All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-191.209500
Energy at 298.15K	-191.216792
HF Energy	-190.837721
Nuclear repulsion energy	125.594269

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 CID/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	3174	2953	9.78
2	A1	3154	2935	11.68
3	A1	1649	1534	0.24
4	A1	1586	1476	3.11
5	A1	1417	1319	0.01
6	A1	1025	954	0.46
7	A1	889	827	10.16
8	A1	831	773	7.58
9	A2	3200	2978	0.00
10	A2	1308	1217	0.00
11	A2	1176	1094	0.00
12	A2	899	836	0.00
13	B1	3233	3008	47.16
14	B1	3197	2975	37.27
15	B1	1254	1167	1.89
16	B1	1144	1065	2.03
17	B1	791	736	0.81
18	B1	87	81	4.47
19	B2	3146	2928	89.67
20	B2	1621	1509	1.78
21	B2	1355	1261	16.21
22	B2	1332	1239	3.06
23	B2	1020	949	52.12
24	B2	929	865	5.74

Unscaled Zero Point Vibrational Energy (zpe) 19708.2 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 18338.5 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 CID/3-21G*

A	B	C
0.38443	0.37957	0.21450

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

Geometric Data calculated at CID/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.106
C2	0.000	0.000	-1.087
C3	0.000	1.071	0.055
C4	0.000	-1.071	0.055
H5	0.893	0.000	-1.709
H6	-0.893	0.000	-1.709
H7	0.895	1.688	0.108
H8	-0.895	1.688	0.108
H9	-0.895	-1.688	0.108
H10	0.895	-1.688	0.108

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1921	1.5002	1.5002	2.9529	2.9529	2.1555	2.1555	2.1555	2.1555
C2	2.1921		1.5653	1.5653	1.0884	1.0884	2.2538	2.2538	2.2538	2.2538
C3	1.5002	1.5653		2.1418	2.2486	2.2486	1.0887	1.0887	2.9013	2.9013
C4	1.5002	1.5653	2.1418		2.2486	2.2486	2.9013	2.9013	1.0887	1.0887
H5	2.9529	1.0884	2.2486	2.2486		1.7854	2.4807	3.0578	3.0578	2.4807
H6	2.9529	1.0884	2.2486	2.2486	1.7854		3.0578	2.4807	2.4807	3.0578
H7	2.1555	2.2538	1.0887	2.9013	2.4807	3.0578		1.7903	3.8219	3.3766
H8	2.1555	2.2538	1.0887	2.9013	3.0578	2.4807	1.7903		3.3766	3.8219
H9	2.1555	2.2538	2.9013	1.0887	3.0578	2.4807	3.8219	3.3766		1.7903
H10	2.1555	2.2538	2.9013	1.0887	2.4807	3.0578	3.3766	3.8219	1.7903

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.281		O1	C3	H7	111.745
O1	C3	H8	111.745		O1	C4	C2	91.281
O1	C4	H9	111.745		O1	C4	H10	111.745
C2	C3	H7	115.070		C2	C3	H8	115.070
C2	C4	H9	115.070		C2	C4	H10	115.070
C3	O1	C4	91.099		C3	C2	C4	86.339
C3	C2	H5	114.660		C3	C2	H6	114.660
C4	C2	H5	114.660		C4	C2	H6	114.660
H5	C2	H6	110.210		H7	C3	H8	110.612
H9	C4	H10	110.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-191.209500
Energy at 298.15K	-191.216793
HF Energy	-190.837709
Nuclear repulsion energy	125.592438

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 CID/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'	3233	3008	47.58
2	A'	3197	2974	36.83
3	A'	3174	2953	9.69
4	A'	3154	2934	11.79
5	A'	1649	1534	0.24
6	A'	1586	1476	3.11
7	A'	1417	1319	0.01
8	A'	1254	1167	1.90
9	A'	1144	1065	2.02
10	A'	1025	954	0.44
11	A'	889	827	10.16
12	A'	831	773	7.58
13	A'	791	736	0.81
14	A'	88	82	4.47
15	A"	3200	2978	0.00
16	A"	3146	2928	89.63
17	A"	1621	1509	1.78
18	A"	1355	1261	16.34
19	A"	1332	1239	2.99
20	A"	1308	1217	0.00
21	A"	1175	1094	0.00
22	A"	1020	949	51.94
23	A"	930	865	5.85
24	A"	899	836	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19708.5 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 18338.8 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 CID/3-21G*

A	B	C
0.38447	0.37952	0.21450

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

Geometric Data calculated at CID/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.106	0.000
C2	-0.000	1.086	0.000
C3	-0.000	-0.055	1.071
C4	-0.000	-0.055	-1.071
H5	0.892	1.709	0.000
H6	-0.893	1.709	0.000
H7	0.895	-0.107	1.689
H8	-0.896	-0.109	1.688
H9	0.895	-0.107	-1.689
H10	-0.896	-0.109	-1.688

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1923	1.5004	1.5004	2.9529	2.9535	2.1558	2.1556	2.1558	2.1556
C2	2.1923		1.5650	1.5650	1.0884	1.0884	2.2535	2.2536	2.2535	2.2536
C3	1.5004	1.5650		2.1416	2.2485	2.2485	1.0887	1.0888	2.9015	2.9008
C4	1.5004	1.5650	2.1416		2.2485	2.2485	2.9015	2.9008	1.0887	1.0888
H5	2.9529	1.0884	2.2485	2.2485		1.7852	2.4805	3.0579	2.4805	3.0579
H6	2.9535	1.0884	2.2485	2.2485	1.7852		3.0573	2.4805	3.0573	2.4805
H7	2.1558	2.2535	1.0887	2.9015	2.4805	3.0573		1.7903	3.3776	3.8218
H8	2.1556	2.2536	1.0888	2.9008	3.0579	2.4805	1.7903		3.8218	3.3754
H9	2.1558	2.2535	2.9015	1.0887	2.4805	3.0573	3.3776	3.8218		1.7903
H10	2.1556	2.2536	2.9008	1.0888	3.0579	2.4805	3.8218	3.3754	1.7903

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.289		O1	C3	H7	111.759
O1	C3	H8	111.741		O1	C4	C2	91.289
O1	C4	H9	111.759		O1	C4	H10	111.741
C2	C3	H7	115.061		C2	C3	H8	115.066
C2	C4	H9	115.061		C2	C4	H10	115.066
C3	O1	C4	91.074		C3	C2	C4	86.348
C3	C2	H5	114.667		C3	C2	H6	114.664
C4	C2	H5	114.667		C4	C2	H6	114.664
H5	C2	H6	110.189		H7	C3	H8	110.611
H9	C4	H10	110.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability