All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-192.624364
Energy at 298.15K
HF Energy	-191.948121
Nuclear repulsion energy	128.285174

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=FULL/6-311G*

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	3134	2968	22.72
2	A1	3088	2925	1.98
3	A1	1589	1505	0.14
4	A1	1535	1454	5.82
5	A1	1415	1340	1.50
6	A1	1079	1022	5.10
7	A1	959	908	31.17
8	A1	818	774	4.02
9	A2	3142	2976	0.00
10	A2	1267	1200	0.00
11	A2	1195	1131	0.00
12	A2	860	815	0.00
13	B1	3204	3034	32.40
14	B1	3140	2974	72.73
15	B1	1223	1159	0.51
16	B1	1175	1112	2.92
17	B1	783	741	0.19
18	B1	54i	51i	3.02
19	B2	3080	2918	141.85
20	B2	1561	1478	1.03
21	B2	1342	1271	0.35
22	B2	1284	1216	16.06
23	B2	1073	1017	88.79
24	B2	981	929	5.86

Unscaled Zero Point Vibrational Energy (zpe) 19435.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 18407.4 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=FULL/6-311G*

A	B	C
0.40711	0.39143	0.22526

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.074
C2	0.000	0.000	-1.077
C3	0.000	1.031	0.063
C4	0.000	-1.031	0.063
H5	0.891	0.000	-1.704
H6	-0.891	0.000	-1.704
H7	0.893	1.659	0.131
H8	-0.893	1.659	0.131
H9	-0.893	-1.659	0.131
H10	0.893	-1.659	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1511	1.4436	1.4436	2.9176	2.9176	2.1070	2.1070	2.1070	2.1070
C2	2.1511		1.5371	1.5371	1.0898	1.0898	2.2379	2.2379	2.2379	2.2379
C3	1.4436	1.5371		2.0614	2.2317	2.2317	1.0941	1.0941	2.8348	2.8348
C4	1.4436	1.5371	2.0614		2.2317	2.2317	2.8348	2.8348	1.0941	1.0941
H5	2.9176	1.0898	2.2317	2.2317		1.7828	2.4735	3.0502	3.0502	2.4735
H6	2.9176	1.0898	2.2317	2.2317	1.7828		3.0502	2.4735	2.4735	3.0502
H7	2.1070	2.2379	1.0941	2.8348	2.4735	3.0502		1.7868	3.7681	3.3175
H8	2.1070	2.2379	1.0941	2.8348	3.0502	2.4735	1.7868		3.3175	3.7681
H9	2.1070	2.2379	2.8348	1.0941	3.0502	2.4735	3.7681	3.3175		1.7868
H10	2.1070	2.2379	2.8348	1.0941	2.4735	3.0502	3.3175	3.7681	1.7868

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.329		O1	C3	H7	111.506
O1	C3	H8	111.506		O1	C4	C2	92.329
O1	C4	H9	111.506		O1	C4	H10	111.506
C2	C3	H7	115.511		C2	C3	H8	115.511
C2	C4	H9	115.511		C2	C4	H10	115.511
C3	O1	C4	91.119		C3	C2	C4	84.222
C3	C2	H5	115.266		C3	C2	H6	115.266
C4	C2	H5	115.266		C4	C2	H6	115.266
H5	C2	H6	109.752		H7	C3	H8	109.479
H9	C4	H10	109.479

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-192.624398
Energy at 298.15K	-192.631688
HF Energy	-191.947820
Nuclear repulsion energy	128.398670

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=FULL/6-311G*

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'	3203	3034	33.01
2	A'	3144	2977	57.34
3	A'	3131	2966	25.37
4	A'	3083	2920	18.24
5	A'	1587	1503	0.18
6	A'	1532	1451	5.58
7	A'	1412	1337	1.39
8	A'	1228	1163	0.31
9	A'	1179	1116	3.48
10	A'	1080	1023	5.81
11	A'	956	906	29.43
12	A'	853	808	6.19
13	A'	744	704	0.77
14	A'	77	73	3.45
15	A"	3145	2978	11.72
16	A"	3076	2913	125.44
17	A"	1559	1476	0.89
18	A"	1341	1270	0.16
19	A"	1289	1221	11.62
20	A"	1255	1188	4.51
21	A"	1191	1128	0.67
22	A"	1067	1011	85.65
23	A"	980	928	3.82
24	A"	858	813	0.95

Unscaled Zero Point Vibrational Energy (zpe) 19483.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 18453.1 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 MP2=FULL/6-311G*

A	B	C
0.40754	0.39152	0.22667

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.166	-1.060	0.000
C2	-0.045	1.075	0.000
C3	-0.045	-0.067	1.027
C4	-0.045	-0.067	-1.027
H5	0.871	1.667	0.000
H6	-0.913	1.734	0.000
H7	0.764	-0.072	1.762
H8	-1.003	-0.214	1.536
H9	0.764	-0.072	-1.762
H10	-1.003	-0.214	-1.536

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1452	1.4437	1.4437	2.8163	2.9948	2.1070	2.1076	2.1070	2.1076
C2	2.1452		1.5363	1.5363	1.0901	1.0900	2.2529	2.2232	2.2529	2.2232
C3	1.4437	1.5363		2.0544	2.2137	2.2481	1.0931	1.0956	2.9043	2.7410
C4	1.4437	1.5363	2.0544		2.2137	2.2481	2.9043	2.7410	1.0931	1.0956
H5	2.8163	1.0901	2.2137	2.2137		1.7849	2.4779	3.0680	2.4779	3.0680
H6	2.9948	1.0900	2.2481	2.2481	1.7849		3.0300	2.4831	3.0300	2.4831
H7	2.1070	2.2529	1.0931	2.9043	2.4779	3.0300		1.7879	3.5243	3.7452
H8	2.1076	2.2232	1.0956	2.7410	3.0680	2.4831	1.7879		3.7452	3.0728
H9	2.1070	2.2529	2.9043	1.0931	2.4779	3.0300	3.5243	3.7452		1.7879
H10	2.1076	2.2232	2.7410	1.0956	3.0680	2.4831	3.7452	3.0728	1.7879

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.032		O1	C3	H7	111.571
O1	C3	H8	111.461		O1	C4	C2	92.032
O1	C4	H9	111.571		O1	C4	H10	111.461
C2	C3	H7	116.921		C2	C3	H8	114.243
C2	C4	H9	116.921		C2	C4	H10	114.243
C3	O1	C4	90.715		C3	C2	C4	83.919
C3	C2	H5	113.807		C3	C2	H6	116.720
C4	C2	H5	113.807		C4	C2	H6	116.720
H5	C2	H6	109.919		H7	C3	H8	109.554
H9	C4	H10	109.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability