All results from a given calculation for C₃H₆O (Oxetane)

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

	hartrees
Energy at 0K	-192.537345
Energy at 298.15K
HF Energy	-191.917546
Nuclear repulsion energy	128.292218

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/6-31G**

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	3182	2973	19.80
2	A1	3127	2922	1.39
3	A1	1609	1504	0.00
4	A1	1550	1448	1.77
5	A1	1424	1331	4.54
6	A1	1081	1010	3.56
7	A1	957	894	27.30
8	A1	812	759	4.08
9	A2	3182	2973	0.00
10	A2	1276	1192	0.00
11	A2	1193	1115	0.00
12	A2	867	810	0.00
13	B1	3253	3040	26.02
14	B1	3182	2973	77.56
15	B1	1230	1149	1.28
16	B1	1172	1095	2.16
17	B1	788	736	0.08
18	B1	92i	86i	3.17
19	B2	3119	2915	133.92
20	B2	1580	1477	5.90
21	B2	1348	1259	0.50
22	B2	1302	1217	8.67
23	B2	1073	1003	87.46
24	B2	988	924	8.63

Unscaled Zero Point Vibrational Energy (zpe) 19601.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18316.0 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/6-31G**

A	B	C
0.40569	0.39307	0.22503

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.076
C2	0.000	0.000	-1.072
C3	0.000	1.034	0.060
C4	0.000	-1.034	0.060
H5	0.886	0.000	-1.699
H6	-0.886	0.000	-1.699
H7	0.888	1.663	0.126
H8	-0.888	1.663	0.126
H9	-0.888	-1.663	0.126
H10	0.888	-1.663	0.126

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1475	1.4488	1.4488	2.9130	2.9130	2.1112	2.1112	2.1112	2.1112
C2	2.1475		1.5331	1.5331	1.0858	1.0858	2.2338	2.2338	2.2338	2.2338
C3	1.4488	1.5331		2.0671	2.2249	2.2249	1.0907	1.0907	2.8401	2.8401
C4	1.4488	1.5331	2.0671		2.2249	2.2249	2.8401	2.8401	1.0907	1.0907
H5	2.9130	1.0858	2.2249	2.2249		1.7724	2.4694	3.0408	3.0408	2.4694
H6	2.9130	1.0858	2.2249	2.2249	1.7724		3.0408	2.4694	2.4694	3.0408
H7	2.1112	2.2338	1.0907	2.8401	2.4694	3.0408		1.7763	3.7711	3.3265
H8	2.1112	2.2338	1.0907	2.8401	3.0408	2.4694	1.7763		3.3265	3.7711
H9	2.1112	2.2338	2.8401	1.0907	3.0408	2.4694	3.7711	3.3265		1.7763
H10	2.1112	2.2338	2.8401	1.0907	2.4694	3.0408	3.3265	3.7711	1.7763

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.098		O1	C3	H7	111.701
O1	C3	H8	111.701		O1	C4	C2	92.098
O1	C4	H9	111.701		O1	C4	H10	111.701
C2	C3	H7	115.696		C2	C3	H8	115.696
C2	C4	H9	115.696		C2	C4	H10	115.696
C3	O1	C4	91.024		C3	C2	C4	84.780
C3	C2	H5	115.263		C3	C2	H6	115.263
C4	C2	H5	115.263		C4	C2	H6	115.263
H5	C2	H6	109.403		H7	C3	H8	109.036
H9	C4	H10	109.036

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-192.537566
Energy at 298.15K	-192.544953
HF Energy	-191.916881
Nuclear repulsion energy	128.538515

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/6-31G**

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'	3252	3038	27.47
2	A'	3191	2982	51.44
3	A'	3178	2969	22.72
4	A'	3119	2914	28.07
5	A'	1606	1501	0.14
6	A'	1549	1447	1.63
7	A'	1420	1327	4.01
8	A'	1241	1159	0.81
9	A'	1184	1106	3.54
10	A'	1084	1013	4.69
11	A'	954	892	22.33
12	A'	877	819	10.40
13	A'	722	675	0.90
14	A'	133	125	3.97
15	A"	3190	2981	19.15
16	A"	3111	2907	104.92
17	A"	1577	1473	5.16
18	A"	1349	1260	0.09
19	A"	1309	1224	7.37
20	A"	1263	1180	1.86
21	A"	1185	1107	0.63
22	A"	1057	988	80.82
23	A"	988	924	4.24
24	A"	865	808	1.99

Unscaled Zero Point Vibrational Energy (zpe) 19701.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18409.1 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/6-31G**

A	B	C
0.40680	0.39304	0.22815

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.247	-1.044	0.000
C2	-0.067	1.068	0.000
C3	-0.067	-0.069	1.026
C4	-0.067	-0.069	-1.026
H5	0.858	1.638	0.000
H6	-0.916	1.745	0.000
H7	0.688	-0.046	1.810
H8	-1.046	-0.259	1.472
H9	0.688	-0.046	-1.810
H10	-1.046	-0.259	-1.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1352	1.4498	1.4498	2.7509	3.0218	2.1139	2.1104	2.1139	2.1104
C2	2.1352		1.5309	1.5309	1.0861	1.0862	2.2555	2.2104	2.2555	2.2104
C3	1.4498	1.5309		2.0512	2.1952	2.2500	1.0891	1.0927	2.9347	2.6894
C4	1.4498	1.5309	2.0512		2.1952	2.2500	2.9347	2.6894	1.0891	1.0927
H5	2.7509	1.0861	2.1952	2.1952		1.7771	2.4779	3.0640	2.4779	3.0640
H6	3.0218	1.0862	2.2500	2.2500	1.7771		3.0096	2.4899	3.0096	2.4899
H7	2.1139	2.2555	1.0891	2.9347	2.4779	3.0096		1.7795	3.6204	3.7183
H8	2.1104	2.2104	1.0927	2.6894	3.0640	2.4899	1.7795		3.7183	2.9441
H9	2.1139	2.2555	2.9347	1.0891	2.4779	3.0096	3.6204	3.7183		1.7795
H10	2.1104	2.2104	2.6894	1.0927	3.0640	2.4899	3.7183	2.9441	1.7795

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.469		O1	C3	H7	111.961
O1	C3	H8	111.436		O1	C4	C2	91.469
O1	C4	H9	111.961		O1	C4	H10	111.436
C2	C3	H7	117.844		C2	C3	H8	113.762
C2	C4	H9	117.844		C2	C4	H10	113.762
C3	O1	C4	90.055		C3	C2	C4	84.127
C3	C2	H5	112.929		C3	C2	H6	117.568
C4	C2	H5	112.929		C4	C2	H6	117.568
H5	C2	H6	109.783		H7	C3	H8	109.297
H9	C4	H10	109.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability