All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CCSD/cc-pVTZ

	hartrees
Energy at 0K	-192.755825
Energy at 298.15K	-192.763031
HF Energy	-191.979900
Nuclear repulsion energy	128.431422

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 CCSD/cc-pVTZ

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	3115	2932	23.88
2	A1	3068	2887	1.18
3	A1	1570	1478	0.01
4	A1	1513	1424	3.09
5	A1	1407	1324	2.76
6	A1	1073	1010	7.67
7	A1	958	902	29.15
8	A1	830	781	5.13
9	A2	3108	2925	0.00
10	A2	1253	1180	0.00
11	A2	1187	1117	0.00
12	A2	845	796	0.00
13	B1	3171	2985	32.80
14	B1	3106	2923	63.41
15	B1	1221	1149	0.08
16	B1	1171	1102	3.19
17	B1	774	728	0.06
18	B1	29	27	3.79
19	B2	3060	2880	136.24
20	B2	1541	1450	1.71
21	B2	1338	1260	0.01
22	B2	1283	1207	7.50
23	B2	1077	1013	93.94
24	B2	962	905	4.01

Unscaled Zero Point Vibrational Energy (zpe) 19329.9 cm^-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 18193.3 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 CCSD/cc-pVTZ

A	B	C
0.40547	0.39452	0.22553

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

Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.067
C2	0.000	0.000	-1.075
C3	0.000	1.034	0.065
C4	0.000	-1.034	0.065
H5	0.888	0.000	-1.701
H6	-0.888	0.000	-1.701
H7	0.890	1.662	0.133
H8	-0.890	1.662	0.133
H9	-0.890	-1.662	0.133
H10	0.890	-1.662	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1422	1.4402	1.4402	2.9070	2.9070	2.1037	2.1037	2.1037	2.1037
C2	2.1422		1.5391	1.5391	1.0863	1.0863	2.2386	2.2386	2.2386	2.2386
C3	1.4402	1.5391		2.0683	2.2307	2.2307	1.0907	1.0907	2.8395	2.8395
C4	1.4402	1.5391	2.0683		2.2307	2.2307	2.8395	2.8395	1.0907	1.0907
H5	2.9070	1.0863	2.2307	2.2307		1.7757	2.4746	3.0468	3.0468	2.4746
H6	2.9070	1.0863	2.2307	2.2307	1.7757		3.0468	2.4746	2.4746	3.0468
H7	2.1037	2.2386	1.0907	2.8395	2.4746	3.0468		1.7790	3.7695	3.3233
H8	2.1037	2.2386	1.0907	2.8395	3.0468	2.4746	1.7790		3.3233	3.7695
H9	2.1037	2.2386	2.8395	1.0907	3.0468	2.4746	3.7695	3.3233		1.7790
H10	2.1037	2.2386	2.8395	1.0907	2.4746	3.0468	3.3233	3.7695	1.7790

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.891		O1	C3	H7	111.703
O1	C3	H8	111.703		O1	C4	C2	91.891
O1	C4	H9	111.703		O1	C4	H10	111.703
C2	C3	H7	115.638		C2	C3	H8	115.638
C2	C4	H9	115.638		C2	C4	H10	115.638
C3	O1	C4	91.790		C3	C2	C4	84.429
C3	C2	H5	115.261		C3	C2	H6	115.261
C4	C2	H5	115.261		C4	C2	H6	115.261
H5	C2	H6	109.634		H7	C3	H8	109.283
H9	C4	H10	109.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/cc-pVTZ

	hartrees
Energy at 0K	-192.755825
Energy at 298.15K	-192.763031
HF Energy	-191.979901
Nuclear repulsion energy	128.433035

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 CCSD/cc-pVTZ

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'	3171	2985	32.91
2	A'	3115	2932	23.89
3	A'	3106	2923	63.33
4	A'	3068	2887	1.18
5	A'	1570	1478	0.01
6	A'	1513	1424	3.09
7	A'	1407	1324	2.76
8	A'	1221	1149	0.08
9	A'	1171	1102	3.19
10	A'	1073	1010	7.66
11	A'	958	902	29.16
12	A'	830	781	5.13
13	A'	774	728	0.06
14	A'	29	27	3.79
15	A"	3108	2925	0.00
16	A"	3060	2880	136.25
17	A"	1541	1450	1.71
18	A"	1338	1260	0.01
19	A"	1283	1207	7.49
20	A"	1254	1180	0.00
21	A"	1187	1117	0.00
22	A"	1077	1014	93.94
23	A"	962	905	4.01
24	A"	845	796	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19330.1 cm^-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 18193.5 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 CCSD/cc-pVTZ

A	B	C
0.40547	0.39455	0.22553

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

Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.067	0.000
C2	-0.000	1.075	0.000
C3	-0.000	-0.065	1.034
C4	-0.000	-0.065	-1.034
H5	0.888	1.701	0.000
H6	-0.888	1.701	0.000
H7	0.888	-0.132	1.663
H8	-0.891	-0.133	1.661
H9	0.888	-0.132	-1.663
H10	-0.891	-0.133	-1.661

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1421	1.4401	1.4401	2.9063	2.9078	2.1037	2.1037	2.1037	2.1037
C2	2.1421		1.5390	1.5390	1.0863	1.0863	2.2386	2.2384	2.2386	2.2384
C3	1.4401	1.5390		2.0683	2.2306	2.2308	1.0907	1.0907	2.8403	2.8389
C4	1.4401	1.5390	2.0683		2.2306	2.2308	2.8403	2.8389	1.0907	1.0907
H5	2.9063	1.0863	2.2306	2.2306		1.7756	2.4746	3.0469	2.4746	3.0469
H6	2.9078	1.0863	2.2308	2.2308	1.7756		3.0466	2.4746	3.0466	2.4746
H7	2.1037	2.2386	1.0907	2.8403	2.4746	3.0466		1.7790	3.3253	3.7695
H8	2.1037	2.2384	1.0907	2.8389	3.0469	2.4746	1.7790		3.7695	3.3214
H9	2.1037	2.2386	2.8403	1.0907	2.4746	3.0466	3.3253	3.7695		1.7790
H10	2.1037	2.2384	2.8389	1.0907	3.0469	2.4746	3.7695	3.3214	1.7790

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.888		O1	C3	H7	111.707
O1	C3	H8	111.705		O1	C4	C2	91.888
O1	C4	H9	111.707		O1	C4	H10	111.705
C2	C3	H7	115.649		C2	C3	H8	115.626
C2	C4	H9	115.649		C2	C4	H10	115.626
C3	O1	C4	91.791		C3	C2	C4	84.433
C3	C2	H5	115.255		C3	C2	H6	115.278
C4	C2	H5	115.255		C4	C2	H6	115.278
H5	C2	H6	109.615		H7	C3	H8	109.281
H9	C4	H10	109.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability