All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-189.728484
Energy at 298.15K	-189.735738
HF Energy	-189.529178
Nuclear repulsion energy	125.161345

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/STO-3G

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	3429	2990	0.56
2	A1	3358	2928	0.08
3	A1	1725	1504	0.22
4	A1	1688	1472	0.02
5	A1	1508	1315	1.67
6	A1	1149	1001	0.00
7	A1	1035	902	0.11
8	A1	880	767	0.13
9	A2	3472	3028	0.00
10	A2	1353	1179	0.00
11	A2	1214	1058	0.00
12	A2	904	788	0.00
13	B1	3559	3103	1.16
14	B1	3475	3030	17.81
15	B1	1318	1149	0.09
16	B1	1188	1036	7.20
17	B1	827	721	0.15
18	B1	112	98	2.68
19	B2	3355	2925	16.74
20	B2	1704	1485	7.11
21	B2	1431	1248	0.40
22	B2	1411	1231	2.69
23	B2	1206	1051	12.41
24	B2	1068	931	2.01

Unscaled Zero Point Vibrational Energy (zpe) 21183.2 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 18469.6 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/STO-3G

A	B	C
0.38525	0.37493	0.21386

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.109
C2	0.000	0.000	-1.094
C3	0.000	1.062	0.059
C4	0.000	-1.062	0.059
H5	0.904	0.000	-1.727
H6	-0.904	0.000	-1.727
H7	0.905	1.708	0.111
H8	-0.905	1.708	0.111
H9	-0.905	-1.708	0.111
H10	0.905	-1.708	0.111

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2027	1.4929	1.4929	2.9764	2.9764	2.1752	2.1752	2.1752	2.1752
C2	2.2027		1.5675	1.5675	1.1035	1.1035	2.2776	2.2776	2.2776	2.2776
C3	1.4929	1.5675		2.1233	2.2660	2.2660	1.1132	1.1132	2.9141	2.9141
C4	1.4929	1.5675	2.1233		2.2660	2.2660	2.9141	2.9141	1.1132	1.1132
H5	2.9764	1.1035	2.2660	2.2660		1.8074	2.5090	3.0929	3.0929	2.5090
H6	2.9764	1.1035	2.2660	2.2660	1.8074		3.0929	2.5090	2.5090	3.0929
H7	2.1752	2.2776	1.1132	2.9141	2.5090	3.0929		1.8099	3.8657	3.4158
H8	2.1752	2.2776	1.1132	2.9141	3.0929	2.5090	1.8099		3.4158	3.8657
H9	2.1752	2.2776	2.9141	1.1132	3.0929	2.5090	3.8657	3.4158		1.8099
H10	2.1752	2.2776	2.9141	1.1132	2.5090	3.0929	3.4158	3.8657	1.8099

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.036		O1	C3	H7	112.350
O1	C3	H8	112.350		O1	C4	C2	92.036
O1	C4	H9	112.350		O1	C4	H10	112.350
C2	C3	H7	115.297		C2	C3	H8	115.297
C2	C4	H9	115.297		C2	C4	H10	115.297
C3	O1	C4	90.660		C3	C2	C4	85.269
C3	C2	H5	114.970		C3	C2	H6	114.970
C4	C2	H5	114.970		C4	C2	H6	114.970
H5	C2	H6	109.966		H7	C3	H8	108.765
H9	C4	H10	108.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-189.728484
Energy at 298.15K	-189.735738
HF Energy	-189.529155
Nuclear repulsion energy	125.154312

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/STO-3G

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'	3559	3103	1.16
2	A'	3475	3030	17.79
3	A'	3429	2990	0.57
4	A'	3358	2928	0.08
5	A'	1725	1504	0.22
6	A'	1688	1472	0.02
7	A'	1508	1315	1.67
8	A'	1318	1149	0.09
9	A'	1188	1036	7.20
10	A'	1148	1001	0.00
11	A'	1034	902	0.10
12	A'	879	767	0.13
13	A'	827	721	0.15
14	A'	113	98	2.68
15	A"	3472	3028	0.00
16	A"	3355	2925	16.71
17	A"	1703	1485	7.10
18	A"	1431	1248	0.39
19	A"	1411	1231	2.70
20	A"	1353	1179	0.00
21	A"	1213	1058	0.00
22	A"	1205	1051	12.38
23	A"	1068	931	2.02
24	A"	904	788	0.00

Unscaled Zero Point Vibrational Energy (zpe) 21182.7 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 18469.2 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/STO-3G

A	B	C
0.38520	0.37489	0.21383

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.109	0.000
C2	0.000	1.094	0.000
C3	0.000	-0.059	1.062
C4	0.000	-0.059	-1.062
H5	0.904	1.727	0.000
H6	-0.904	1.727	0.000
H7	0.905	-0.111	1.708
H8	-0.905	-0.111	1.708
H9	0.905	-0.111	-1.708
H10	-0.905	-0.111	-1.708

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2028	1.4931	1.4931	2.9766	2.9765	2.1754	2.1753	2.1754	2.1753
C2	2.2028		1.5675	1.5675	1.1035	1.1035	2.2775	2.2777	2.2775	2.2777
C3	1.4931	1.5675		2.1235	2.2661	2.2660	1.1132	1.1132	2.9142	2.9143
C4	1.4931	1.5675	2.1235		2.2661	2.2660	2.9142	2.9143	1.1132	1.1132
H5	2.9766	1.1035	2.2661	2.2661		1.8074	2.5089	3.0930	2.5089	3.0930
H6	2.9765	1.1035	2.2660	2.2660	1.8074		3.0929	2.5091	3.0929	2.5091
H7	2.1754	2.2775	1.1132	2.9142	2.5089	3.0929		1.8099	3.4157	3.8658
H8	2.1753	2.2777	1.1132	2.9143	3.0930	2.5091	1.8099		3.8658	3.4161
H9	2.1754	2.2775	2.9142	1.1132	2.5089	3.0929	3.4157	3.8658		1.8099
H10	2.1753	2.2777	2.9143	1.1132	3.0930	2.5091	3.8658	3.4161	1.8099

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.034		O1	C3	H7	112.349
O1	C3	H8	112.342		O1	C4	C2	92.034
O1	C4	H9	112.349		O1	C4	H10	112.342
C2	C3	H7	115.293		C2	C3	H8	115.305
C2	C4	H9	115.293		C2	C4	H10	115.305
C3	O1	C4	90.653		C3	C2	C4	85.278
C3	C2	H5	114.972		C3	C2	H6	114.970
C4	C2	H5	114.972		C4	C2	H6	114.970
H5	C2	H6	109.958		H7	C3	H8	108.769
H9	C4	H10	108.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability