All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-192.522513
Energy at 298.15K
HF Energy	-191.920680
Nuclear repulsion energy	127.692071

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 MP2/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	3136	2987	20.54
2	A1	3078	2932	2.36
3	A1	1547	1474	0.03
4	A1	1484	1413	3.27
5	A1	1391	1325	3.93
6	A1	1072	1021	5.01
7	A1	954	908	27.49
8	A1	818	780	3.92
9	A2	3131	2983	0.00
10	A2	1239	1180	0.00
11	A2	1176	1120	0.00
12	A2	839	799	0.00
13	B1	3209	3056	25.01
14	B1	3130	2982	82.46
15	B1	1196	1140	0.43
16	B1	1151	1096	2.95
17	B1	764	728	0.16
18	B1	68i	65i	2.41
19	B2	3070	2924	146.78
20	B2	1517	1445	3.72
21	B2	1317	1255	0.07
22	B2	1263	1203	5.93
23	B2	1071	1020	91.34
24	B2	970	924	7.52

Unscaled Zero Point Vibrational Energy (zpe) 19227.6 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 18314.3 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 MP2/cc-pVDZ

A	B	C
0.40228	0.38919	0.22341

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

Geometric Data calculated at MP2/cc-pVDZ

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	-1.080
C3	0.000	1.035	0.065
C4	0.000	-1.035	0.065
H5	0.898	0.000	-1.714
H6	-0.898	0.000	-1.714
H7	0.899	1.675	0.130
H8	-0.899	1.675	0.130
H9	-0.899	-1.675	0.130
H10	0.899	-1.675	0.130

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1551	1.4461	1.4461	2.9300	2.9300	2.1228	2.1228	2.1228	2.1228
C2	2.1551		1.5438	1.5438	1.0995	1.0995	2.2529	2.2529	2.2529	2.2529
C3	1.4461	1.5438		2.0702	2.2458	2.2458	1.1049	1.1049	2.8557	2.8557
C4	1.4461	1.5438	2.0702		2.2458	2.2458	2.8557	2.8557	1.1049	1.1049
H5	2.9300	1.0995	2.2458	2.2458		1.7970	2.4905	3.0712	3.0712	2.4905
H6	2.9300	1.0995	2.2458	2.2458	1.7970		3.0712	2.4905	2.4905	3.0712
H7	2.1228	2.2529	1.1049	2.8557	2.4905	3.0712		1.7972	3.8013	3.3496
H8	2.1228	2.2529	1.1049	2.8557	3.0712	2.4905	1.7972		3.3496	3.8013
H9	2.1228	2.2529	2.8557	1.1049	3.0712	2.4905	3.8013	3.3496		1.7972
H10	2.1228	2.2529	2.8557	1.1049	2.4905	3.0712	3.3496	3.8013	1.7972

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.184		O1	C3	H7	111.951
O1	C3	H8	111.951		O1	C4	C2	92.184
O1	C4	H9	111.951		O1	C4	H10	111.951
C2	C3	H7	115.553		C2	C3	H8	115.553
C2	C4	H9	115.553		C2	C4	H10	115.553
C3	O1	C4	91.419		C3	C2	C4	84.212
C3	C2	H5	115.315		C3	C2	H6	115.315
C4	C2	H5	115.315		C4	C2	H6	115.315
H5	C2	H6	109.611		H7	C3	H8	108.835
H9	C4	H10	108.835

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-192.522591
Energy at 298.15K	-192.529889
HF Energy	-191.920275
Nuclear repulsion energy	127.840347

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 MP2/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'	3208	3056	26.01
2	A'	3140	2991	49.98
3	A'	3131	2983	32.13
4	A'	3071	2925	27.01
5	A'	1545	1472	0.13
6	A'	1483	1412	3.08
7	A'	1388	1322	3.67
8	A'	1204	1146	0.17
9	A'	1157	1102	3.93
10	A'	1073	1022	5.91
11	A'	949	904	25.25
12	A'	857	816	7.09
13	A'	722	688	0.53
14	A'	96	92	2.91
15	A"	3138	2989	16.93
16	A"	3063	2918	122.24
17	A"	1514	1442	3.33
18	A"	1316	1254	0.01
19	A"	1268	1208	4.59
20	A"	1228	1170	1.87
21	A"	1169	1114	0.46
22	A"	1060	1010	86.74
23	A"	969	923	4.90
24	A"	838	798	1.06

Unscaled Zero Point Vibrational Energy (zpe) 19294.0 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 18377.6 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 MP2/cc-pVDZ

A	B	C
0.40295	0.38912	0.22533

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.195	-1.056	0.000
C2	-0.053	1.078	0.000
C3	-0.053	-0.071	1.030
C4	-0.053	-0.071	-1.030
H5	0.878	1.664	0.000
H6	-0.920	1.753	0.000
H7	0.742	-0.062	1.796
H8	-1.029	-0.231	1.526
H9	0.742	-0.062	-1.796
H10	-1.029	-0.231	-1.526

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1475	1.4466	1.4466	2.8039	3.0222	2.1238	2.1228	2.1238	2.1228
C2	2.1475		1.5427	1.5427	1.0998	1.0996	2.2702	2.2349	2.2702	2.2349
C3	1.4466	1.5427		2.0604	2.2218	2.2674	1.1034	1.1066	2.9354	2.7409
C4	1.4466	1.5427	2.0604		2.2218	2.2674	2.9354	2.7409	1.1034	1.1066
H5	2.8039	1.0998	2.2218	2.2218		1.8002	2.4942	3.0913	2.4942	3.0913
H6	3.0222	1.0996	2.2674	2.2674	1.8002		3.0466	2.5057	3.0466	2.5057
H7	2.1238	2.2702	1.1034	2.9354	2.4942	3.0466		1.7994	3.5911	3.7679
H8	2.1228	2.2349	1.1066	2.7409	3.0913	2.5057	1.7994		3.7679	3.0518
H9	2.1238	2.2702	2.9354	1.1034	2.4942	3.0466	3.5911	3.7679		1.7994
H10	2.1228	2.2349	2.7409	1.1066	3.0913	2.5057	3.7679	3.0518	1.7994

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.788		O1	C3	H7	112.089
O1	C3	H8	111.801		O1	C4	C2	91.788
O1	C4	H9	112.089		O1	C4	H10	111.801
C2	C3	H7	117.207		C2	C3	H8	114.027
C2	C4	H9	117.207		C2	C4	H10	114.027
C3	O1	C4	90.820		C3	C2	C4	83.791
C3	C2	H5	113.384		C3	C2	H6	117.215
C4	C2	H5	113.384		C4	C2	H6	117.215
H5	C2	H6	109.870		H7	C3	H8	109.018
H9	C4	H10	109.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability