All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-192.559405
Energy at 298.15K
HF Energy	-191.917469
Nuclear repulsion energy	128.063895

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	3155	2970	24.01
2	A1	3106	2924	2.38
3	A1	1608	1514	0.00
4	A1	1550	1459	1.26
5	A1	1426	1343	6.60
6	A1	1076	1013	5.22
7	A1	958	902	26.67
8	A1	826	778	4.04
9	A2	3149	2964	0.00
10	A2	1269	1195	0.00
11	A2	1190	1121	0.00
12	A2	864	814	0.00
13	B1	3214	3026	37.50
14	B1	3148	2964	85.12
15	B1	1229	1157	1.34
16	B1	1175	1106	2.60
17	B1	785	739	0.00
18	B1	56i	53i	3.32
19	B2	3097	2915	143.95
20	B2	1580	1487	7.36
21	B2	1348	1269	0.55
22	B2	1304	1228	6.89
23	B2	1073	1010	92.27
24	B2	977	920	6.24

Unscaled Zero Point Vibrational Energy (zpe) 19526.0 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 18381.8 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/6-31G**

A	B	C
0.40299	0.39273	0.22418

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	1.073
C2	0.000	0.000	-1.074
C3	0.000	1.037	0.063
C4	0.000	-1.037	0.063
H5	0.888	0.000	-1.704
H6	-0.888	0.000	-1.704
H7	0.890	1.668	0.129
H8	-0.890	1.668	0.129
H9	-0.890	-1.668	0.129
H10	0.890	-1.668	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1475	1.4485	1.4485	2.9155	2.9155	2.1136	2.1136	2.1136	2.1136
C2	2.1475		1.5390	1.5390	1.0883	1.0883	2.2409	2.2409	2.2409	2.2409
C3	1.4485	1.5390		2.0749	2.2325	2.2325	1.0926	1.0926	2.8491	2.8491
C4	1.4485	1.5390	2.0749		2.2325	2.2325	2.8491	2.8491	1.0926	1.0926
H5	2.9155	1.0883	2.2325	2.2325		1.7755	2.4781	3.0496	3.0496	2.4781
H6	2.9155	1.0883	2.2325	2.2325	1.7755		3.0496	2.4781	2.4781	3.0496
H7	2.1136	2.2409	1.0926	2.8491	2.4781	3.0496		1.7794	3.7814	3.3366
H8	2.1136	2.2409	1.0926	2.8491	3.0496	2.4781	1.7794		3.3366	3.7814
H9	2.1136	2.2409	2.8491	1.0926	3.0496	2.4781	3.7814	3.3366		1.7794
H10	2.1136	2.2409	2.8491	1.0926	2.4781	3.0496	3.3366	3.7814	1.7794

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.869		O1	C3	H7	111.796
O1	C3	H8	111.796		O1	C4	C2	91.869
O1	C4	H9	111.796		O1	C4	H10	111.796
C2	C3	H7	115.715		C2	C3	H8	115.715
C2	C4	H9	115.715		C2	C4	H10	115.715
C3	O1	C4	91.491		C3	C2	C4	84.772
C3	C2	H5	115.293		C3	C2	H6	115.293
C4	C2	H5	115.293		C4	C2	H6	115.293
H5	C2	H6	109.317		H7	C3	H8	109.027
H9	C4	H10	109.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-192.559436
Energy at 298.15K	-192.566733
HF Energy	-191.917286
Nuclear repulsion energy	128.154639

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'	3214	3026	38.03
2	A'	3157	2972	43.51
3	A'	3150	2965	50.68
4	A'	3102	2920	18.60
5	A'	1607	1513	0.04
6	A'	1550	1459	1.19
7	A'	1425	1341	6.38
8	A'	1233	1161	1.12
9	A'	1181	1112	3.21
10	A'	1078	1015	5.72
11	A'	956	900	25.31
12	A'	859	808	5.76
13	A'	753	709	0.47
14	A'	78	74	3.64
15	A"	3153	2968	12.54
16	A"	3093	2912	127.47
17	A"	1578	1486	7.02
18	A"	1348	1269	0.36
19	A"	1307	1231	6.49
20	A"	1264	1190	0.64
21	A"	1187	1118	0.31
22	A"	1067	1005	89.50
23	A"	978	920	4.75
24	A"	863	812	0.72

Unscaled Zero Point Vibrational Energy (zpe) 19589.2 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 18441.3 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
0.40337	0.39274	0.22533

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	0.151	-1.062	0.000
C2	-0.041	1.073	0.000
C3	-0.041	-0.066	1.035
C4	-0.041	-0.066	-1.035
H5	0.869	1.670	0.000
H6	-0.907	1.732	0.000
H7	0.772	-0.073	1.763
H8	-0.991	-0.205	1.558
H9	0.772	-0.073	-1.763
H10	-0.991	-0.205	-1.558

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1429	1.4488	1.4488	2.8240	2.9872	2.1146	2.1132	2.1146	2.1132
C2	2.1429		1.5383	1.5383	1.0885	1.0883	2.2539	2.2274	2.2539	2.2274
C3	1.4488	1.5383		2.0691	2.2159	2.2476	1.0916	1.0938	2.9131	2.7645
C4	1.4488	1.5383	2.0691		2.2159	2.2476	2.9131	2.7645	1.0916	1.0938
H5	2.8240	1.0885	2.2159	2.2159		1.7772	2.4803	3.0662	2.4803	3.0662
H6	2.9872	1.0883	2.2476	2.2476	1.7772		3.0303	2.4868	3.0303	2.4868
H7	2.1146	2.2539	1.0916	2.9131	2.4803	3.0303		1.7805	3.5256	3.7621
H8	2.1132	2.2274	1.0938	2.7645	3.0662	2.4868	1.7805		3.7621	3.1152
H9	2.1146	2.2539	2.9131	1.0916	2.4803	3.0303	3.5256	3.7621		1.7805
H10	2.1132	2.2274	2.7645	1.0938	3.0662	2.4868	3.7621	3.1152	1.7805

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.630		O1	C3	H7	111.927
O1	C3	H8	111.670		O1	C4	C2	91.630
O1	C4	H9	111.927		O1	C4	H10	111.670
C2	C3	H7	116.955		C2	C3	H8	114.559
C2	C4	H9	116.955		C2	C4	H10	114.559
C3	O1	C4	91.138		C3	C2	C4	84.529
C3	C2	H5	113.943		C3	C2	H6	116.638
C4	C2	H5	113.943		C4	C2	H6	116.638
H5	C2	H6	109.456		H7	C3	H8	109.119
H9	C4	H10	109.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability