All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-192.757303
Energy at 298.15K	-192.764496
HF Energy	-191.979808
Nuclear repulsion energy	128.376932

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 QCISD/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	3113	2974	24.34
2	A1	3064	2928	1.10
3	A1	1569	1499	0.01
4	A1	1513	1445	3.01
5	A1	1405	1342	2.70
6	A1	1070	1022	7.03
7	A1	954	912	29.42
8	A1	828	791	5.19
9	A2	3104	2966	0.00
10	A2	1253	1197	0.00
11	A2	1186	1133	0.00
12	A2	845	807	0.00
13	B1	3169	3028	33.14
14	B1	3102	2964	64.82
15	B1	1219	1165	0.11
16	B1	1169	1117	3.02
17	B1	773	739	0.06
18	B1	24	23	3.69
19	B2	3057	2921	138.68
20	B2	1540	1471	1.87
21	B2	1337	1277	0.02
22	B2	1282	1225	7.39
23	B2	1070	1023	93.84
24	B2	961	919	4.46

Unscaled Zero Point Vibrational Energy (zpe) 19302.7 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 18443.7 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 QCISD/cc-pVTZ

A	B	C
0.40512	0.39423	0.22534

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.068
C2	0.000	0.000	-1.075
C3	0.000	1.035	0.065
C4	0.000	-1.035	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		2.1431	1.4415	1.4415	2.9081	2.9081	2.1047	2.1047	2.1047	2.1047
C2	2.1431		1.5391	1.5391	1.0865	1.0865	2.2389	2.2389	2.2389	2.2389
C3	1.4415	1.5391		2.0693	2.2307	2.2307	1.0909	1.0909	2.8407	2.8407
C4	1.4415	1.5391	2.0693		2.2307	2.2307	2.8407	2.8407	1.0909	1.0909
H5	2.9081	1.0865	2.2307	2.2307		1.7760	2.4749	3.0472	3.0472	2.4749
H6	2.9081	1.0865	2.2307	2.2307	1.7760		3.0472	2.4749	2.4749	3.0472
H7	2.1047	2.2389	1.0909	2.8407	2.4749	3.0472		1.7795	3.7707	3.3244
H8	2.1047	2.2389	1.0909	2.8407	3.0472	2.4749	1.7795		3.3244	3.7707
H9	2.1047	2.2389	2.8407	1.0909	3.0472	2.4749	3.7707	3.3244		1.7795
H10	2.1047	2.2389	2.8407	1.0909	2.4749	3.0472	3.3244	3.7707	1.7795

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.889		O1	C3	H7	111.678
O1	C3	H8	111.678		O1	C4	C2	91.889
O1	C4	H9	111.678		O1	C4	H10	111.678
C2	C3	H7	115.655		C2	C3	H8	115.655
C2	C4	H9	115.655		C2	C4	H10	115.655
C3	O1	C4	91.740		C3	C2	C4	84.483
C3	C2	H5	115.252		C3	C2	H6	115.252
C4	C2	H5	115.252		C4	C2	H6	115.252
H5	C2	H6	109.628		H7	C3	H8	109.292
H9	C4	H10	109.292

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-192.757303
Energy at 298.15K	-192.764497
HF Energy	-191.979809
Nuclear repulsion energy	128.378747

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 QCISD/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'	3168	3027	33.25
2	A'	3112	2974	24.35
3	A'	3102	2964	64.73
4	A'	3064	2928	1.11
5	A'	1569	1499	0.01
6	A'	1513	1445	3.01
7	A'	1405	1343	2.70
8	A'	1219	1165	0.11
9	A'	1169	1117	3.02
10	A'	1070	1022	7.01
11	A'	954	912	29.44
12	A'	828	791	5.18
13	A'	773	739	0.06
14	A'	25	23	3.69
15	A"	3104	2966	0.00
16	A"	3057	2921	138.68
17	A"	1540	1471	1.87
18	A"	1337	1277	0.02
19	A"	1282	1225	7.38
20	A"	1253	1197	0.00
21	A"	1186	1133	0.00
22	A"	1070	1023	93.84
23	A"	961	919	4.48
24	A"	845	807	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19302.9 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 18443.9 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 QCISD/cc-pVTZ

A	B	C
0.40512	0.39426	0.22534

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.068	0.000
C2	-0.000	1.075	0.000
C3	-0.000	-0.065	1.035
C4	-0.000	-0.065	-1.035
H5	0.888	1.701	0.000
H6	-0.888	1.701	0.000
H7	0.890	-0.133	1.662
H8	-0.890	-0.133	1.662
H9	0.890	-0.133	-1.662
H10	-0.890	-0.133	-1.662

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1430	1.4415	1.4415	2.9080	2.9082	2.1048	2.1048	2.1048	2.1048
C2	2.1430		1.5390	1.5390	1.0865	1.0865	2.2389	2.2388	2.2389	2.2388
C3	1.4415	1.5390		2.0693	2.2307	2.2307	1.0909	1.0909	2.8408	2.8405
C4	1.4415	1.5390	2.0693		2.2307	2.2307	2.8408	2.8405	1.0909	1.0909
H5	2.9080	1.0865	2.2307	2.2307		1.7758	2.4750	3.0472	2.4750	3.0472
H6	2.9082	1.0865	2.2307	2.2307	1.7758		3.0472	2.4749	3.0472	2.4749
H7	2.1048	2.2389	1.0909	2.8408	2.4750	3.0472		1.7795	3.3249	3.7708
H8	2.1048	2.2388	1.0909	2.8405	3.0472	2.4749	1.7795		3.7708	3.3240
H9	2.1048	2.2389	2.8408	1.0909	2.4750	3.0472	3.3249	3.7708		1.7795
H10	2.1048	2.2388	2.8405	1.0909	3.0472	2.4749	3.7708	3.3240	1.7795

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.886		O1	C3	H7	111.681
O1	C3	H8	111.682		O1	C4	C2	91.886
O1	C4	H9	111.681		O1	C4	H10	111.682
C2	C3	H7	115.658		C2	C3	H8	115.651
C2	C4	H9	115.658		C2	C4	H10	115.651
C3	O1	C4	91.740		C3	C2	C4	84.488
C3	C2	H5	115.258		C3	C2	H6	115.257
C4	C2	H5	115.258		C4	C2	H6	115.257
H5	C2	H6	109.607		H7	C3	H8	109.290
H9	C4	H10	109.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability