All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-191.765477
Energy at 298.15K	-191.772699
HF Energy	-191.632432
Nuclear repulsion energy	125.285358

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/3-21G*

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	3134	3134	16.94
2	A1	3105	3105	5.91
3	A1	1618	1618	0.18
4	A1	1556	1556	3.06
5	A1	1380	1380	0.05
6	A1	1001	1001	0.00
7	A1	852	852	7.44
8	A1	801	801	7.36
9	A2	3151	3151	0.00
10	A2	1288	1288	0.00
11	A2	1142	1142	0.00
12	A2	887	887	0.00
13	B1	3195	3195	39.47
14	B1	3149	3149	52.47
15	B1	1226	1226	2.24
16	B1	1105	1105	0.37
17	B1	777	777	0.99
18	B1	85	85	3.24
19	B2	3096	3096	105.32
20	B2	1589	1589	2.41
21	B2	1323	1323	20.13
22	B2	1296	1296	0.52
23	B2	970	970	39.84
24	B2	915	915	20.79

Unscaled Zero Point Vibrational Energy (zpe) 19318.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19318.7 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 B2PLYP=FULL/3-21G*

A	B	C
0.38324	0.37732	0.21348

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.116
C2	0.000	0.000	-1.084
C3	0.000	1.072	0.050
C4	0.000	-1.072	0.050
H5	0.894	0.000	-1.707
H6	-0.894	0.000	-1.707
H7	0.897	1.691	0.100
H8	-0.897	1.691	0.100
H9	-0.897	-1.691	0.100
H10	0.897	-1.691	0.100

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1997	1.5122	1.5122	2.9604	2.9604	2.1670	2.1670	2.1670	2.1670
C2	2.1997		1.5606	1.5606	1.0892	1.0892	2.2508	2.2508	2.2508	2.2508
C3	1.5122	1.5606		2.1449	2.2435	2.2435	1.0905	1.0905	2.9060	2.9060
C4	1.5122	1.5606	2.1449		2.2435	2.2435	2.9060	2.9060	1.0905	1.0905
H5	2.9604	1.0892	2.2435	2.2435		1.7876	2.4747	3.0544	3.0544	2.4747
H6	2.9604	1.0892	2.2435	2.2435	1.7876		3.0544	2.4747	2.4747	3.0544
H7	2.1670	2.2508	1.0905	2.9060	2.4747	3.0544		1.7930	3.8285	3.3827
H8	2.1670	2.2508	1.0905	2.9060	3.0544	2.4747	1.7930		3.3827	3.8285
H9	2.1670	2.2508	2.9060	1.0905	3.0544	2.4747	3.8285	3.3827		1.7930
H10	2.1670	2.2508	2.9060	1.0905	2.4747	3.0544	3.3827	3.8285	1.7930

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.417		O1	C3	H7	111.711
O1	C3	H8	111.711		O1	C4	C2	91.417
O1	C4	H9	111.711		O1	C4	H10	111.711
C2	C3	H7	115.058		C2	C3	H8	115.058
C2	C4	H9	115.058		C2	C4	H10	115.058
C3	O1	C4	90.343		C3	C2	C4	86.822
C3	C2	H5	114.533		C3	C2	H6	114.533
C4	C2	H5	114.533		C4	C2	H6	114.533
H5	C2	H6	110.280		H7	C3	H8	110.589
H9	C4	H10	110.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-191.765477
Energy at 298.15K	-191.772700
HF Energy	-191.632426
Nuclear repulsion energy	125.285781

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/3-21G*

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'	3194	3194	39.76
2	A'	3149	3149	52.23
3	A'	3133	3133	16.93
4	A'	3104	3104	5.94
5	A'	1618	1618	0.18
6	A'	1556	1556	3.06
7	A'	1380	1380	0.05
8	A'	1226	1226	2.24
9	A'	1105	1105	0.37
10	A'	1001	1001	0.00
11	A'	852	852	7.43
12	A'	801	801	7.37
13	A'	777	777	0.99
14	A'	85	85	3.24
15	A"	3151	3151	0.00
16	A"	3096	3096	105.35
17	A"	1589	1589	2.40
18	A"	1323	1323	20.19
19	A"	1296	1296	0.49
20	A"	1288	1288	0.00
21	A"	1142	1142	0.00
22	A"	970	970	39.48
23	A"	915	915	21.13
24	A"	887	887	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19318.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19318.8 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/3-21G*

A	B	C
0.38330	0.37728	0.21349

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.116	0.000
C2	0.000	1.084	0.000
C3	0.000	-0.049	1.072
C4	0.000	-0.049	-1.072
H5	0.894	1.707	0.000
H6	-0.894	1.707	0.000
H7	0.897	-0.100	1.691
H8	-0.896	-0.100	1.691
H9	0.897	-0.100	-1.691
H10	-0.896	-0.100	-1.691

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1998	1.5123	1.5123	2.9610	2.9606	2.1672	2.1672	2.1672	2.1672
C2	2.1998		1.5604	1.5604	1.0893	1.0893	2.2507	2.2507	2.2507	2.2507
C3	1.5123	1.5604		2.1447	2.2436	2.2434	1.0906	1.0906	2.9058	2.9060
C4	1.5123	1.5604	2.1447		2.2436	2.2434	2.9058	2.9060	1.0906	1.0906
H5	2.9610	1.0893	2.2436	2.2436		1.7872	2.4749	3.0544	2.4749	3.0544
H6	2.9606	1.0893	2.2434	2.2434	1.7872		3.0543	2.4747	3.0543	2.4747
H7	2.1672	2.2507	1.0906	2.9058	2.4749	3.0543		1.7929	3.3825	3.8285
H8	2.1672	2.2507	1.0906	2.9060	3.0544	2.4747	1.7929		3.8285	3.3830
H9	2.1672	2.2507	2.9058	1.0906	2.4749	3.0543	3.3825	3.8285		1.7929
H10	2.1672	2.2507	2.9060	1.0906	3.0544	2.4747	3.8285	3.3830	1.7929

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.425		O1	C3	H7	111.717
O1	C3	H8	111.713		O1	C4	C2	91.425
O1	C4	H9	111.717		O1	C4	H10	111.713
C2	C3	H7	115.057		C2	C3	H8	115.061
C2	C4	H9	115.057		C2	C4	H10	115.061
C3	O1	C4	90.323		C3	C2	C4	86.826
C3	C2	H5	114.551		C3	C2	H6	114.537
C4	C2	H5	114.551		C4	C2	H6	114.537
H5	C2	H6	110.243		H7	C3	H8	110.574
H9	C4	H10	110.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability