All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-192.496094
Energy at 298.15K	-192.503440
HF Energy	-191.949249
Nuclear repulsion energy	129.001985

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 CID/6-311G*

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	3184	2958	24.92
2	A1	3148	2925	4.72
3	A1	1629	1513	0.03
4	A1	1572	1461	5.39
5	A1	1466	1362	4.60
6	A1	1118	1039	14.91
7	A1	1004	933	30.30
8	A1	863	802	4.09
9	A2	3192	2966	0.00
10	A2	1296	1204	0.00
11	A2	1229	1142	0.00
12	A2	876	814	0.00
13	B1	3243	3013	51.09
14	B1	3190	2964	73.06
15	B1	1264	1174	0.10
16	B1	1217	1131	5.07
17	B1	798	741	0.10
18	B1	66	61	3.77
19	B2	3139	2916	148.67
20	B2	1600	1486	1.38
21	B2	1386	1288	0.06
22	B2	1331	1237	13.53
23	B2	1135	1055	106.98
24	B2	995	925	2.21

Unscaled Zero Point Vibrational Energy (zpe) 19969.7 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 18553.9 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 CID/6-311G*

A	B	C
0.40966	0.39735	0.22769

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

Geometric Data calculated at CID/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.059
C2	0.000	0.000	-1.074
C3	0.000	1.028	0.068
C4	0.000	-1.028	0.068
H5	0.887	0.000	-1.700
H6	-0.887	0.000	-1.700
H7	0.889	1.654	0.138
H8	-0.889	1.654	0.138
H9	-0.889	-1.654	0.138
H10	0.889	-1.654	0.138

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1329	1.4279	1.4279	2.8985	2.8985	2.0916	2.0916	2.0916	2.0916
C2	2.1329		1.5362	1.5362	1.0858	1.0858	2.2345	2.2345	2.2345	2.2345
C3	1.4279	1.5362		2.0556	2.2293	2.2293	1.0894	1.0894	2.8261	2.8261
C4	1.4279	1.5362	2.0556		2.2293	2.2293	2.8261	2.8261	1.0894	1.0894
H5	2.8985	1.0858	2.2293	2.2293		1.7736	2.4727	3.0441	3.0441	2.4727
H6	2.8985	1.0858	2.2293	2.2293	1.7736		3.0441	2.4727	2.4727	3.0441
H7	2.0916	2.2345	1.0894	2.8261	2.4727	3.0441		1.7773	3.7553	3.3081
H8	2.0916	2.2345	1.0894	2.8261	3.0441	2.4727	1.7773		3.3081	3.7553
H9	2.0916	2.2345	2.8261	1.0894	3.0441	2.4727	3.7553	3.3081		1.7773
H10	2.0916	2.2345	2.8261	1.0894	2.4727	3.0441	3.3081	3.7553	1.7773

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.967		O1	C3	H7	111.679
O1	C3	H8	111.679		O1	C4	C2	91.967
O1	C4	H9	111.679		O1	C4	H10	111.679
C2	C3	H7	115.604		C2	C3	H8	115.604
C2	C4	H9	115.604		C2	C4	H10	115.604
C3	O1	C4	92.078		C3	C2	C4	83.988
C3	C2	H5	115.396		C3	C2	H6	115.396
C4	C2	H5	115.396		C4	C2	H6	115.396
H5	C2	H6	109.513		H7	C3	H8	109.321
H9	C4	H10	109.321

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-192.496094
Energy at 298.15K	-192.503439
HF Energy	-191.949251
Nuclear repulsion energy	129.002727

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 CID/6-311G*

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'	3243	3013	51.07
2	A'	3190	2964	73.10
3	A'	3184	2958	24.92
4	A'	3148	2925	4.72
5	A'	1629	1513	0.03
6	A'	1572	1461	5.39
7	A'	1466	1362	4.60
8	A'	1264	1174	0.10
9	A'	1217	1131	5.07
10	A'	1118	1039	14.94
11	A'	1004	933	30.26
12	A'	863	802	4.09
13	A'	798	741	0.10
14	A'	66	61	3.77
15	A"	3192	2966	0.00
16	A"	3139	2916	148.69
17	A"	1600	1486	1.38
18	A"	1386	1288	0.05
19	A"	1331	1237	13.52
20	A"	1296	1204	0.00
21	A"	1229	1142	0.00
22	A"	1135	1055	107.01
23	A"	995	925	2.20
24	A"	876	814	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19969.7 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 18553.9 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 CID/6-311G*

A	B	C
0.40965	0.39736	0.22769

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

Geometric Data calculated at CID/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.059	0.000
C2	-0.000	1.074	0.000
C3	-0.000	-0.068	1.028
C4	-0.000	-0.068	-1.028
H5	0.887	1.700	0.000
H6	-0.887	1.700	0.000
H7	0.889	-0.138	1.654
H8	-0.889	-0.138	1.654
H9	0.889	-0.138	-1.654
H10	-0.889	-0.138	-1.654

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1329	1.4278	1.4278	2.8984	2.8985	2.0915	2.0916	2.0915	2.0916
C2	2.1329		1.5362	1.5362	1.0858	1.0859	2.2346	2.2345	2.2346	2.2345
C3	1.4278	1.5362		2.0556	2.2294	2.2293	1.0894	1.0894	2.8262	2.8261
C4	1.4278	1.5362	2.0556		2.2294	2.2293	2.8262	2.8261	1.0894	1.0894
H5	2.8984	1.0858	2.2294	2.2294		1.7737	2.4728	3.0441	2.4728	3.0441
H6	2.8985	1.0859	2.2293	2.2293	1.7737		3.0441	2.4726	3.0441	2.4726
H7	2.0915	2.2346	1.0894	2.8262	2.4728	3.0441		1.7773	3.3083	3.7553
H8	2.0916	2.2345	1.0894	2.8261	3.0441	2.4726	1.7773		3.7553	3.3079
H9	2.0915	2.2346	2.8262	1.0894	2.4728	3.0441	3.3083	3.7553		1.7773
H10	2.0916	2.2345	2.8261	1.0894	3.0441	2.4726	3.7553	3.3079	1.7773

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.965		O1	C3	H7	111.676
O1	C3	H8	111.683		O1	C4	C2	91.965
O1	C4	H9	111.676		O1	C4	H10	111.683
C2	C3	H7	115.609		C2	C3	H8	115.599
C2	C4	H9	115.609		C2	C4	H10	115.599
C3	O1	C4	92.084		C3	C2	C4	83.986
C3	C2	H5	115.398		C3	C2	H6	115.394
C4	C2	H5	115.398		C4	C2	H6	115.394
H5	C2	H6	109.514		H7	C3	H8	109.323
H9	C4	H10	109.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability