All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-192.471337
Energy at 298.15K
HF Energy	-191.907473
Nuclear repulsion energy	127.969898

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 MP2/6-31G*

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	3153	2973	18.74
2	A1	3104	2927	1.54
3	A1	1611	1519	0.02
4	A1	1554	1465	2.44
5	A1	1418	1337	3.06
6	A1	1080	1018	3.21
7	A1	955	900	28.94
8	A1	809	763	4.30
9	A2	3155	2975	0.00
10	A2	1273	1200	0.00
11	A2	1190	1122	0.00
12	A2	868	819	0.00
13	B1	3218	3035	26.78
14	B1	3154	2975	72.98
15	B1	1229	1159	1.59
16	B1	1171	1104	1.60
17	B1	794	748	0.23
18	B1	92i	86i	3.35
19	B2	3097	2920	126.32
20	B2	1582	1491	4.25
21	B2	1343	1267	0.43
22	B2	1300	1226	10.75
23	B2	1070	1009	87.81
24	B2	988	932	8.59

Unscaled Zero Point Vibrational Energy (zpe) 19511.1 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 18398.9 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 MP2/6-31G*

A	B	C
0.40382	0.39112	0.22407

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.077
C2	0.000	0.000	-1.074
C3	0.000	1.035	0.060
C4	0.000	-1.035	0.060
H5	0.890	0.000	-1.706
H6	-0.890	0.000	-1.706
H7	0.892	1.667	0.129
H8	-0.892	1.667	0.129
H9	-0.892	-1.667	0.129
H10	0.892	-1.667	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1517	1.4515	1.4515	2.9222	2.9222	2.1159	2.1159	2.1159	2.1159
C2	2.1517		1.5359	1.5359	1.0914	1.0914	2.2414	2.2414	2.2414	2.2414
C3	1.4515	1.5359		2.0708	2.2324	2.2324	1.0958	1.0958	2.8472	2.8472
C4	1.4515	1.5359	2.0708		2.2324	2.2324	2.8472	2.8472	1.0958	1.0958
H5	2.9222	1.0914	2.2324	2.2324		1.7799	2.4792	3.0535	3.0535	2.4792
H6	2.9222	1.0914	2.2324	2.2324	1.7799		3.0535	2.4792	2.4792	3.0535
H7	2.1159	2.2414	1.0958	2.8472	2.4792	3.0535		1.7850	3.7826	3.3349
H8	2.1159	2.2414	1.0958	2.8472	3.0535	2.4792	1.7850		3.3349	3.7826
H9	2.1159	2.2414	2.8472	1.0958	3.0535	2.4792	3.7826	3.3349		1.7850
H10	2.1159	2.2414	2.8472	1.0958	2.4792	3.0535	3.3349	3.7826	1.7850

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.105		O1	C3	H7	111.572
O1	C3	H8	111.572		O1	C4	C2	92.105
O1	C4	H9	111.572		O1	C4	H10	111.572
C2	C3	H7	115.786		C2	C3	H8	115.786
C2	C4	H9	115.786		C2	C4	H10	115.786
C3	O1	C4	91.017		C3	C2	C4	84.773
C3	C2	H5	115.313		C3	C2	H6	115.313
C4	C2	H5	115.313		C4	C2	H6	115.313
H5	C2	H6	109.257		H7	C3	H8	109.072
H9	C4	H10	109.072

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-192.471552
Energy at 298.15K	-192.478928
HF Energy	-191.906819
Nuclear repulsion energy	128.209703

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 MP2/6-31G*

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'	3217	3034	27.96
2	A'	3163	2983	48.05
3	A'	3149	2970	21.00
4	A'	3095	2919	27.43
5	A'	1607	1516	0.19
6	A'	1552	1463	2.30
7	A'	1414	1334	2.68
8	A'	1238	1168	1.13
9	A'	1184	1117	2.85
10	A'	1083	1021	4.37
11	A'	952	898	23.53
12	A'	876	826	10.96
13	A'	725	683	1.17
14	A'	134	126	4.19
15	A"	3163	2983	18.97
16	A"	3088	2912	98.22
17	A"	1578	1488	3.59
18	A"	1344	1267	0.04
19	A"	1306	1232	8.95
20	A"	1259	1187	2.34
21	A"	1181	1114	0.76
22	A"	1054	994	81.31
23	A"	988	932	4.00
24	A"	866	817	2.16

Unscaled Zero Point Vibrational Energy (zpe) 19608.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 18490.9 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 MP2/6-31G*

A	B	C
0.40490	0.39106	0.22713

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.245	-1.047	0.000
C2	-0.066	1.070	0.000
C3	-0.066	-0.069	1.028
C4	-0.066	-0.069	-1.028
H5	0.861	1.646	0.000
H6	-0.921	1.750	0.000
H7	0.695	-0.049	1.813
H8	-1.049	-0.261	1.478
H9	0.695	-0.049	-1.813
H10	-1.049	-0.261	-1.478

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1396	1.4523	1.4523	2.7618	3.0301	2.1180	2.1157	2.1180	2.1157
C2	2.1396		1.5339	1.5339	1.0916	1.0919	2.2629	2.2186	2.2629	2.2186
C3	1.4523	1.5339		2.0551	2.2034	2.2570	1.0943	1.0977	2.9413	2.6983
C4	1.4523	1.5339	2.0551		2.2034	2.2570	2.9413	2.6983	1.0943	1.0977
H5	2.7618	1.0916	2.2034	2.2034		1.7848	2.4876	3.0770	2.4876	3.0770
H6	3.0301	1.0919	2.2570	2.2570	1.7848		3.0225	2.4994	3.0225	2.4994
H7	2.1180	2.2629	1.0943	2.9413	2.4876	3.0225		1.7880	3.6269	3.7309
H8	2.1157	2.2186	1.0977	2.6983	3.0770	2.4994	1.7880		3.7309	2.9565
H9	2.1180	2.2629	2.9413	1.0943	2.4876	3.0225	3.6269	3.7309		1.7880
H10	2.1157	2.2186	2.6983	1.0977	3.0770	2.4994	3.7309	2.9565	1.7880

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.488		O1	C3	H7	111.776
O1	C3	H8	111.372		O1	C4	C2	91.488
O1	C4	H9	111.776		O1	C4	H10	111.372
C2	C3	H7	117.890		C2	C3	H8	113.904
C2	C4	H9	117.890		C2	C4	H10	113.904
C3	O1	C4	90.065		C3	C2	C4	84.119
C3	C2	H5	113.043		C3	C2	H6	117.545
C4	C2	H5	113.043		C4	C2	H6	117.545
H5	C2	H6	109.659		H7	C3	H8	109.312
H9	C4	H10	109.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability