All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-192.764569
Energy at 298.15K	-192.759536
HF Energy	-191.906744
Nuclear repulsion energy	129.297213

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 CBS-Q

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	3242	3242	27.54
2	A1	3211	3211	11.22
3	A1	1689	1689	0.00
4	A1	1628	1628	2.27
5	A1	1523	1523	10.99
6	A1	1139	1139	22.50
7	A1	1025	1025	31.80
8	A1	902	902	5.01
9	A2	3253	3253	0.00
10	A2	1340	1340	0.00
11	A2	1273	1273	0.00
12	A2	897	897	0.00
13	B1	3295	3295	77.68
14	B1	3250	3250	74.30
15	B1	1314	1314	0.09
16	B1	1266	1266	6.56
17	B1	820	820	0.01
18	B1	99	99	4.72
19	B2	3203	3203	170.83
20	B2	1658	1658	5.72
21	B2	1439	1439	0.01
22	B2	1388	1388	6.35
23	B2	1166	1166	135.13
24	B2	1004	1004	1.65

Unscaled Zero Point Vibrational Energy (zpe) 20512.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20512.0 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 CBS-Q

A	B	C
0.40419	0.38947	0.22387

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

Geometric Data calculated at CBS-Q

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.049
C2	0.000	0.000	-1.074
C3	0.000	1.028	0.072
C4	0.000	-1.028	0.072
H5	0.885	0.000	-1.701
H6	-0.885	0.000	-1.701
H7	0.886	1.654	0.147
H8	-0.886	1.654	0.147
H9	-0.886	-1.654	0.147
H10	0.886	-1.654	0.147

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1228	1.4183	1.4183	2.8893	2.8893	2.0818	2.0818	2.0818	2.0818
C2	2.1228		1.5394	1.5394	1.0849	1.0849	2.2388	2.2388	2.2388	2.2388
C3	1.4183	1.5394		2.0562	2.2327	2.2327	1.0874	1.0874	2.8257	2.8257
C4	1.4183	1.5394	2.0562		2.2327	2.2327	2.8257	2.8257	1.0874	1.0874
H5	2.8893	1.0849	2.2327	2.2327		1.7699	2.4808	3.0480	3.0480	2.4808
H6	2.8893	1.0849	2.2327	2.2327	1.7699		3.0480	2.4808	2.4808	3.0480
H7	2.0818	2.2388	1.0874	2.8257	2.4808	3.0480		1.7717	3.7528	3.3083
H8	2.0818	2.2388	1.0874	2.8257	3.0480	2.4808	1.7717		3.3083	3.7528
H9	2.0818	2.2388	2.8257	1.0874	3.0480	2.4808	3.7528	3.3083		1.7717
H10	2.0818	2.2388	2.8257	1.0874	2.4808	3.0480	3.3083	3.7528	1.7717

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.641		O1	C3	H7	111.684
O1	C3	H8	111.684		O1	C4	C2	91.641
O1	C4	H9	111.684		O1	C4	H10	111.684
C2	C3	H7	115.861		C2	C3	H8	115.861
C2	C4	H9	115.861		C2	C4	H10	115.861
C3	O1	C4	92.914		C3	C2	C4	83.805
C3	C2	H5	115.505		C3	C2	H6	115.505
C4	C2	H5	115.505		C4	C2	H6	115.505
H5	C2	H6	109.306		H7	C3	H8	109.113
H9	C4	H10	109.113

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-192.764536
Energy at 298.15K	-192.772179
HF Energy	-191.906746
Nuclear repulsion energy	129.323158

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 CBS-Q

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'	3297	3297	76.70
2	A'	3252	3252	75.50
3	A'	3244	3244	27.66
4	A'	3213	3213	11.05
5	A'	1689	1689	0.00
6	A'	1628	1628	2.31
7	A'	1523	1523	11.09
8	A'	1314	1314	0.09
9	A'	1266	1266	6.57
10	A'	1140	1140	22.76
11	A'	1025	1025	31.55
12	A'	903	903	4.96
13	A'	819	819	0.01
14	A'	94	94	4.71
15	A"	3255	3255	0.00
16	A"	3205	3205	171.11
17	A"	1658	1658	5.74
18	A"	1438	1438	0.01
19	A"	1387	1387	6.43
20	A"	1340	1340	0.00
21	A"	1272	1272	0.00
22	A"	1168	1168	135.15
23	A"	1004	1004	1.64
24	A"	896	896	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20514.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20514.9 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 CBS-Q

A	B	C
0.40483	0.38950	0.22612

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.217	-1.027	0.000
C2	-0.059	1.066	0.000
C3	-0.059	-0.073	1.024
C4	-0.059	-0.073	-1.024
H5	0.866	1.631	0.000
H6	-0.904	1.744	0.000
H7	0.707	-0.072	1.790
H8	-1.028	-0.268	1.473
H9	0.707	-0.072	-1.790
H10	-1.028	-0.268	-1.473

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1107	1.4269	1.4269	2.7363	2.9887	2.0879	2.0726	2.0879	2.0726
C2	2.1107		1.5313	1.5313	1.0839	1.0836	2.2553	2.2108	2.2553	2.2108
C3	1.4269	1.5313		2.0488	2.1925	2.2501	1.0834	1.0858	2.9172	2.6863
C4	1.4269	1.5313	2.0488		2.1925	2.2501	2.9172	2.6863	1.0834	1.0858
H5	2.7363	1.0839	2.1925	2.1925		1.7736	2.4760	3.0599	2.4760	3.0599
H6	2.9887	1.0836	2.2501	2.2501	1.7736		3.0163	2.4964	3.0163	2.4964
H7	2.0879	2.2553	1.0834	2.9172	2.4760	3.0163		1.7748	3.5810	3.7016
H8	2.0726	2.2108	1.0858	2.6863	3.0599	2.4964	1.7748		3.7016	2.9467
H9	2.0879	2.2553	2.9172	1.0834	2.4760	3.0163	3.5810	3.7016		1.7748
H10	2.0726	2.2108	2.6863	1.0858	3.0599	2.4964	3.7016	2.9467	1.7748

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	90.970		O1	C3	H7	111.829
O1	C3	H8	110.414		O1	C4	C2	90.970
O1	C4	H9	111.829		O1	C4	H10	110.414
C2	C3	H7	118.194		C2	C3	H8	114.215
C2	C4	H9	118.194		C2	C4	H10	114.215
C3	O1	C4	91.765		C3	C2	C4	83.974
C3	C2	H5	112.813		C3	C2	H6	117.718
C4	C2	H5	112.813		C4	C2	H6	117.718
H5	C2	H6	109.822		H7	C3	H8	109.808
H9	C4	H10	109.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability