All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-191.225673
Energy at 298.15K	-191.232783
HF Energy	-190.835634
Nuclear repulsion energy	124.697635

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 MP2/3-21G*

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	3141	2988	13.55
2	A1	3117	2966	6.93
3	A1	1634	1554	0.29
4	A1	1572	1496	2.52
5	A1	1389	1321	0.01
6	A1	994	946	0.03
7	A1	843	802	5.28
8	A1	782	744	6.87
9	A2	3170	3015	0.00
10	A2	1296	1233	0.00
11	A2	1150	1094	0.00
12	A2	892	848	0.00
13	B1	3207	3051	41.85
14	B1	3167	3013	43.76
15	B1	1232	1172	2.30
16	B1	1111	1056	0.68
17	B1	786	748	0.82
18	B1	27	25	3.44
19	B2	3111	2960	90.89
20	B2	1607	1528	2.84
21	B2	1329	1264	17.03
22	B2	1309	1245	2.20
23	B2	968	921	32.75
24	B2	910	866	18.19

Unscaled Zero Point Vibrational Energy (zpe) 19371.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 18427.8 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 MP2/3-21G*

A	B	C
0.38073	0.37252	0.21125

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.126
C2	0.000	0.000	-1.090
C3	0.000	1.077	0.048
C4	0.000	-1.077	0.048
H5	0.895	0.000	-1.714
H6	-0.895	0.000	-1.714
H7	0.898	1.696	0.098
H8	-0.898	1.696	0.098
H9	-0.898	-1.696	0.098
H10	0.898	-1.696	0.098

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2158	1.5234	1.5234	2.9775	2.9775	2.1765	2.1765	2.1765	2.1765
C2	2.2158		1.5666	1.5666	1.0912	1.0912	2.2571	2.2571	2.2571	2.2571
C3	1.5234	1.5666		2.1533	2.2506	2.2506	1.0919	1.0919	2.9146	2.9146
C4	1.5234	1.5666	2.1533		2.2506	2.2506	2.9146	2.9146	1.0919	1.0919
H5	2.9775	1.0912	2.2506	2.2506		1.7903	2.4822	3.0621	3.0621	2.4822
H6	2.9775	1.0912	2.2506	2.2506	1.7903		3.0621	2.4822	2.4822	3.0621
H7	2.1765	2.2571	1.0919	2.9146	2.4822	3.0621		1.7959	3.8377	3.3916
H8	2.1765	2.2571	1.0919	2.9146	3.0621	2.4822	1.7959		3.3916	3.8377
H9	2.1765	2.2571	2.9146	1.0919	3.0621	2.4822	3.8377	3.3916		1.7959
H10	2.1765	2.2571	2.9146	1.0919	2.4822	3.0621	3.3916	3.8377	1.7959

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.618		O1	C3	H7	111.592
O1	C3	H8	111.592		O1	C4	C2	91.618
O1	C4	H9	111.592		O1	C4	H10	111.592
C2	C3	H7	115.046		C2	C3	H8	115.046
C2	C4	H9	115.046		C2	C4	H10	115.046
C3	O1	C4	89.939		C3	C2	C4	86.825
C3	C2	H5	114.546		C3	C2	H6	114.546
C4	C2	H5	114.546		C4	C2	H6	114.546
H5	C2	H6	110.239		H7	C3	H8	110.647
H9	C4	H10	110.647

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-191.225673
Energy at 298.15K	-191.232787
HF Energy	-190.835630
Nuclear repulsion energy	124.701530

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 MP2/3-21G*

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'	3206	3050	42.11
2	A'	3166	3012	43.57
3	A'	3140	2987	13.54
4	A'	3117	2965	6.96
5	A'	1634	1555	0.29
6	A'	1573	1496	2.52
7	A'	1389	1321	0.01
8	A'	1232	1172	2.30
9	A'	1111	1057	0.68
10	A'	995	946	0.03
11	A'	844	803	5.28
12	A'	786	748	0.82
13	A'	782	744	6.86
14	A'	28	27	3.44
15	A"	3169	3015	0.00
16	A"	3111	2959	90.96
17	A"	1607	1529	2.83
18	A"	1329	1265	17.09
19	A"	1309	1245	2.16
20	A"	1296	1233	0.00
21	A"	1150	1094	0.00
22	A"	968	921	32.61
23	A"	910	866	18.35
24	A"	892	848	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19372.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 18428.6 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 MP2/3-21G*

A	B	C
0.38080	0.37251	0.21126

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.126	0.000
C2	0.000	1.090	0.000
C3	-0.000	-0.048	1.076
C4	-0.000	-0.048	-1.076
H5	0.895	1.714	0.000
H6	-0.895	1.715	0.000
H7	0.898	-0.098	1.696
H8	-0.898	-0.098	1.696
H9	0.898	-0.098	-1.696
H10	-0.898	-0.098	-1.696

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2158	1.5234	1.5234	2.9777	2.9779	2.1766	2.1766	2.1766	2.1766
C2	2.2158		1.5664	1.5664	1.0912	1.0912	2.2570	2.2570	2.2570	2.2570
C3	1.5234	1.5664		2.1530	2.2506	2.2506	1.0919	1.0919	2.9145	2.9145
C4	1.5234	1.5664	2.1530		2.2506	2.2506	2.9145	2.9145	1.0919	1.0919
H5	2.9777	1.0912	2.2506	2.2506		1.7900	2.4822	3.0620	2.4822	3.0620
H6	2.9779	1.0912	2.2506	2.2506	1.7900		3.0620	2.4823	3.0620	2.4823
H7	2.1766	2.2570	1.0919	2.9145	2.4822	3.0620		1.7958	3.3916	3.8377
H8	2.1766	2.2570	1.0919	2.9145	3.0620	2.4823	1.7958		3.8377	3.3915
H9	2.1766	2.2570	2.9145	1.0919	2.4822	3.0620	3.3916	3.8377		1.7958
H10	2.1766	2.2570	2.9145	1.0919	3.0620	2.4823	3.8377	3.3915	1.7958

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.626		O1	C3	H7	111.596
O1	C3	H8	111.598		O1	C4	C2	91.626
O1	C4	H9	111.596		O1	C4	H10	111.598
C2	C3	H7	115.048		C2	C3	H8	115.046
C2	C4	H9	115.048		C2	C4	H10	115.046
C3	O1	C4	89.924		C3	C2	C4	86.823
C3	C2	H5	114.555		C3	C2	H6	114.561
C4	C2	H5	114.555		C4	C2	H6	114.561
H5	C2	H6	110.202		H7	C3	H8	110.631
H9	C4	H10	110.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability