All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-192.570465
Energy at 298.15K
HF Energy	-191.921893
Nuclear repulsion energy	127.858086

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/6-31+G**

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	3147	2975	26.71
2	A1	3110	2940	1.18
3	A1	1595	1508	0.10
4	A1	1541	1457	2.31
5	A1	1412	1335	5.65
6	A1	1066	1008	5.68
7	A1	947	896	34.54
8	A1	820	775	4.42
9	A2	3156	2984	0.00
10	A2	1257	1188	0.00
11	A2	1177	1112	0.00
12	A2	858	811	0.00
13	B1	3207	3032	41.19
14	B1	3154	2982	60.95
15	B1	1220	1153	1.03
16	B1	1165	1101	2.75
17	B1	785	742	0.02
18	B1	86i	81i	5.13
19	B2	3103	2933	141.75
20	B2	1568	1482	3.79
21	B2	1341	1268	0.00
22	B2	1297	1226	8.14
23	B2	1058	1000	92.15
24	B2	972	919	6.80

Unscaled Zero Point Vibrational Energy (zpe) 19433.9 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 18372.8 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/6-31+G**

A	B	C
0.40122	0.39183	0.22344

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.075
C2	0.000	0.000	-1.075
C3	0.000	1.041	0.060
C4	0.000	-1.041	0.060
H5	0.888	0.000	-1.705
H6	-0.888	0.000	-1.705
H7	0.892	1.667	0.134
H8	-0.892	1.667	0.134
H9	-0.892	-1.667	0.134
H10	0.892	-1.667	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1500	1.4537	1.4537	2.9180	2.9180	2.1120	2.1120	2.1120	2.1120
C2	2.1500		1.5406	1.5406	1.0888	1.0888	2.2440	2.2440	2.2440	2.2440
C3	1.4537	1.5406		2.0823	2.2335	2.2335	1.0919	1.0919	2.8522	2.8522
C4	1.4537	1.5406	2.0823		2.2335	2.2335	2.8522	2.8522	1.0919	1.0919
H5	2.9180	1.0888	2.2335	2.2335		1.7769	2.4816	3.0540	3.0540	2.4816
H6	2.9180	1.0888	2.2335	2.2335	1.7769		3.0540	2.4816	2.4816	3.0540
H7	2.1120	2.2440	1.0919	2.8522	2.4816	3.0540		1.7833	3.7812	3.3343
H8	2.1120	2.2440	1.0919	2.8522	3.0540	2.4816	1.7833		3.3343	3.7812
H9	2.1120	2.2440	2.8522	1.0919	3.0540	2.4816	3.7812	3.3343		1.7833
H10	2.1120	2.2440	2.8522	1.0919	2.4816	3.0540	3.3343	3.7812	1.7833

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.740		O1	C3	H7	111.335
O1	C3	H8	111.335		O1	C4	C2	91.740
O1	C4	H9	111.335		O1	C4	H10	111.335
C2	C3	H7	115.905		C2	C3	H8	115.905
C2	C4	H9	115.905		C2	C4	H10	115.905
C3	O1	C4	91.485		C3	C2	C4	85.035
C3	C2	H5	115.220		C3	C2	H6	115.220
C4	C2	H5	115.220		C4	C2	H6	115.220
H5	C2	H6	109.368		H7	C3	H8	109.488
H9	C4	H10	109.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-192.570611
Energy at 298.15K	-192.577966
HF Energy	-191.921511
Nuclear repulsion energy	128.042682

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/6-31+G**

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'	3207	3032	42.13
2	A'	3163	2990	40.44
3	A'	3144	2972	27.51
4	A'	3102	2932	26.90
5	A'	1593	1506	0.12
6	A'	1540	1456	2.14
7	A'	1410	1333	5.11
8	A'	1227	1160	0.66
9	A'	1177	1112	3.92
10	A'	1069	1010	6.88
11	A'	945	893	29.33
12	A'	870	823	10.36
13	A'	733	693	0.57
14	A'	120	114	5.52
15	A"	3163	2991	19.86
16	A"	3096	2927	114.15
17	A"	1565	1480	3.39
18	A"	1342	1268	0.05
19	A"	1301	1230	7.06
20	A"	1248	1180	1.38
21	A"	1172	1108	0.75
22	A"	1047	990	86.90
23	A"	972	919	3.76
24	A"	855	809	1.39

Unscaled Zero Point Vibrational Energy (zpe) 19530.2 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 18463.9 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 QCISD/6-31+G**

A	B	C
0.40198	0.39189	0.22575

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.214	-1.051	0.000
C2	-0.058	1.072	0.000
C3	-0.058	-0.067	1.035
C4	-0.058	-0.067	-1.035
H5	0.861	1.656	0.000
H6	-0.918	1.740	0.000
H7	0.723	-0.059	1.797
H8	-1.029	-0.248	1.505
H9	0.723	-0.059	-1.797
H10	-1.029	-0.248	-1.505

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1405	1.4541	1.4541	2.7840	3.0122	2.1147	2.1108	2.1147	2.1108
C2	2.1405		1.5390	1.5390	1.0891	1.0889	2.2619	2.2250	2.2619	2.2250
C3	1.4541	1.5390		2.0705	2.2105	2.2532	1.0905	1.0937	2.9376	2.7258
C4	1.4541	1.5390	2.0705		2.2105	2.2532	2.9376	2.7258	1.0905	1.0937
H5	2.7840	1.0891	2.2105	2.2105		1.7805	2.4880	3.0764	2.4880	3.0764
H6	3.0122	1.0889	2.2532	2.2532	1.7805		3.0259	2.4965	3.0259	2.4965
H7	2.1147	2.2619	1.0905	2.9376	2.4880	3.0259		1.7854	3.5936	3.7426
H8	2.1108	2.2250	1.0937	2.7258	3.0764	2.4965	1.7854		3.7426	3.0108
H9	2.1147	2.2619	2.9376	1.0905	2.4880	3.0259	3.5936	3.7426		1.7854
H10	2.1108	2.2250	2.7258	1.0937	3.0764	2.4965	3.7426	3.0108	1.7854

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.260		O1	C3	H7	111.613
O1	C3	H8	111.095		O1	C4	C2	91.260
O1	C4	H9	111.613		O1	C4	H10	111.095
C2	C3	H7	117.664		C2	C3	H8	114.312
C2	C4	H9	117.664		C2	C4	H10	114.312
C3	O1	C4	90.784		C3	C2	C4	84.546
C3	C2	H5	113.402		C3	C2	H6	117.018
C4	C2	H5	113.402		C4	C2	H6	117.018
H5	C2	H6	109.663		H7	C3	H8	109.650
H9	C4	H10	109.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability