All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-192.549476
Energy at 298.15K
HF Energy	-191.921881
Nuclear repulsion energy	128.037962

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/6-31+G**

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	3173	2980	22.81
2	A1	3131	2941	0.41
3	A1	1594	1497	0.05
4	A1	1538	1445	3.25
5	A1	1407	1321	3.60
6	A1	1068	1003	3.53
7	A1	941	884	37.50
8	A1	803	755	4.65
9	A2	3190	2996	0.00
10	A2	1262	1185	0.00
11	A2	1178	1106	0.00
12	A2	860	808	0.00
13	B1	3245	3048	28.76
14	B1	3188	2994	55.22
15	B1	1219	1144	0.92
16	B1	1160	1090	2.36
17	B1	788	740	0.15
18	B1	112i	105i	5.13
19	B2	3125	2935	133.20
20	B2	1566	1471	2.60
21	B2	1340	1259	0.00
22	B2	1293	1214	10.69
23	B2	1054	990	85.81
24	B2	982	922	10.78

Unscaled Zero Point Vibrational Energy (zpe) 19496.8 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 18311.4 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/6-31+G**

A	B	C
0.40353	0.39196	0.22411

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.078
C2	0.000	0.000	-1.073
C3	0.000	1.038	0.058
C4	0.000	-1.038	0.058
H5	0.887	0.000	-1.700
H6	-0.887	0.000	-1.700
H7	0.890	1.662	0.131
H8	-0.890	1.662	0.131
H9	-0.890	-1.662	0.131
H10	0.890	-1.662	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1507	1.4554	1.4554	2.9160	2.9160	2.1101	2.1101	2.1101	2.1101
C2	2.1507		1.5346	1.5346	1.0864	1.0864	2.2371	2.2371	2.2371	2.2371
C3	1.4554	1.5346		2.0759	2.2256	2.2256	1.0899	1.0899	2.8441	2.8441
C4	1.4554	1.5346	2.0759		2.2256	2.2256	2.8441	2.8441	1.0899	1.0899
H5	2.9160	1.0864	2.2256	2.2256		1.7741	2.4729	3.0454	3.0454	2.4729
H6	2.9160	1.0864	2.2256	2.2256	1.7741		3.0454	2.4729	2.4729	3.0454
H7	2.1101	2.2371	1.0899	2.8441	2.4729	3.0454		1.7806	3.7714	3.3246
H8	2.1101	2.2371	1.0899	2.8441	3.0454	2.4729	1.7806		3.3246	3.7714
H9	2.1101	2.2371	2.8441	1.0899	3.0454	2.4729	3.7714	3.3246		1.7806
H10	2.1101	2.2371	2.8441	1.0899	2.4729	3.0454	3.3246	3.7714	1.7806

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.950		O1	C3	H7	111.186
O1	C3	H8	111.186		O1	C4	C2	91.950
O1	C4	H9	111.186		O1	C4	H10	111.186
C2	C3	H7	115.912		C2	C3	H8	115.912
C2	C4	H9	115.912		C2	C4	H10	115.912
C3	O1	C4	90.984		C3	C2	C4	85.116
C3	C2	H5	115.166		C3	C2	H6	115.166
C4	C2	H5	115.166		C4	C2	H6	115.166
H5	C2	H6	109.477		H7	C3	H8	109.548
H9	C4	H10	109.548

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-192.549901
Energy at 298.15K	-192.557309
HF Energy	-191.921063
Nuclear repulsion energy	128.347083

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/6-31+G**

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'	3244	3047	30.19
2	A'	3197	3003	34.27
3	A'	3169	2977	23.51
4	A'	3120	2930	30.31
5	A'	1591	1494	0.15
6	A'	1537	1444	2.97
7	A'	1402	1317	2.88
8	A'	1232	1157	0.44
9	A'	1177	1105	3.95
10	A'	1072	1007	5.33
11	A'	941	884	25.88
12	A'	876	823	17.55
13	A'	712	669	0.99
14	A'	157	147	5.70
15	A"	3198	3004	20.53
16	A"	3115	2926	100.35
17	A"	1562	1467	2.10
18	A"	1339	1258	0.18
19	A"	1301	1222	8.27
20	A"	1247	1171	2.84
21	A"	1169	1098	1.07
22	A"	1035	972	78.61
23	A"	982	922	4.39
24	A"	858	806	2.62

Unscaled Zero Point Vibrational Energy (zpe) 19616.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 18423.6 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=FULL/6-31+G**

A	B	C
0.40479	0.39204	0.22802

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.277	-1.038	0.000
C2	-0.075	1.067	0.000
C3	-0.075	-0.069	1.028
C4	-0.075	-0.069	-1.028
H5	0.852	1.635	0.000
H6	-0.925	1.745	0.000
H7	0.666	-0.043	1.824
H8	-1.061	-0.285	1.446
H9	0.666	-0.043	-1.824
H10	-1.061	-0.285	-1.446

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1347	1.4564	1.4564	2.7340	3.0315	2.1144	2.1088	2.1144	2.1088
C2	2.1347		1.5320	1.5320	1.0866	1.0869	2.2607	2.2117	2.2607	2.2117
C3	1.4564	1.5320		2.0561	2.1947	2.2511	1.0883	1.0922	2.9473	2.6719
C4	1.4564	1.5320	2.0561		2.1947	2.2511	2.9473	2.6719	1.0883	1.0922
H5	2.7340	1.0866	2.1947	2.1947		1.7800	2.4855	3.0715	2.4855	3.0715
H6	3.0315	1.0869	2.2511	2.2511	1.7800		3.0094	2.4961	3.0094	2.4961
H7	2.1144	2.2607	1.0883	2.9473	2.4855	3.0094		1.7843	3.6489	3.7062
H8	2.1088	2.2117	1.0922	2.6719	3.0715	2.4961	1.7843		3.7062	2.8920
H9	2.1144	2.2607	2.9473	1.0883	2.4855	3.0094	3.6489	3.7062		1.7843
H10	2.1088	2.2117	2.6719	1.0922	3.0715	2.4961	3.7062	2.8920	1.7843

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.143		O1	C3	H7	111.564
O1	C3	H8	110.866		O1	C4	C2	91.143
O1	C4	H9	111.564		O1	C4	H10	110.866
C2	C3	H7	118.269		C2	C3	H8	113.821
C2	C4	H9	118.269		C2	C4	H10	113.821
C3	O1	C4	89.801		C3	C2	C4	84.296
C3	C2	H5	112.777		C3	C2	H6	117.529
C4	C2	H5	112.777		C4	C2	H6	117.529
H5	C2	H6	109.956		H7	C3	H8	109.831
H9	C4	H10	109.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability