All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-35.857000
Energy at 298.15K	-35.864090
HF Energy	-35.506896
Nuclear repulsion energy	69.381487

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	3093	2989	31.38
2	A1	3075	2971	12.31
3	A1	1555	1503	0.65
4	A1	1522	1471	3.64
5	A1	1362	1316	0.22
6	A1	1002	968	0.37
7	A1	825	797	15.79
8	A1	761	735	11.76
9	A2	3158	3051	0.00
10	A2	1252	1210	0.00
11	A2	1101	1064	0.00
12	A2	864	835	0.00
13	B1	3181	3074	129.37
14	B1	3150	3044	32.42
15	B1	1202	1161	2.60
16	B1	1087	1050	0.39
17	B1	793	766	2.26
18	B1	40	39	9.19
19	B2	3072	2969	170.90
20	B2	1530	1478	0.16
21	B2	1302	1258	2.29
22	B2	1283	1240	13.47
23	B2	971	939	10.95
24	B2	905	875	41.99

Unscaled Zero Point Vibrational Energy (zpe) 19042.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18400.6 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/CEP-31G

A	B	C
0.37096	0.36570	0.20678

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	1.130
C2	0.000	0.000	-1.103
C3	0.000	1.091	0.046
C4	0.000	-1.091	0.046
H5	0.906	0.000	-1.741
H6	-0.906	0.000	-1.741
H7	0.912	1.715	0.127
H8	-0.912	1.715	0.127
H9	-0.912	-1.715	0.127
H10	0.912	-1.715	0.127

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2328	1.5375	1.5375	3.0098	3.0098	2.1864	2.1864	2.1864	2.1864
C2	2.2328		1.5850	1.5850	1.1075	1.1075	2.2994	2.2994	2.2994	2.2994
C3	1.5375	1.5850		2.1823	2.2814	2.2814	1.1082	1.1082	2.9521	2.9521
C4	1.5375	1.5850	2.1823		2.2814	2.2814	2.9521	2.9521	1.1082	1.1082
H5	3.0098	1.1075	2.2814	2.2814		1.8114	2.5357	3.1199	3.1199	2.5357
H6	3.0098	1.1075	2.2814	2.2814	1.8114		3.1199	2.5357	2.5357	3.1199
H7	2.1864	2.2994	1.1082	2.9521	2.5357	3.1199		1.8242	3.8856	3.4308
H8	2.1864	2.2994	1.1082	2.9521	3.1199	2.5357	1.8242		3.4308	3.8856
H9	2.1864	2.2994	2.9521	1.1082	3.1199	2.5357	3.8856	3.4308		1.8242
H10	2.1864	2.2994	2.9521	1.1082	2.5357	3.1199	3.4308	3.8856	1.8242

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.287		O1	C3	H7	110.415
O1	C3	H8	110.415		O1	C4	C2	91.287
O1	C4	H9	110.415		O1	C4	H10	110.415
C2	C3	H7	116.123		C2	C3	H8	116.123
C2	C4	H9	116.123		C2	C4	H10	116.123
C3	O1	C4	90.420		C3	C2	C4	87.006
C3	C2	H5	114.677		C3	C2	H6	114.677
C4	C2	H5	114.677		C4	C2	H6	114.677
H5	C2	H6	109.718		H7	C3	H8	110.782
H9	C4	H10	110.782

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-35.857000
Energy at 298.15K	-35.864091
HF Energy	-35.506903
Nuclear repulsion energy	69.383421

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'	3181	3074	130.65
2	A'	3149	3043	31.24
3	A'	3093	2989	31.01
4	A'	3075	2971	12.72
5	A'	1555	1503	0.66
6	A'	1522	1471	3.63
7	A'	1362	1316	0.22
8	A'	1202	1161	2.61
9	A'	1087	1050	0.39
10	A'	1003	969	0.37
11	A'	825	797	15.78
12	A'	793	766	2.27
13	A'	761	735	11.76
14	A'	41	39	9.19
15	A"	3158	3051	0.00
16	A"	3072	2969	170.94
17	A"	1530	1478	0.16
18	A"	1302	1258	2.37
19	A"	1283	1240	13.40
20	A"	1253	1210	0.00
21	A"	1101	1064	0.00
22	A"	972	939	10.82
23	A"	905	875	42.13
24	A"	865	835	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19042.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18401.2 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
0.37102	0.36571	0.20679

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	-0.002	-1.130	0.000
C2	0.001	1.103	0.000
C3	0.001	-0.046	1.091
C4	0.001	-0.046	-1.091
H5	0.906	1.741	0.000
H6	-0.905	1.741	0.000
H7	0.913	-0.127	1.714
H8	-0.911	-0.126	1.717
H9	0.913	-0.127	-1.714
H10	-0.911	-0.126	-1.717

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2328	1.5375	1.5375	3.0110	3.0091	2.1865	2.1865	2.1865	2.1865
C2	2.2328		1.5848	1.5848	1.1076	1.1076	2.2990	2.2994	2.2990	2.2994
C3	1.5375	1.5848		2.1820	2.2816	2.2812	1.1082	1.1082	2.9511	2.9529
C4	1.5375	1.5848	2.1820		2.2816	2.2812	2.9511	2.9529	1.1082	1.1082
H5	3.0110	1.1076	2.2816	2.2816		1.8110	2.5357	3.1197	2.5357	3.1197
H6	3.0091	1.1076	2.2812	2.2812	1.8110		3.1200	2.5358	3.1200	2.5358
H7	2.1865	2.2990	1.1082	2.9511	2.5357	3.1200		1.8240	3.4283	3.8856
H8	2.1865	2.2994	1.1082	2.9529	3.1197	2.5358	1.8240		3.8856	3.4333
H9	2.1865	2.2990	2.9511	1.1082	2.5357	3.1200	3.4283	3.8856		1.8240
H10	2.1865	2.2994	2.9529	1.1082	3.1197	2.5358	3.8856	3.4333	1.8240

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.291		O1	C3	H7	110.420
O1	C3	H8	110.417		O1	C4	C2	91.291
O1	C4	H9	110.420		O1	C4	H10	110.417
C2	C3	H7	116.107		C2	C3	H8	116.144
C2	C4	H9	116.107		C2	C4	H10	116.144
C3	O1	C4	90.407		C3	C2	C4	87.011
C3	C2	H5	114.701		C3	C2	H6	114.676
C4	C2	H5	114.701		C4	C2	H6	114.676
H5	C2	H6	109.678		H7	C3	H8	110.769
H9	C4	H10	110.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability