All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-192.504499
Energy at 298.15K
HF Energy	-191.907672
Nuclear repulsion energy	127.993141

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 CCD/6-31G*

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	3124	2957	20.47
2	A1	3080	2916	2.51
3	A1	1604	1518	0.01
4	A1	1548	1465	2.43
5	A1	1421	1345	4.05
6	A1	1086	1028	6.27
7	A1	971	919	27.89
8	A1	831	786	4.17
9	A2	3123	2956	0.00
10	A2	1264	1197	0.00
11	A2	1189	1126	0.00
12	A2	865	819	0.00
13	B1	3181	3011	33.73
14	B1	3122	2955	72.82
15	B1	1230	1164	1.26
16	B1	1178	1115	2.48
17	B1	791	748	0.14
18	B1	44i	41i	3.76
19	B2	3072	2908	125.08
20	B2	1575	1491	3.55
21	B2	1345	1273	0.30
22	B2	1302	1232	10.01
23	B2	1094	1035	91.48
24	B2	982	929	3.94

Unscaled Zero Point Vibrational Energy (zpe) 19466.6 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 18425.2 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 CCD/6-31G*

A	B	C
0.40290	0.39214	0.22422

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.072
C2	0.000	0.000	-1.075
C3	0.000	1.036	0.064
C4	0.000	-1.036	0.064
H5	0.891	0.000	-1.709
H6	-0.891	0.000	-1.709
H7	0.894	1.670	0.133
H8	-0.894	1.670	0.133
H9	-0.894	-1.670	0.133
H10	0.894	-1.670	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1471	1.4459	1.4459	2.9204	2.9204	2.1140	2.1140	2.1140	2.1140
C2	2.1471		1.5399	1.5399	1.0938	1.0938	2.2465	2.2465	2.2465	2.2465
C3	1.4459	1.5399		2.0728	2.2386	2.2386	1.0978	1.0978	2.8508	2.8508
C4	1.4459	1.5399	2.0728		2.2386	2.2386	2.8508	2.8508	1.0978	1.0978
H5	2.9204	1.0938	2.2386	2.2386		1.7828	2.4861	3.0608	3.0608	2.4861
H6	2.9204	1.0938	2.2386	2.2386	1.7828		3.0608	2.4861	2.4861	3.0608
H7	2.1140	2.2465	1.0978	2.8508	2.4861	3.0608		1.7880	3.7880	3.3394
H8	2.1140	2.2465	1.0978	2.8508	3.0608	2.4861	1.7880		3.3394	3.7880
H9	2.1140	2.2465	2.8508	1.0978	3.0608	2.4861	3.7880	3.3394		1.7880
H10	2.1140	2.2465	2.8508	1.0978	2.4861	3.0608	3.3394	3.7880	1.7880

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.909		O1	C3	H7	111.690
O1	C3	H8	111.690		O1	C4	C2	91.909
O1	C4	H9	111.690		O1	C4	H10	111.690
C2	C3	H7	115.779		C2	C3	H8	115.779
C2	C4	H9	115.779		C2	C4	H10	115.779
C3	O1	C4	91.580		C3	C2	C4	84.603
C3	C2	H5	115.380		C3	C2	H6	115.380
C4	C2	H5	115.380		C4	C2	H6	115.380
H5	C2	H6	109.166		H7	C3	H8	109.050
H9	C4	H10	109.050

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-192.504510
Energy at 298.15K	-192.511776
HF Energy	-191.907569
Nuclear repulsion energy	128.047804

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 CCD/6-31G*

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	3011	33.80
2	A'	3127	2960	46.78
3	A'	3122	2955	38.75
4	A'	3078	2914	11.06
5	A'	1603	1517	0.04
6	A'	1547	1465	2.39
7	A'	1421	1345	3.98
8	A'	1232	1166	1.12
9	A'	1181	1118	2.87
10	A'	1087	1029	6.59
11	A'	969	917	27.15
12	A'	853	808	4.88
13	A'	767	726	0.64
14	A'	61	58	3.95
15	A"	3125	2958	6.73
16	A"	3070	2906	116.33
17	A"	1574	1490	3.42
18	A"	1345	1273	0.21
19	A"	1304	1234	9.48
20	A"	1261	1194	0.71
21	A"	1188	1124	0.19
22	A"	1090	1032	89.66
23	A"	982	929	3.24
24	A"	865	818	0.38

Unscaled Zero Point Vibrational Energy (zpe) 19516.1 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 18472.0 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 CCD/6-31G*

A	B	C
0.40316	0.39211	0.22492

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.117	-1.065	0.000
C2	-0.032	1.074	0.000
C3	-0.032	-0.066	1.035
C4	-0.032	-0.066	-1.035
H5	0.877	1.683	0.000
H6	-0.906	1.731	0.000
H7	0.804	-0.087	1.745
H8	-0.974	-0.191	1.585
H9	0.804	-0.087	-1.745
H10	-0.974	-0.191	-1.585

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1444	1.4460	1.4460	2.8512	2.9776	2.1146	2.1136	2.1146	2.1136
C2	2.1444		1.5395	1.5395	1.0939	1.0938	2.2567	2.2362	2.2567	2.2362
C3	1.4460	1.5395		2.0691	2.2260	2.2504	1.0971	1.0986	2.9024	2.7866
C4	1.4460	1.5395	2.0691		2.2260	2.2504	2.9024	2.7866	1.0971	1.0986
H5	2.8512	1.0939	2.2260	2.2260		1.7840	2.4870	3.0743	2.4870	3.0743
H6	2.9776	1.0938	2.2504	2.2504	1.7840		3.0459	2.4920	3.0459	2.4920
H7	2.1146	2.2567	1.0971	2.9024	2.4870	3.0459		1.7887	3.4896	3.7762
H8	2.1136	2.2362	1.0986	2.7866	3.0743	2.4920	1.7887		3.7762	3.1694
H9	2.1146	2.2567	2.9024	1.0971	2.4870	3.0459	3.4896	3.7762		1.7887
H10	2.1136	2.2362	2.7866	1.0986	3.0743	2.4920	3.7762	3.1694	1.7887

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.770		O1	C3	H7	111.779
O1	C3	H8	111.600		O1	C4	C2	91.770
O1	C4	H9	111.779		O1	C4	H10	111.600
C2	C3	H7	116.725		C2	C3	H8	114.884
C2	C4	H9	116.725		C2	C4	H10	114.884
C3	O1	C4	91.365		C3	C2	C4	84.445
C3	C2	H5	114.344		C3	C2	H6	116.408
C4	C2	H5	114.344		C4	C2	H6	116.408
H5	C2	H6	109.264		H7	C3	H8	109.104
H9	C4	H10	109.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability