All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-192.247070
Energy at 298.15K
HF Energy	-191.812166
Nuclear repulsion energy	124.747832

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 QCISD/6-31G

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	3061	2950	11.27
2	A1	3047	2936	16.04
3	A1	1583	1526	0.14
4	A1	1543	1487	2.17
5	A1	1364	1314	0.29
6	A1	1003	967	0.00
7	A1	836	806	9.73
8	A1	781	752	11.34
9	A2	3098	2985	0.00
10	A2	1259	1213	0.00
11	A2	1120	1079	0.00
12	A2	874	842	0.00
13	B1	3119	3006	84.12
14	B1	3090	2977	20.89
15	B1	1214	1170	2.43
16	B1	1105	1065	1.05
17	B1	790	761	0.42
18	B1	43i	41i	5.78
19	B2	3043	2932	96.56
20	B2	1561	1504	1.20
21	B2	1306	1259	13.76
22	B2	1301	1254	0.00
23	B2	961	926	12.01
24	B2	903	870	47.59

Unscaled Zero Point Vibrational Energy (zpe) 18959.9 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 18269.7 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 QCISD/6-31G

A	B	C
0.37813	0.37658	0.21184

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.114
C2	0.000	0.000	-1.084
C3	0.000	1.079	0.047
C4	0.000	-1.079	0.047
H5	0.894	0.000	-1.723
H6	-0.894	0.000	-1.723
H7	0.901	1.706	0.117
H8	-0.901	1.706	0.117
H9	-0.901	-1.706	0.117
H10	0.901	-1.706	0.117

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1974	1.5174	1.5174	2.9748	2.9748	2.1714	2.1714	2.1714	2.1714
C2	2.1974		1.5635	1.5635	1.0997	1.0997	2.2723	2.2723	2.2723	2.2723
C3	1.5174	1.5635		2.1589	2.2585	2.2585	1.0995	1.0995	2.9282	2.9282
C4	1.5174	1.5635	2.1589		2.2585	2.2585	2.9282	2.9282	1.0995	1.0995
H5	2.9748	1.0997	2.2585	2.2585		1.7888	2.5094	3.0856	3.0856	2.5094
H6	2.9748	1.0997	2.2585	2.2585	1.7888		3.0856	2.5094	2.5094	3.0856
H7	2.1714	2.2723	1.0995	2.9282	2.5094	3.0856		1.8020	3.8583	3.4116
H8	2.1714	2.2723	1.0995	2.9282	3.0856	2.5094	1.8020		3.4116	3.8583
H9	2.1714	2.2723	2.9282	1.0995	3.0856	2.5094	3.8583	3.4116		1.8020
H10	2.1714	2.2723	2.9282	1.0995	2.5094	3.0856	3.4116	3.8583	1.8020

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	90.988		O1	C3	H7	111.141
O1	C3	H8	111.141		O1	C4	C2	90.988
O1	C4	H9	111.141		O1	C4	H10	111.141
C2	C3	H7	116.052		C2	C3	H8	116.052
C2	C4	H9	116.052		C2	C4	H10	116.052
C3	O1	C4	90.695		C3	C2	C4	87.329
C3	C2	H5	114.889		C3	C2	H6	114.889
C4	C2	H5	114.889		C4	C2	H6	114.889
H5	C2	H6	108.847		H7	C3	H8	110.057
H9	C4	H10	110.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-192.247081
Energy at 298.15K	-192.254230
HF Energy	-191.811994
Nuclear repulsion energy	124.795548

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 QCISD/6-31G

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'	3120	3006	84.14
2	A'	3092	2979	14.99
3	A'	3060	2948	14.64
4	A'	3046	2935	19.16
5	A'	1583	1525	0.19
6	A'	1543	1487	2.15
7	A'	1363	1314	0.29
8	A'	1216	1172	2.43
9	A'	1109	1069	1.15
10	A'	1004	967	0.12
11	A'	849	818	3.42
12	A'	805	776	15.44
13	A'	751	724	3.24
14	A'	59	57	6.02
15	A"	3100	2987	4.29
16	A"	3041	2931	90.48
17	A"	1561	1504	1.14
18	A"	1308	1261	10.47
19	A"	1304	1257	2.97
20	A"	1254	1209	0.10
21	A"	1118	1078	0.12
22	A"	959	924	9.65
23	A"	907	874	42.40
24	A"	869	837	6.16

Unscaled Zero Point Vibrational Energy (zpe) 19010.6 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 18318.6 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 QCISD/6-31G

A	B	C
0.37828	0.37660	0.21246

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.122	-1.107	0.000
C2	-0.034	1.082	0.000
C3	-0.034	-0.049	1.078
C4	-0.034	-0.049	-1.078
H5	0.878	1.698	0.000
H6	-0.911	1.745	0.000
H7	0.812	-0.069	1.780
H8	-0.981	-0.177	1.623
H9	0.812	-0.069	-1.780
H10	-0.981	-0.177	-1.623

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1945	1.5178	1.5178	2.9046	3.0332	2.1724	2.1710	2.1724	2.1710
C2	2.1945		1.5629	1.5629	1.0998	1.0996	2.2820	2.2623	2.2820	2.2623
C3	1.5178	1.5629		2.1557	2.2462	2.2698	1.0988	1.1003	2.9799	2.8649
C4	1.5178	1.5629	2.1557		2.2462	2.2698	2.9799	2.8649	1.0988	1.1003
H5	2.9046	1.0998	2.2462	2.2462		1.7894	2.5087	3.0992	2.5087	3.0992
H6	3.0332	1.0996	2.2698	2.2698	1.7894		3.0702	2.5170	3.0702	2.5170
H7	2.1724	2.2820	1.0988	2.9799	2.5087	3.0702		1.8026	3.5592	3.8473
H8	2.1710	2.2623	1.1003	2.8649	3.0992	2.5170	1.8026		3.8473	3.2458
H9	2.1724	2.2820	2.9799	1.0988	2.5087	3.0702	3.5592	3.8473		1.8026
H10	2.1710	2.2623	2.8649	1.1003	3.0992	2.5170	3.8473	3.2458	1.8026

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	90.842		O1	C3	H7	111.238
O1	C3	H8	111.033		O1	C4	C2	90.842
O1	C4	H9	111.238		O1	C4	H10	111.033
C2	C3	H7	116.967		C2	C3	H8	115.206
C2	C4	H9	116.967		C2	C4	H10	115.206
C3	O1	C4	90.489		C3	C2	C4	87.205
C3	C2	H5	113.905		C3	C2	H6	115.884
C4	C2	H5	113.905		C4	C2	H6	115.884
H5	C2	H6	108.898		H7	C3	H8	110.105
H9	C4	H10	110.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability