All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-192.628948
Energy at 298.15K	-192.636236
HF Energy	-191.957782
Nuclear repulsion energy	128.223968

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/6-311G**

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	3117	2977	22.81
2	A1	3075	2937	2.90
3	A1	1579	1508	0.00
4	A1	1521	1452	3.73
5	A1	1428	1364	4.08
6	A1	1086	1037	9.87
7	A1	975	931	26.16
8	A1	840	802	3.54
9	A2	3118	2978	0.00
10	A2	1257	1200	0.00
11	A2	1197	1144	0.00
12	A2	857	819	0.00
13	B1	3180	3037	37.96
14	B1	3117	2977	74.00
15	B1	1226	1171	0.02
16	B1	1185	1132	4.97
17	B1	784	749	0.00
18	B1	60	57	3.24
19	B2	3066	2928	136.49
20	B2	1550	1481	2.65
21	B2	1353	1293	0.14
22	B2	1290	1232	9.84
23	B2	1100	1051	92.00
24	B2	972	928	3.21

Unscaled Zero Point Vibrational Energy (zpe) 19466.5 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18592.5 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/6-311G**

A	B	C
0.40519	0.39217	0.22502

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

Geometric Data calculated at CCD/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.068
C2	0.000	0.000	-1.080
C3	0.000	1.033	0.068
C4	0.000	-1.033	0.068
H5	0.894	0.000	-1.707
H6	-0.894	0.000	-1.707
H7	0.895	1.663	0.134
H8	-0.895	1.663	0.134
H9	-0.895	-1.663	0.134
H10	0.895	-1.663	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1478	1.4382	1.4382	2.9152	2.9152	2.1065	2.1065	2.1065	2.1065
C2	2.1478		1.5440	1.5440	1.0918	1.0918	2.2444	2.2444	2.2444	2.2444
C3	1.4382	1.5440		2.0665	2.2394	2.2394	1.0958	1.0958	2.8412	2.8412
C4	1.4382	1.5440	2.0665		2.2394	2.2394	2.8412	2.8412	1.0958	1.0958
H5	2.9152	1.0918	2.2394	2.2394		1.7876	2.4803	3.0578	3.0578	2.4803
H6	2.9152	1.0918	2.2394	2.2394	1.7876		3.0578	2.4803	2.4803	3.0578
H7	2.1065	2.2444	1.0958	2.8412	2.4803	3.0578		1.7892	3.7760	3.3252
H8	2.1065	2.2444	1.0958	2.8412	3.0578	2.4803	1.7892		3.3252	3.7760
H9	2.1065	2.2444	2.8412	1.0958	3.0578	2.4803	3.7760	3.3252		1.7892
H10	2.1065	2.2444	2.8412	1.0958	2.4803	3.0578	3.3252	3.7760	1.7892

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.069		O1	C3	H7	111.751
O1	C3	H8	111.751		O1	C4	C2	92.069
O1	C4	H9	111.751		O1	C4	H10	111.751
C2	C3	H7	115.420		C2	C3	H8	115.420
C2	C4	H9	115.420		C2	C4	H10	115.420
C3	O1	C4	91.849		C3	C2	C4	84.013
C3	C2	H5	115.261		C3	C2	H6	115.261
C4	C2	H5	115.261		C4	C2	H6	115.261
H5	C2	H6	109.898		H7	C3	H8	109.451
H9	C4	H10	109.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-192.628948
Energy at 298.15K	-192.636236
HF Energy	-191.957783
Nuclear repulsion energy	128.225235

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/6-311G**

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'	3179	3037	37.99
2	A'	3117	2977	26.69
3	A'	3117	2977	70.11
4	A'	3075	2937	2.90
5	A'	1579	1508	0.00
6	A'	1521	1453	3.73
7	A'	1428	1364	4.08
8	A'	1226	1171	0.02
9	A'	1185	1132	4.98
10	A'	1086	1037	9.89
11	A'	975	931	26.15
12	A'	840	802	3.54
13	A'	784	749	0.00
14	A'	60	57	3.24
15	A"	3118	2978	0.00
16	A"	3066	2928	136.51
17	A"	1550	1481	2.65
18	A"	1353	1293	0.14
19	A"	1290	1232	9.84
20	A"	1257	1200	0.00
21	A"	1197	1144	0.00
22	A"	1100	1051	92.02
23	A"	972	928	3.21
24	A"	857	819	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19466.6 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18592.5 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/6-311G**

A	B	C
0.40520	0.39218	0.22503

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

Geometric Data calculated at CCD/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.068	0.000
C2	0.000	1.080	0.000
C3	0.000	-0.068	1.033
C4	0.000	-0.068	-1.033
H5	0.894	1.707	0.000
H6	-0.894	1.706	0.000
H7	0.895	-0.134	1.662
H8	-0.894	-0.133	1.663
H9	0.895	-0.134	-1.662
H10	-0.894	-0.133	-1.663

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1477	1.4382	1.4382	2.9157	2.9147	2.1065	2.1066	2.1065	2.1066
C2	2.1477		1.5440	1.5440	1.0918	1.0918	2.2444	2.2443	2.2444	2.2443
C3	1.4382	1.5440		2.0665	2.2396	2.2392	1.0958	1.0958	2.8410	2.8414
C4	1.4382	1.5440	2.0665		2.2396	2.2392	2.8410	2.8414	1.0958	1.0958
H5	2.9157	1.0918	2.2396	2.2396		1.7876	2.4806	3.0577	2.4806	3.0577
H6	2.9147	1.0918	2.2392	2.2392	1.7876		3.0579	2.4800	3.0579	2.4800
H7	2.1065	2.2444	1.0958	2.8410	2.4806	3.0579		1.7892	3.3246	3.7760
H8	2.1066	2.2443	1.0958	2.8414	3.0577	2.4800	1.7892		3.7760	3.3258
H9	2.1065	2.2444	2.8410	1.0958	2.4806	3.0579	3.3246	3.7760		1.7892
H10	2.1066	2.2443	2.8414	1.0958	3.0577	2.4800	3.7760	3.3258	1.7892

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.069		O1	C3	H7	111.751
O1	C3	H8	111.757		O1	C4	C2	92.069
O1	C4	H9	111.751		O1	C4	H10	111.757
C2	C3	H7	115.420		C2	C3	H8	115.414
C2	C4	H9	115.420		C2	C4	H10	115.414
C3	O1	C4	91.851		C3	C2	C4	84.011
C3	C2	H5	115.280		C3	C2	H6	115.246
C4	C2	H5	115.280		C4	C2	H6	115.246
H5	C2	H6	109.893		H7	C3	H8	109.451
H9	C4	H10	109.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability