All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-192.595418
Energy at 298.15K
HF Energy	-191.957484
Nuclear repulsion energy	128.158855

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 MP2/6-311G**

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	3132	2976	21.38
2	A1	3084	2930	1.89
3	A1	1572	1494	0.05
4	A1	1513	1437	4.27
5	A1	1414	1344	2.24
6	A1	1075	1022	5.15
7	A1	957	909	29.15
8	A1	817	776	3.80
9	A2	3136	2980	0.00
10	A2	1257	1195	0.00
11	A2	1192	1132	0.00
12	A2	857	814	0.00
13	B1	3203	3044	29.38
14	B1	3134	2978	72.46
15	B1	1217	1157	0.19
16	B1	1174	1116	3.62
17	B1	784	745	0.02
18	B1	46i	44i	2.88
19	B2	3076	2922	138.74
20	B2	1543	1466	2.36
21	B2	1344	1277	0.27
22	B2	1277	1214	11.73
23	B2	1071	1018	87.51
24	B2	977	928	6.29

Unscaled Zero Point Vibrational Energy (zpe) 19380.1 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 18415.0 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 MP2/6-311G**

A	B	C
0.40626	0.39059	0.22479

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.075
C2	0.000	0.000	-1.079
C3	0.000	1.032	0.064
C4	0.000	-1.032	0.064
H5	0.893	0.000	-1.704
H6	-0.893	0.000	-1.704
H7	0.894	1.660	0.129
H8	-0.894	1.660	0.129
H9	-0.894	-1.660	0.129
H10	0.894	-1.660	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1539	1.4446	1.4446	2.9191	2.9191	2.1095	2.1095	2.1095	2.1095
C2	2.1539		1.5397	1.5397	1.0903	1.0903	2.2393	2.2393	2.2393	2.2393
C3	1.4446	1.5397		2.0637	2.2335	2.2335	1.0946	1.0946	2.8373	2.8373
C4	1.4446	1.5397	2.0637		2.2335	2.2335	2.8373	2.8373	1.0946	1.0946
H5	2.9191	1.0903	2.2335	2.2335		1.7866	2.4731	3.0514	3.0514	2.4731
H6	2.9191	1.0903	2.2335	2.2335	1.7866		3.0514	2.4731	2.4731	3.0514
H7	2.1095	2.2393	1.0946	2.8373	2.4731	3.0514		1.7881	3.7711	3.3202
H8	2.1095	2.2393	1.0946	2.8373	3.0514	2.4731	1.7881		3.3202	3.7711
H9	2.1095	2.2393	2.8373	1.0946	3.0514	2.4731	3.7711	3.3202		1.7881
H10	2.1095	2.2393	2.8373	1.0946	2.4731	3.0514	3.3202	3.7711	1.7881

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.337		O1	C3	H7	111.608
O1	C3	H8	111.608		O1	C4	C2	92.337
O1	C4	H9	111.608		O1	C4	H10	111.608
C2	C3	H7	115.392		C2	C3	H8	115.392
C2	C4	H9	115.392		C2	C4	H10	115.392
C3	O1	C4	91.167		C3	C2	C4	84.158
C3	C2	H5	115.186		C3	C2	H6	115.186
C4	C2	H5	115.186		C4	C2	H6	115.186
H5	C2	H6	110.031		H7	C3	H8	109.521
H9	C4	H10	109.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-192.595440
Energy at 298.15K	-192.602714
HF Energy	-191.957222
Nuclear repulsion energy	128.258094

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 MP2/6-311G**

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'	3202	3043	30.14
2	A'	3138	2982	56.68
3	A'	3129	2973	25.78
4	A'	3079	2926	16.31
5	A'	1570	1492	0.08
6	A'	1511	1436	4.03
7	A'	1411	1341	2.15
8	A'	1222	1161	0.07
9	A'	1177	1118	4.12
10	A'	1076	1023	5.79
11	A'	955	907	27.61
12	A'	850	807	5.57
13	A'	747	710	0.56
14	A'	66	63	3.16
15	A"	3139	2982	10.50
16	A"	3071	2918	124.39
17	A"	1541	1464	2.18
18	A"	1342	1276	0.14
19	A"	1282	1218	8.85
20	A"	1247	1185	2.94
21	A"	1189	1129	0.49
22	A"	1065	1012	85.08
23	A"	976	928	4.52
24	A"	855	812	0.74

Unscaled Zero Point Vibrational Energy (zpe) 19420.0 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 18452.9 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 MP2/6-311G**

A	B	C
0.40667	0.39065	0.22601

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.154	-1.063	0.000
C2	-0.042	1.077	0.000
C3	-0.042	-0.067	1.029
C4	-0.042	-0.067	-1.029
H5	0.875	1.669	0.000
H6	-0.913	1.733	0.000
H7	0.775	-0.073	1.756
H8	-0.997	-0.206	1.547
H9	0.775	-0.073	-1.756
H10	-0.997	-0.206	-1.547

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1488	1.4446	1.4446	2.8250	2.9925	2.1094	2.1100	2.1094	2.1100
C2	2.1488		1.5391	1.5391	1.0906	1.0904	2.2528	2.2259	2.2528	2.2259
C3	1.4446	1.5391		2.0575	2.2164	2.2494	1.0936	1.0960	2.9024	2.7510
C4	1.4446	1.5391	2.0575		2.2164	2.2494	2.9024	2.7510	1.0936	1.0960
H5	2.8250	1.0906	2.2164	2.2164		1.7883	2.4758	3.0682	2.4758	3.0682
H6	2.9925	1.0904	2.2494	2.2494	1.7883		3.0324	2.4826	3.0324	2.4826
H7	2.1094	2.2528	1.0936	2.9024	2.4758	3.0324		1.7892	3.5128	3.7512
H8	2.1100	2.2259	1.0960	2.7510	3.0682	2.4826	1.7892		3.7512	3.0945
H9	2.1094	2.2528	2.9024	1.0936	2.4758	3.0324	3.5128	3.7512		1.7892
H10	2.1100	2.2259	2.7510	1.0960	3.0682	2.4826	3.7512	3.0945	1.7892

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.084		O1	C3	H7	111.667
O1	C3	H8	111.566		O1	C4	C2	92.084
O1	C4	H9	111.667		O1	C4	H10	111.566
C2	C3	H7	116.654		C2	C3	H8	114.234
C2	C4	H9	116.654		C2	C4	H10	114.234
C3	O1	C4	90.816		C3	C2	C4	83.892
C3	C2	H5	113.796		C3	C2	H6	116.582
C4	C2	H5	113.796		C4	C2	H6	116.582
H5	C2	H6	110.161		H7	C3	H8	109.600
H9	C4	H10	109.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability