	2990	8.35
3	A1	1613	1569	0.28
4	A1	1554	1511	2.67
5	A1	1376	1338	0.02
6	A1	992	964	0.01
7	A1	854	830	6.51
8	A1	804	782	6.52
9	A2	3121	3034	0.00
10	A2	1276	1241	0.00
11	A2	1144	1113	0.00
12	A2	880	856	0.00
13	B1	3156	3069	44.25
14	B1	3118	3032	40.93
15	B1	1221	1188	1.90
16	B1	1110	1079	1.45
17	B1	775	754	0.69
18	B1	77	74	3.89
19	B2	3068	2983	85.11
20	B2	1587	1543	1.75
21	B2	1319	1282	15.43
22	B2	1295	1259	2.80
23	B2	984	956	38.74
24	B2	902	877	6.73

Unscaled Zero Point Vibrational Energy (zpe) 19198.3 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 18666.5 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 CCD/3-21G

A	B	C
0.37985	0.37385	0.21157

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

Geometric Data calculated at CCD/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.117
C2	0.000	0.000	-1.093
C3	0.000	1.077	0.053
C4	0.000	-1.077	0.053
H5	0.898	0.000	-1.718
H6	-0.898	0.000	-1.718
H7	0.901	1.698	0.105
H8	-0.901	1.698	0.105
H9	-0.901	-1.698	0.105
H10	0.901	-1.698	0.105

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2097	1.5143	1.5143	2.9741	2.9741	2.1725	2.1725	2.1725	2.1725
C2	2.2097		1.5726	1.5726	1.0945	1.0945	2.2648	2.2648	2.2648	2.2648
C3	1.5143	1.5726		2.1548	2.2593	2.2593	1.0952	1.0952	2.9185	2.9185
C4	1.5143	1.5726	2.1548		2.2593	2.2593	2.9185	2.9185	1.0952	1.0952
H5	2.9741	1.0945	2.2593	2.2593		1.7963	2.4914	3.0730	3.0730	2.4914
H6	2.9741	1.0945	2.2593	2.2593	1.7963		3.0730	2.4914	2.4914	3.0730
H7	2.1725	2.2648	1.0952	2.9185	2.4914	3.0730		1.8017	3.8445	3.3962
H8	2.1725	2.2648	1.0952	2.9185	3.0730	2.4914	1.8017		3.3962	3.8445
H9	2.1725	2.2648	2.9185	1.0952	3.0730	2.4914	3.8445	3.3962		1.8017
H10	2.1725	2.2648	2.9185	1.0952	2.4914	3.0730	3.3962	3.8445	1.8017

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.403		O1	C3	H7	111.710
O1	C3	H8	111.710		O1	C4	C2	91.403
O1	C4	H9	111.710		O1	C4	H10	111.710
C2	C3	H7	115.014		C2	C3	H8	115.014
C2	C4	H9	115.014		C2	C4	H10	115.014
C3	O1	C4	90.709		C3	C2	C4	86.484
C3	C2	H5	114.603		C3	C2	H6	114.603
C4	C2	H5	114.603		C4	C2	H6	114.603
H5	C2	H6	110.287		H7	C3	H8	110.674
H9	C4	H10	110.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-191.259026
Energy at 298.15K	-191.266239
HF Energy	-190.835860
Nuclear repulsion energy	124.741747

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 CCD/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'	3155	3068	44.64
2	A'	3117	3031	40.59
3	A'	3096	3010	12.52
4	A'	3075	2989	8.42
5	A'	1613	1569	0.28
6	A'	1554	1511	2.67
7	A'	1376	1338	0.02
8	A'	1222	1188	1.91
9	A'	1110	1079	1.45
10	A'	992	965	0.01
11	A'	854	830	6.50
12	A'	804	782	6.53
13	A'	775	754	0.69
14	A'	77	75	3.89
15	A"	3120	3034	0.00
16	A"	3068	2983	85.14
17	A"	1587	1543	1.75
18	A"	1319	1282	15.52
19	A"	1296	1260	2.73
20	A"	1277	1241	0.00
21	A"	1144	1113	0.00
22	A"	983	956	38.60
23	A"	903	878	6.85
24	A"	881	856	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19198.8 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 18667.0 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 CCD/3-21G

A	B	C
0.37991	0.37385	0.21159

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

Geometric Data calculated at CCD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.117	0.000
C2	-0.000	1.092	0.000
C3	-0.000	-0.053	1.077
C4	-0.000	-0.053	-1.077
H5	0.898	1.718	0.000
H6	-0.898	1.719	0.000
H7	0.900	-0.104	1.699
H8	-0.902	-0.105	1.697
H9	0.900	-0.104	-1.699
H10	-0.902	-0.105	-1.697

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2097	1.5144	1.5144	2.9738	2.9749	2.1726	2.1726	2.1726	2.1726
C2	2.2097		1.5723	1.5723	1.0946	1.0946	2.2647	2.2645	2.2647	2.2645
C3	1.5144	1.5723		2.1545	2.2591	2.2593	1.0953	1.0953	2.9189	2.9178
C4	1.5144	1.5723	2.1545		2.2591	2.2593	2.9189	2.9178	1.0953	1.0953
H5	2.9738	1.0946	2.2591	2.2591		1.7960	2.4915	3.0730	2.4915	3.0730
H6	2.9749	1.0946	2.2593	2.2593	1.7960		3.0728	2.4914	3.0728	2.4914
H7	2.1726	2.2647	1.0953	2.9189	2.4915	3.0728		1.8016	3.3978	3.8445
H8	2.1726	2.2645	1.0953	2.9178	3.0730	2.4914	1.8016		3.8445	3.3948
H9	2.1726	2.2647	2.9189	1.0953	2.4915	3.0728	3.3978	3.8445		1.8016
H10	2.1726	2.2645	2.9178	1.0953	3.0730	2.4914	3.8445	3.3948	1.8016

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.409		O1	C3	H7	111.713
O1	C3	H8	111.712		O1	C4	C2	91.409
O1	C4	H9	111.713		O1	C4	H10	111.712
C2	C3	H7	115.028		C2	C3	H8	115.008
C2	C4	H9	115.028		C2	C4	H10	115.008
C3	O1	C4	90.689		C3	C2	C4	86.493
C3	C2	H5	114.607		C3	C2	H6	114.622
C4	C2	H5	114.607		C4	C2	H6	114.622
H5	C2	H6	110.247		H7	C3	H8	110.659
H9	C4	H10	110.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability