All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-192.578720
Energy at 298.15K
HF Energy	-191.922579
Nuclear repulsion energy	128.260830

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 MP3=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	3181	2964	23.97
2	A1	3143	2928	1.21
3	A1	1606	1496	0.07
4	A1	1550	1444	2.76
5	A1	1427	1329	5.43
6	A1	1082	1008	8.03
7	A1	970	903	32.47
8	A1	832	775	4.10
9	A2	3192	2974	0.00
10	A2	1264	1178	0.00
11	A2	1190	1109	0.00
12	A2	862	803	0.00
13	B1	3244	3022	37.04
14	B1	3191	2972	58.88
15	B1	1229	1145	0.54
16	B1	1179	1098	3.87
17	B1	789	735	0.06
18	B1	76i	71i	5.24
19	B2	3136	2922	133.18
20	B2	1578	1470	2.80
21	B2	1354	1261	0.02
22	B2	1302	1213	9.15
23	B2	1091	1016	93.76
24	B2	978	911	4.17

Unscaled Zero Point Vibrational Energy (zpe) 19645.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 18301.9 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 MP3=FULL/6-31+G**

A	B	C
0.40397	0.39389	0.22481

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.070
C2	0.000	0.000	-1.074
C3	0.000	1.037	0.063
C4	0.000	-1.037	0.063
H5	0.886	0.000	-1.701
H6	-0.886	0.000	-1.701
H7	0.889	1.662	0.134
H8	-0.889	1.662	0.134
H9	-0.889	-1.662	0.134
H10	0.889	-1.662	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1445	1.4461	1.4461	2.9096	2.9096	2.1042	2.1042	2.1042	2.1042
C2	2.1445		1.5391	1.5391	1.0856	1.0856	2.2391	2.2391	2.2391	2.2391
C3	1.4461	1.5391		2.0747	2.2299	2.2299	1.0889	1.0889	2.8428	2.8428
C4	1.4461	1.5391	2.0747		2.2299	2.2299	2.8428	2.8428	1.0889	1.0889
H5	2.9096	1.0856	2.2299	2.2299		1.7728	2.4762	3.0469	3.0469	2.4762
H6	2.9096	1.0856	2.2299	2.2299	1.7728		3.0469	2.4762	2.4762	3.0469
H7	2.1042	2.2391	1.0889	2.8428	2.4762	3.0469		1.7782	3.7695	3.3237
H8	2.1042	2.2391	1.0889	2.8428	3.0469	2.4762	1.7782		3.3237	3.7695
H9	2.1042	2.2391	2.8428	1.0889	3.0469	2.4762	3.7695	3.3237		1.7782
H10	2.1042	2.2391	2.8428	1.0889	2.4762	3.0469	3.3237	3.7695	1.7782

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.787		O1	C3	H7	111.435
O1	C3	H8	111.435		O1	C4	C2	91.787
O1	C4	H9	111.435		O1	C4	H10	111.435
C2	C3	H7	115.807		C2	C3	H8	115.807
C2	C4	H9	115.807		C2	C4	H10	115.807
C3	O1	C4	91.672		C3	C2	C4	84.754
C3	C2	H5	115.246		C3	C2	H6	115.246
C4	C2	H5	115.246		C4	C2	H6	115.246
H5	C2	H6	109.471		H7	C3	H8	109.473
H9	C4	H10	109.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-192.578809
Energy at 298.15K	-192.586168
HF Energy	-191.922299
Nuclear repulsion energy	128.405315

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 MP3=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	3022	37.36
2	A'	3197	2978	44.13
3	A'	3179	2961	24.34
4	A'	3137	2923	20.03
5	A'	1605	1495	0.10
6	A'	1549	1443	2.63
7	A'	1425	1328	5.07
8	A'	1236	1151	0.30
9	A'	1188	1107	4.96
10	A'	1084	1010	8.78
11	A'	966	900	29.59
12	A'	875	815	7.48
13	A'	746	695	0.54
14	A'	107	99	5.54
15	A"	3197	2978	14.45
16	A"	3131	2917	113.04
17	A"	1576	1468	2.56
18	A"	1354	1261	0.08
19	A"	1306	1217	7.91
20	A"	1257	1171	1.63
21	A"	1186	1105	0.56
22	A"	1082	1008	88.95
23	A"	978	911	2.52
24	A"	860	801	0.88

Unscaled Zero Point Vibrational Energy (zpe) 19731.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 18381.9 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 MP3=FULL/6-31+G**

A	B	C
0.40456	0.39393	0.22663

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.189	-1.052	0.000
C2	-0.051	1.072	0.000
C3	-0.051	-0.068	1.033
C4	-0.051	-0.068	-1.033
H5	0.863	1.659	0.000
H6	-0.911	1.734	0.000
H7	0.741	-0.066	1.779
H8	-1.012	-0.234	1.520
H9	0.741	-0.066	-1.779
H10	-1.012	-0.234	-1.520

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1370	1.4465	1.4465	2.7927	2.9951	2.1070	2.1028	2.1070	2.1028
C2	2.1370		1.5379	1.5379	1.0859	1.0856	2.2550	2.2224	2.2550	2.2224
C3	1.4465	1.5379		2.0655	2.2094	2.2479	1.0877	1.0904	2.9207	2.7327
C4	1.4465	1.5379	2.0655		2.2094	2.2479	2.9207	2.7327	1.0877	1.0904
H5	2.7927	1.0859	2.2094	2.2094		1.7756	2.4805	3.0671	2.4805	3.0671
H6	2.9951	1.0856	2.2479	2.2479	1.7756		3.0221	2.4887	3.0221	2.4887
H7	2.1070	2.2550	1.0877	2.9207	2.4805	3.0221		1.7798	3.5573	3.7392
H8	2.1028	2.2224	1.0904	2.7327	3.0671	2.4887	1.7798		3.7392	3.0400
H9	2.1070	2.2550	2.9207	1.0877	2.4805	3.0221	3.5573	3.7392		1.7798
H10	2.1028	2.2224	2.7327	1.0904	3.0671	2.4887	3.7392	3.0400	1.7798

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.410		O1	C3	H7	111.711
O1	C3	H8	111.200		O1	C4	C2	91.410
O1	C4	H9	111.711		O1	C4	H10	111.200
C2	C3	H7	117.348		C2	C3	H8	114.391
C2	C4	H9	117.348		C2	C4	H10	114.391
C3	O1	C4	91.118		C3	C2	C4	84.369
C3	C2	H5	113.598		C3	C2	H6	116.875
C4	C2	H5	113.598		C4	C2	H6	116.875
H5	C2	H6	109.706		H7	C3	H8	109.596
H9	C4	H10	109.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability