All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-192.510335
Energy at 298.15K
HF Energy	-191.907326
Nuclear repulsion energy	127.831029

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/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	3112	2963	22.45
2	A1	3067	2921	2.68
3	A1	1600	1524	0.00
4	A1	1544	1471	2.11
5	A1	1414	1347	4.24
6	A1	1076	1025	4.91
7	A1	957	911	28.55
8	A1	825	785	4.24
9	A2	3107	2959	0.00
10	A2	1262	1201	0.00
11	A2	1183	1127	0.00
12	A2	864	823	0.00
13	B1	3166	3015	37.71
14	B1	3106	2958	78.61
15	B1	1225	1166	1.57
16	B1	1171	1115	1.96
17	B1	788	751	0.09
18	B1	54i	52i	3.52
19	B2	3059	2913	134.88
20	B2	1571	1496	4.55
21	B2	1338	1274	0.39
22	B2	1298	1236	9.29
23	B2	1072	1021	92.11
24	B2	978	931	5.71

Unscaled Zero Point Vibrational Energy (zpe) 19363.7 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 18440.0 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 QCISD/6-31G*

A	B	C
0.40174	0.39136	0.22365

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.074
C2	0.000	0.000	-1.075
C3	0.000	1.038	0.063
C4	0.000	-1.038	0.063
H5	0.892	0.000	-1.710
H6	-0.892	0.000	-1.710
H7	0.895	1.672	0.132
H8	-0.895	1.672	0.132
H9	-0.895	-1.672	0.132
H10	0.895	-1.672	0.132

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1495	1.4496	1.4496	2.9232	2.9232	2.1175	2.1175	2.1175	2.1175
C2	2.1495		1.5402	1.5402	1.0945	1.0945	2.2476	2.2476	2.2476	2.2476
C3	1.4496	1.5402		2.0762	2.2391	2.2391	1.0985	1.0985	2.8546	2.8546
C4	1.4496	1.5402	2.0762		2.2391	2.2391	2.8546	2.8546	1.0985	1.0985
H5	2.9232	1.0945	2.2391	2.2391		1.7838	2.4869	3.0621	3.0621	2.4869
H6	2.9232	1.0945	2.2391	2.2391	1.7838		3.0621	2.4869	2.4869	3.0621
H7	2.1175	2.2476	1.0985	2.8546	2.4869	3.0621		1.7893	3.7922	3.3436
H8	2.1175	2.2476	1.0985	2.8546	3.0621	2.4869	1.7893		3.3436	3.7922
H9	2.1175	2.2476	2.8546	1.0985	3.0621	2.4869	3.7922	3.3436		1.7893
H10	2.1175	2.2476	2.8546	1.0985	2.4869	3.0621	3.3436	3.7922	1.7893

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.883		O1	C3	H7	111.669
O1	C3	H8	111.669		O1	C4	C2	91.883
O1	C4	H9	111.669		O1	C4	H10	111.669
C2	C3	H7	115.801		C2	C3	H8	115.801
C2	C4	H9	115.801		C2	C4	H10	115.801
C3	O1	C4	91.476		C3	C2	C4	84.757
C3	C2	H5	115.351		C3	C2	H6	115.351
C4	C2	H5	115.351		C4	C2	H6	115.351
H5	C2	H6	109.155		H7	C3	H8	109.061
H9	C4	H10	109.061

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-192.510362
Energy at 298.15K	-192.517639
HF Energy	-191.907160
Nuclear repulsion energy	127.912794

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/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'	3166	3015	37.94
2	A'	3114	2965	40.34
3	A'	3107	2959	46.81
4	A'	3064	2917	17.86
5	A'	1599	1523	0.05
6	A'	1543	1470	2.06
7	A'	1413	1346	4.10
8	A'	1228	1169	1.37
9	A'	1176	1120	2.47
10	A'	1077	1026	5.43
11	A'	955	909	27.20
12	A'	856	815	5.79
13	A'	756	720	0.64
14	A'	76	72	3.82
15	A"	3111	2962	11.94
16	A"	3055	2910	119.50
17	A"	1570	1495	4.30
18	A"	1339	1275	0.23
19	A"	1300	1238	8.67
20	A"	1256	1197	0.84
21	A"	1181	1124	0.32
22	A"	1067	1016	89.53
23	A"	978	931	4.31
24	A"	863	822	0.69

Unscaled Zero Point Vibrational Energy (zpe) 19423.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 18497.3 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 QCISD/6-31G*

A	B	C
0.40201	0.39142	0.22470

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.145	-1.063	0.000
C2	-0.039	1.074	0.000
C3	-0.039	-0.066	1.036
C4	-0.039	-0.066	-1.036
H5	0.874	1.677	0.000
H6	-0.911	1.736	0.000
H7	0.782	-0.077	1.763
H8	-0.992	-0.205	1.566
H9	0.782	-0.077	-1.763
H10	-0.992	-0.205	-1.566

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1450	1.4498	1.4498	2.8359	2.9918	2.1183	2.1174	2.1183	2.1174
C2	2.1450		1.5396	1.5396	1.0946	1.0945	2.2601	2.2348	2.2601	2.2348
C3	1.4498	1.5396		2.0711	2.2236	2.2533	1.0975	1.0996	2.9169	2.7739
C4	1.4498	1.5396	2.0711		2.2236	2.2533	2.9169	2.7739	1.0975	1.0996
H5	2.8359	1.0946	2.2236	2.2236		1.7855	2.4891	3.0784	2.4891	3.0784
H6	2.9918	1.0945	2.2533	2.2533	1.7855		3.0434	2.4947	3.0434	2.4947
H7	2.1183	2.2601	1.0975	2.9169	2.4891	3.0434		1.7903	3.5264	3.7746
H8	2.1174	2.2348	1.0996	2.7739	3.0784	2.4947	1.7903		3.7746	3.1314
H9	2.1183	2.2601	2.9169	1.0975	2.4891	3.0434	3.5264	3.7746		1.7903
H10	2.1174	2.2348	2.7739	1.0996	3.0784	2.4947	3.7746	3.1314	1.7903

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.651		O1	C3	H7	111.783
O1	C3	H8	111.575		O1	C4	C2	91.651
O1	C4	H9	111.783		O1	C4	H10	111.575
C2	C3	H7	116.978		C2	C3	H8	114.700
C2	C4	H9	116.978		C2	C4	H10	114.700
C3	O1	C4	91.169		C3	C2	C4	84.537
C3	C2	H5	114.088		C3	C2	H6	116.595
C4	C2	H5	114.088		C4	C2	H6	116.595
H5	C2	H6	109.301		H7	C3	H8	109.145
H9	C4	H10	109.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability