All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-192.919901
Energy at 298.15K
HF Energy	-192.714048
Nuclear repulsion energy	127.901381

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 B2PLYP=FULL/6-31+G**

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	3125	2972	27.86
2	A1	3081	2930	0.69
3	A1	1572	1495	0.09
4	A1	1520	1446	3.10
5	A1	1393	1325	3.81
6	A1	1053	1001	5.48
7	A1	930	884	36.87
8	A1	811	771	4.86
9	A2	3127	2974	0.00
10	A2	1249	1188	0.00
11	A2	1169	1112	0.00
12	A2	850	808	0.00
13	B1	3185	3029	36.18
14	B1	3125	2972	65.65
15	B1	1209	1150	0.74
16	B1	1156	1100	2.33
17	B1	780	742	0.23
18	B1	58i	55i	4.67
19	B2	3074	2923	151.59
20	B2	1543	1468	2.56
21	B2	1328	1263	0.01
22	B2	1282	1219	9.67
23	B2	1039	988	96.53
24	B2	959	912	7.91

Unscaled Zero Point Vibrational Energy (zpe) 19251.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18307.9 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 B2PLYP=FULL/6-31+G**

A	B	C
0.40199	0.39169	0.22364

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

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.075
C2	0.000	0.000	-1.075
C3	0.000	1.040	0.061
C4	0.000	-1.040	0.061
H5	0.889	0.000	-1.705
H6	-0.889	0.000	-1.705
H7	0.892	1.667	0.134
H8	-0.892	1.667	0.134
H9	-0.892	-1.667	0.134
H10	0.892	-1.667	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1503	1.4524	1.4524	2.9187	2.9187	2.1118	2.1118	2.1118	2.1118
C2	2.1503		1.5398	1.5398	1.0892	1.0892	2.2442	2.2442	2.2442	2.2442
C3	1.4524	1.5398		2.0791	2.2334	2.2334	1.0929	1.0929	2.8506	2.8506
C4	1.4524	1.5398	2.0791		2.2334	2.2334	2.8506	2.8506	1.0929	1.0929
H5	2.9187	1.0892	2.2334	2.2334		1.7773	2.4821	3.0546	3.0546	2.4821
H6	2.9187	1.0892	2.2334	2.2334	1.7773		3.0546	2.4821	2.4821	3.0546
H7	2.1118	2.2442	1.0929	2.8506	2.4821	3.0546		1.7837	3.7811	3.3339
H8	2.1118	2.2442	1.0929	2.8506	3.0546	2.4821	1.7837		3.3339	3.7811
H9	2.1118	2.2442	2.8506	1.0929	3.0546	2.4821	3.7811	3.3339		1.7837
H10	2.1118	2.2442	2.8506	1.0929	2.4821	3.0546	3.3339	3.7811	1.7837

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.836		O1	C3	H7	111.352
O1	C3	H8	111.352		O1	C4	C2	91.836
O1	C4	H9	111.352		O1	C4	H10	111.352
C2	C3	H7	115.914		C2	C3	H8	115.914
C2	C4	H9	115.914		C2	C4	H10	115.914
C3	O1	C4	91.405		C3	C2	C4	84.924
C3	C2	H5	115.250		C3	C2	H6	115.250
C4	C2	H5	115.250		C4	C2	H6	115.250
H5	C2	H6	109.348		H7	C3	H8	109.378
H9	C4	H10	109.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-192.919929
Energy at 298.15K	-192.927199
HF Energy	-192.713925
Nuclear repulsion energy	127.998378

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 B2PLYP=FULL/6-31+G**

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'	3184	3028	37.06
2	A'	3131	2978	48.36
3	A'	3122	2969	31.18
4	A'	3077	2926	18.01
5	A'	1571	1494	0.12
6	A'	1520	1445	2.99
7	A'	1392	1323	3.59
8	A'	1213	1154	0.56
9	A'	1162	1105	2.91
10	A'	1054	1002	6.15
11	A'	928	883	34.09
12	A'	845	803	7.84
13	A'	745	708	0.78
14	A'	85	81	4.92
15	A"	3132	2978	13.14
16	A"	3070	2919	133.80
17	A"	1542	1467	2.35
18	A"	1327	1262	0.00
19	A"	1286	1223	8.24
20	A"	1243	1182	1.68
21	A"	1166	1109	0.39
22	A"	1033	982	93.72
23	A"	961	914	5.75
24	A"	849	807	1.00

Unscaled Zero Point Vibrational Energy (zpe) 19317.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18370.8 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 B2PLYP=FULL/6-31+G**

A	B	C
0.40236	0.39176	0.22485

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

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.155	-1.063	0.000
C2	-0.042	1.074	0.000
C3	-0.042	-0.064	1.037
C4	-0.042	-0.064	-1.037
H5	0.869	1.671	0.000
H6	-0.909	1.733	0.000
H7	0.772	-0.075	1.764
H8	-0.995	-0.213	1.553
H9	0.772	-0.075	-1.764
H10	-0.995	-0.213	-1.553

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1452	1.4527	1.4527	2.8256	2.9910	2.1136	2.1111	2.1136	2.1111
C2	2.1452		1.5389	1.5389	1.0894	1.0893	2.2570	2.2306	2.2570	2.2306
C3	1.4527	1.5389		2.0730	2.2170	2.2482	1.0918	1.0941	2.9164	2.7636
C4	1.4527	1.5389	2.0730		2.2170	2.2482	2.9164	2.7636	1.0918	1.0941
H5	2.8256	1.0894	2.2170	2.2170		1.7790	2.4842	3.0718	2.4842	3.0718
H6	2.9910	1.0893	2.2482	2.2482	1.7790		3.0343	2.4911	3.0343	2.4911
H7	2.1136	2.2570	1.0918	2.9164	2.4842	3.0343		1.7848	3.5278	3.7610
H8	2.1111	2.2306	1.0941	2.7636	3.0718	2.4911	1.7848		3.7610	3.1067
H9	2.1136	2.2570	2.9164	1.0918	2.4842	3.0343	3.5278	3.7610		1.7848
H10	2.1111	2.2306	2.7636	1.0941	3.0718	2.4911	3.7610	3.1067	1.7848

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.579		O1	C3	H7	111.539
O1	C3	H8	111.196		O1	C4	C2	91.579
O1	C4	H9	111.539		O1	C4	H10	111.196
C2	C3	H7	117.151		C2	C3	H8	114.758
C2	C4	H9	117.151		C2	C4	H10	114.758
C3	O1	C4	91.040		C3	C2	C4	84.680
C3	C2	H5	113.932		C3	C2	H6	116.566
C4	C2	H5	113.932		C4	C2	H6	116.566
H5	C2	H6	109.482		H7	C3	H8	109.466
H9	C4	H10	109.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability