All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-192.566383
Energy at 298.15K	-192.573568
HF Energy	-191.920529
Nuclear repulsion energy	127.562881

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/cc-pVDZ

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	3109	2983	23.76
2	A1	3057	2933	3.35
3	A1	1550	1487	0.00
4	A1	1489	1429	2.65
5	A1	1397	1341	5.89
6	A1	1069	1026	7.25
7	A1	955	916	26.44
8	A1	834	800	3.87
9	A2	3098	2972	0.00
10	A2	1235	1185	0.00
11	A2	1175	1127	0.00
12	A2	840	805	0.00
13	B1	3170	3041	34.73
14	B1	3097	2971	89.05
15	B1	1198	1149	0.46
16	B1	1157	1110	3.51
17	B1	763	732	0.03
18	B1	30	28	2.51
19	B2	3047	2923	152.36
20	B2	1520	1458	4.81
21	B2	1321	1267	0.09
22	B2	1271	1220	4.47
23	B2	1073	1029	95.86
24	B2	962	923	5.69

Unscaled Zero Point Vibrational Energy (zpe) 19207.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18428.1 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/cc-pVDZ

A	B	C
0.40007	0.38964	0.22297

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.072
C2	0.000	0.000	-1.081
C3	0.000	1.038	0.067
C4	0.000	-1.038	0.067
H5	0.900	0.000	-1.716
H6	-0.900	0.000	-1.716
H7	0.900	1.679	0.133
H8	-0.900	1.679	0.133
H9	-0.900	-1.679	0.133
H10	0.900	-1.679	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1525	1.4447	1.4447	2.9299	2.9299	2.1239	2.1239	2.1239	2.1239
C2	2.1525		1.5479	1.5479	1.1017	1.1017	2.2586	2.2586	2.2586	2.2586
C3	1.4447	1.5479		2.0767	2.2516	2.2516	1.1068	1.1068	2.8632	2.8632
C4	1.4447	1.5479	2.0767		2.2516	2.2516	2.8632	2.8632	1.1068	1.1068
H5	2.9299	1.1017	2.2516	2.2516		1.7994	2.4976	3.0786	3.0786	2.4976
H6	2.9299	1.1017	2.2516	2.2516	1.7994		3.0786	2.4976	2.4976	3.0786
H7	2.1239	2.2586	1.1068	2.8632	2.4976	3.0786		1.8005	3.8099	3.3576
H8	2.1239	2.2586	1.1068	2.8632	3.0786	2.4976	1.8005		3.3576	3.8099
H9	2.1239	2.2586	2.8632	1.1068	3.0786	2.4976	3.8099	3.3576		1.8005
H10	2.1239	2.2586	2.8632	1.1068	2.4976	3.0786	3.3576	3.8099	1.8005

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.921		O1	C3	H7	112.013
O1	C3	H8	112.013		O1	C4	C2	91.921
O1	C4	H9	112.013		O1	C4	H10	112.013
C2	C3	H7	115.595		C2	C3	H8	115.595
C2	C4	H9	115.595		C2	C4	H10	115.595
C3	O1	C4	91.898		C3	C2	C4	84.260
C3	C2	H5	115.343		C3	C2	H6	115.343
C4	C2	H5	115.343		C4	C2	H6	115.343
H5	C2	H6	109.499		H7	C3	H8	108.862
H9	C4	H10	108.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-192.566382
Energy at 298.15K	-192.573562
HF Energy	-191.920544
Nuclear repulsion energy	127.571404

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/cc-pVDZ

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'	3170	3041	34.87
2	A'	3109	2983	23.76
3	A'	3097	2972	88.90
4	A'	3057	2933	3.37
5	A'	1550	1487	0.00
6	A'	1489	1429	2.65
7	A'	1397	1341	5.89
8	A'	1198	1149	0.45
9	A'	1157	1110	3.53
10	A'	1070	1026	7.26
11	A'	955	916	26.42
12	A'	834	800	3.88
13	A'	763	732	0.03
14	A'	26	25	2.50
15	A"	3098	2973	0.00
16	A"	3047	2924	152.38
17	A"	1520	1458	4.80
18	A"	1321	1267	0.09
19	A"	1272	1220	4.46
20	A"	1235	1185	0.00
21	A"	1175	1127	0.00
22	A"	1073	1030	95.91
23	A"	962	923	5.69
24	A"	840	805	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19207.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18427.7 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/cc-pVDZ

A	B	C
0.40015	0.38967	0.22301

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.072	0.000
C2	0.000	1.080	0.000
C3	0.000	-0.067	1.038
C4	0.000	-0.067	-1.038
H5	0.900	1.716	0.000
H6	-0.900	1.717	0.000
H7	0.900	-0.134	1.678
H8	-0.900	-0.133	1.679
H9	0.900	-0.134	-1.678
H10	-0.900	-0.133	-1.679

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1523	1.4446	1.4446	2.9299	2.9298	2.1235	2.1236	2.1235	2.1236
C2	2.1523		1.5478	1.5478	1.1017	1.1018	2.2587	2.2583	2.2587	2.2583
C3	1.4446	1.5478		2.0765	2.2515	2.2516	1.1068	1.1067	2.8628	2.8629
C4	1.4446	1.5478	2.0765		2.2515	2.2516	2.8628	2.8629	1.1068	1.1067
H5	2.9299	1.1017	2.2515	2.2515		1.7993	2.4979	3.0784	2.4979	3.0784
H6	2.9298	1.1018	2.2516	2.2516	1.7993		3.0790	2.4974	3.0790	2.4974
H7	2.1235	2.2587	1.1068	2.8628	2.4979	3.0790		1.8007	3.3570	3.8095
H8	2.1236	2.2583	1.1067	2.8629	3.0784	2.4974	1.8007		3.8095	3.3572
H9	2.1235	2.2587	2.8628	1.1068	2.4979	3.0790	3.3570	3.8095		1.8007
H10	2.1236	2.2583	2.8629	1.1067	3.0784	2.4974	3.8095	3.3572	1.8007

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.924		O1	C3	H7	111.987
O1	C3	H8	112.004		O1	C4	C2	91.924
O1	C4	H9	111.987		O1	C4	H10	112.004
C2	C3	H7	115.618		C2	C3	H8	115.585
C2	C4	H9	115.618		C2	C4	H10	115.585
C3	O1	C4	91.895		C3	C2	C4	84.258
C3	C2	H5	115.347		C3	C2	H6	115.348
C4	C2	H5	115.347		C4	C2	H6	115.348
H5	C2	H6	109.485		H7	C3	H8	108.877
H9	C4	H10	108.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability