All results from a given calculation for C₃H₆O (Oxetane)

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

	hartrees
Energy at 0K	-191.765482
Energy at 298.15K
HF Energy	-191.632437
Nuclear repulsion energy	125.285967

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=FULLultrafine/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	3133	3133	16.93
2	A1	3104	3104	5.90
3	A1	1618	1618	0.17
4	A1	1555	1555	3.07
5	A1	1379	1379	0.05
6	A1	1001	1001	0.00
7	A1	852	852	7.43
8	A1	801	801	7.37
9	A2	3151	3151	0.00
10	A2	1287	1287	0.00
11	A2	1142	1142	0.00
12	A2	887	887	0.00
13	B1	3195	3195	39.33
14	B1	3149	3149	52.54
15	B1	1226	1226	2.24
16	B1	1105	1105	0.37
17	B1	776	776	0.99
18	B1	86	86	3.23
19	B2	3096	3096	105.28
20	B2	1589	1589	2.42
21	B2	1322	1322	20.01
22	B2	1296	1296	0.62
23	B2	970	970	39.96
24	B2	915	915	20.67

Unscaled Zero Point Vibrational Energy (zpe) 19317.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19317.1 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=FULLultrafine/3-21G*

A	B	C
0.38324	0.37733	0.21349

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

Geometric Data calculated at B2PLYP=FULLultrafine/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	0.896	1.691	0.100
H8	-0.896	1.691	0.100
H9	-0.896	-1.691	0.100
H10	0.896	-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		2.1450	2.2435	2.2435	1.0905	1.0905	2.9060	2.9060
C4	1.5122	1.5606	2.1450		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	91.416		O1	C3	H7	111.711
O1	C3	H8	111.711		O1	C4	C2	91.416
O1	C4	H9	111.711		O1	C4	H10	111.711
C2	C3	H7	115.059		C2	C3	H8	115.059
C2	C4	H9	115.059		C2	C4	H10	115.059
C3	O1	C4	90.345		C3	C2	C4	86.823
C3	C2	H5	114.531		C3	C2	H6	114.531
C4	C2	H5	114.531		C4	C2	H6	114.531
H5	C2	H6	110.284		H7	C3	H8	110.587
H9	C4	H10	110.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-191.765482
Energy at 298.15K
HF Energy	-191.632431
Nuclear repulsion energy	125.286829

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=FULLultrafine/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	39.72
2	A'	3148	3148	52.19
3	A'	3133	3133	16.92
4	A'	3104	3104	5.95
5	A'	1618	1618	0.17
6	A'	1556	1556	3.07
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	7.42
12	A'	801	801	7.38
13	A'	777	777	0.99
14	A'	86	86	3.23
15	A"	3150	3150	0.00
16	A"	3096	3096	105.30
17	A"	1589	1589	2.41
18	A"	1322	1322	20.09
19	A"	1296	1296	0.57
20	A"	1287	1287	0.00
21	A"	1142	1142	0.00
22	A"	970	970	39.48
23	A"	915	915	21.12
24	A"	888	888	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19317.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19317.4 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=FULLultrafine/3-21G*

A	B	C
0.38329	0.37730	0.21349

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-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	0.893	1.707	0.000
H6	-0.894	1.707	0.000
H7	0.896	-0.099	1.692
H8	-0.897	-0.100	1.691
H9	0.896	-0.099	-1.692
H10	-0.897	-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	2.9604	2.9611	2.1673	2.1672	2.1673	2.1672
C2	2.1998		1.5603	1.5603	1.0893	1.0893	2.2507	2.2505	2.2507	2.2505
C3	1.5123	1.5603		2.1447	2.2435	2.2435	1.0906	1.0906	2.9064	2.9054
C4	1.5123	1.5603	2.1447		2.2435	2.2435	2.9064	2.9054	1.0906	1.0906
H5	2.9604	1.0893	2.2435	2.2435		1.7872	2.4749	3.0544	2.4749	3.0544
H6	2.9611	1.0893	2.2435	2.2435	1.7872		3.0541	2.4746	3.0541	2.4746
H7	2.1673	2.2507	1.0906	2.9064	2.4749	3.0541		1.7929	3.3840	3.8285
H8	2.1672	2.2505	1.0906	2.9054	3.0544	2.4746	1.7929		3.8285	3.3815
H9	2.1673	2.2507	2.9064	1.0906	2.4749	3.0541	3.3840	3.8285		1.7929
H10	2.1672	2.2505	2.9054	1.0906	3.0544	2.4746	3.8285	3.3815	1.7929

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.424		O1	C3	H7	111.720
O1	C3	H8	111.715		O1	C4	C2	91.424
O1	C4	H9	111.720		O1	C4	H10	111.715
C2	C3	H7	115.066		C2	C3	H8	115.049
C2	C4	H9	115.066		C2	C4	H10	115.049
C3	O1	C4	90.322		C3	C2	C4	86.830
C3	C2	H5	114.544		C3	C2	H6	114.543
C4	C2	H5	114.544		C4	C2	H6	114.543
H5	C2	H6	110.241		H7	C3	H8	110.574
H9	C4	H10	110.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability