All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-36.139414
Energy at 298.15K
HF Energy	-35.604314
Nuclear repulsion energy	71.154786

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/CEP-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	3140	2981	29.63
2	A1	3096	2939	0.74
3	A1	1573	1494	0.18
4	A1	1524	1446	4.41
5	A1	1399	1328	3.15
6	A1	1060	1006	2.54
7	A1	938	891	41.37
8	A1	798	758	3.70
9	A2	3163	3003	0.00
10	A2	1258	1194	0.00
11	A2	1168	1109	0.00
12	A2	851	808	0.00
13	B1	3224	3061	44.43
14	B1	3160	3000	84.42
15	B1	1203	1143	1.43
16	B1	1146	1088	1.86
17	B1	779	740	1.26
18	B1	36i	34i	6.02
19	B2	3090	2933	168.49
20	B2	1544	1466	1.99
21	B2	1326	1258	0.07
22	B2	1273	1209	11.90
23	B2	1055	1001	84.49
24	B2	977	928	6.78

Unscaled Zero Point Vibrational Energy (zpe) 19354.2 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18374.9 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/CEP-31G*

A	B	C
0.39567	0.38249	0.21953

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.087
C2	0.000	0.000	-1.090
C3	0.000	1.047	0.062
C4	0.000	-1.047	0.062
H5	0.903	0.000	-1.720
H6	-0.903	0.000	-1.720
H7	0.905	1.678	0.137
H8	-0.905	1.678	0.137
H9	-0.905	-1.678	0.137
H10	0.905	-1.678	0.137

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1767	1.4653	1.4653	2.9479	2.9479	2.1294	2.1294	2.1294	2.1294
C2	2.1767		1.5565	1.5565	1.1009	1.1009	2.2670	2.2670	2.2670	2.2670
C3	1.4653	1.5565		2.0942	2.2548	2.2548	1.1054	1.1054	2.8720	2.8720
C4	1.4653	1.5565	2.0942		2.2548	2.2548	2.8720	2.8720	1.1054	1.1054
H5	2.9479	1.1009	2.2548	2.2548		1.8063	2.5023	3.0872	3.0872	2.5023
H6	2.9479	1.1009	2.2548	2.2548	1.8063		3.0872	2.5023	2.5023	3.0872
H7	2.1294	2.2670	1.1054	2.8720	2.5023	3.0872		1.8097	3.8121	3.3552
H8	2.1294	2.2670	1.1054	2.8720	3.0872	2.5023	1.8097		3.3552	3.8121
H9	2.1294	2.2670	2.8720	1.1054	3.0872	2.5023	3.8121	3.3552		1.8097
H10	2.1294	2.2670	2.8720	1.1054	2.5023	3.0872	3.3552	3.8121	1.8097

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.111		O1	C3	H7	111.081
O1	C3	H8	111.081		O1	C4	C2	92.111
O1	C4	H9	111.081		O1	C4	H10	111.081
C2	C3	H7	115.743		C2	C3	H8	115.743
C2	C4	H9	115.743		C2	C4	H10	115.743
C3	O1	C4	91.219		C3	C2	C4	84.559
C3	C2	H5	115.027		C3	C2	H6	115.027
C4	C2	H5	115.027		C4	C2	H6	115.027
H5	C2	H6	110.250		H7	C3	H8	109.880
H9	C4	H10	109.880

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-36.139421
Energy at 298.15K	-36.146614
HF Energy	-35.604227
Nuclear repulsion energy	71.180829

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/CEP-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'	3224	3061	44.99
2	A'	3161	3001	80.01
3	A'	3139	2980	30.13
4	A'	3094	2938	6.05
5	A'	1573	1493	0.18
6	A'	1523	1446	4.39
7	A'	1398	1328	3.18
8	A'	1205	1144	1.31
9	A'	1148	1090	2.13
10	A'	1060	1007	2.82
11	A'	938	890	40.62
12	A'	823	781	4.07
13	A'	753	715	1.77
14	A'	50	48	6.00
15	A"	3163	3003	2.55
16	A"	3089	2932	163.40
17	A"	1543	1465	1.98
18	A"	1326	1259	0.12
19	A"	1277	1212	9.11
20	A"	1252	1188	2.73
21	A"	1166	1107	0.16
22	A"	1052	999	83.65
23	A"	977	928	5.82
24	A"	851	808	0.48

Unscaled Zero Point Vibrational Energy (zpe) 19392.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18411.1 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/CEP-31G*

A	B	C
0.39586	0.38252	0.22010

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.110	-1.080	0.000
C2	-0.030	1.089	0.000
C3	-0.030	-0.063	1.046
C4	-0.030	-0.063	-1.046
H5	0.889	1.696	0.000
H6	-0.917	1.740	0.000
H7	0.823	-0.094	1.748
H8	-0.979	-0.190	1.599
H9	0.823	-0.094	-1.748
H10	-0.979	-0.190	-1.599

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1741	1.4654	1.4654	2.8838	3.0020	2.1297	2.1298	2.1297	2.1298
C2	2.1741		1.5561	1.5561	1.1009	1.1010	2.2764	2.2572	2.2764	2.2572
C3	1.4654	1.5561		2.0912	2.2433	2.2660	1.1048	1.1062	2.9207	2.8130
C4	1.4654	1.5561	2.0912		2.2433	2.2660	2.9207	2.8130	1.1048	1.1062
H5	2.8838	1.1009	2.2433	2.2433		1.8068	2.5029	3.0989	2.5029	3.0989
H6	3.0020	1.1010	2.2660	2.2660	1.8068		3.0739	2.5076	3.0739	2.5076
H7	2.1297	2.2764	1.1048	2.9207	2.5029	3.0739		1.8102	3.4955	3.8024
H8	2.1298	2.2572	1.1062	2.8130	3.0989	2.5076	1.8102		3.8024	3.1989
H9	2.1297	2.2764	2.9207	1.1048	2.5029	3.0739	3.4955	3.8024		1.8102
H10	2.1298	2.2572	2.8130	1.1062	3.0989	2.5076	3.8024	3.1989	1.8102

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.985		O1	C3	H7	111.142
O1	C3	H8	111.061		O1	C4	C2	91.985
O1	C4	H9	111.142		O1	C4	H10	111.061
C2	C3	H7	116.604		C2	C3	H8	114.911
C2	C4	H9	116.604		C2	C4	H10	114.911
C3	O1	C4	91.047		C3	C2	C4	84.433
C3	C2	H5	114.098		C3	C2	H6	115.979
C4	C2	H5	114.098		C4	C2	H6	115.979
H5	C2	H6	110.283		H7	C3	H8	109.912
H9	C4	H10	109.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability