All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-192.560411
Energy at 298.15K
HF Energy	-191.922424
Nuclear repulsion energy	128.130684

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 MP3/6-31+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	3178	2957	24.19
2	A1	3140	2922	1.27
3	A1	1604	1492	0.06
4	A1	1548	1440	2.63
5	A1	1424	1325	5.60
6	A1	1080	1005	7.93
7	A1	968	901	32.50
8	A1	829	772	4.08
9	A2	3189	2967	0.00
10	A2	1261	1173	0.00
11	A2	1186	1104	0.00
12	A2	860	800	0.00
13	B1	3240	3015	37.91
14	B1	3187	2966	58.84
15	B1	1227	1142	0.64
16	B1	1176	1094	3.78
17	B1	789	734	0.05
18	B1	79i	73i	5.26
19	B2	3134	2916	133.58
20	B2	1575	1466	2.93
21	B2	1351	1257	0.04
22	B2	1300	1209	8.81
23	B2	1088	1012	93.78
24	B2	977	909	4.27

Unscaled Zero Point Vibrational Energy (zpe) 19615.1 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 18251.9 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 MP3/6-31+G**

A	B	C
0.40318	0.39306	0.22434

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.071
C2	0.000	0.000	-1.076
C3	0.000	1.038	0.063
C4	0.000	-1.038	0.063
H5	0.887	0.000	-1.703
H6	-0.887	0.000	-1.703
H7	0.890	1.664	0.135
H8	-0.890	1.664	0.135
H9	-0.890	-1.664	0.135
H10	0.890	-1.664	0.135

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1467	1.4476	1.4476	2.9127	2.9127	2.1062	2.1062	2.1062	2.1062
C2	2.1467		1.5406	1.5406	1.0867	1.0867	2.2414	2.2414	2.2414	2.2414
C3	1.4476	1.5406		2.0767	2.2322	2.2322	1.0899	1.0899	2.8456	2.8456
C4	1.4476	1.5406	2.0767		2.2322	2.2322	2.8456	2.8456	1.0899	1.0899
H5	2.9127	1.0867	2.2322	2.2322		1.7743	2.4789	3.0501	3.0501	2.4789
H6	2.9127	1.0867	2.2322	2.2322	1.7743		3.0501	2.4789	2.4789	3.0501
H7	2.1062	2.2414	1.0899	2.8456	2.4789	3.0501		1.7798	3.7732	3.3270
H8	2.1062	2.2414	1.0899	2.8456	3.0501	2.4789	1.7798		3.3270	3.7732
H9	2.1062	2.2414	2.8456	1.0899	3.0501	2.4789	3.7732	3.3270		1.7798
H10	2.1062	2.2414	2.8456	1.0899	2.4789	3.0501	3.3270	3.7732	1.7798

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.791		O1	C3	H7	111.424
O1	C3	H8	111.424		O1	C4	C2	91.791
O1	C4	H9	111.424		O1	C4	H10	111.424
C2	C3	H7	115.819		C2	C3	H8	115.819
C2	C4	H9	115.819		C2	C4	H10	115.819
C3	O1	C4	91.663		C3	C2	C4	84.754
C3	C2	H5	115.255		C3	C2	H6	115.255
C4	C2	H5	115.255		C4	C2	H6	115.255
H5	C2	H6	109.443		H7	C3	H8	109.466
H9	C4	H10	109.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-192.560514
Energy at 298.15K	-192.567875
HF Energy	-191.922120
Nuclear repulsion energy	128.284790

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 MP3/6-31+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'	3240	3015	38.24
2	A'	3194	2972	43.19
3	A'	3176	2955	24.56
4	A'	3134	2916	21.25
5	A'	1602	1491	0.10
6	A'	1547	1440	2.49
7	A'	1422	1324	5.20
8	A'	1234	1148	0.37
9	A'	1186	1104	4.96
10	A'	1083	1008	8.74
11	A'	964	897	29.34
12	A'	874	814	7.79
13	A'	743	692	0.55
14	A'	111	103	5.57
15	A"	3194	2972	15.48
16	A"	3128	2911	112.06
17	A"	1574	1464	2.68
18	A"	1351	1257	0.11
19	A"	1304	1213	7.64
20	A"	1253	1166	1.58
21	A"	1182	1100	0.61
22	A"	1079	1004	88.68
23	A"	977	909	2.49
24	A"	858	798	0.93

Unscaled Zero Point Vibrational Energy (zpe) 19704.6 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 18335.1 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 MP3/6-31+G**

A	B	C
0.40379	0.39313	0.22629

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.195	-1.051	0.000
C2	-0.053	1.073	0.000
C3	-0.053	-0.068	1.033
C4	-0.053	-0.068	-1.033
H5	0.863	1.659	0.000
H6	-0.913	1.737	0.000
H7	0.736	-0.065	1.784
H8	-1.017	-0.238	1.516
H9	0.736	-0.065	-1.784
H10	-1.017	-0.238	-1.516

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1387	1.4480	1.4480	2.7915	3.0004	2.1091	2.1048	2.1091	2.1048
C2	2.1387		1.5393	1.5393	1.0870	1.0867	2.2580	2.2241	2.2580	2.2241
C3	1.4480	1.5393		2.0669	2.2111	2.2507	1.0887	1.0915	2.9257	2.7313
C4	1.4480	1.5393	2.0669		2.2111	2.2507	2.9257	2.7313	1.0887	1.0915
H5	2.7915	1.0870	2.2111	2.2111		1.7773	2.4839	3.0708	2.4839	3.0708
H6	3.0004	1.0867	2.2507	2.2507	1.7773		3.0244	2.4919	3.0244	2.4919
H7	2.1091	2.2580	1.0887	2.9257	2.4839	3.0244		1.7815	3.5677	3.7408
H8	2.1048	2.2241	1.0915	2.7313	3.0708	2.4919	1.7815		3.7408	3.0328
H9	2.1091	2.2580	2.9257	1.0887	2.4839	3.0244	3.5677	3.7408		1.7815
H10	2.1048	2.2241	2.7313	1.0915	3.0708	2.4919	3.7408	3.0328	1.7815

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.386		O1	C3	H7	111.707
O1	C3	H8	111.184		O1	C4	C2	91.386
O1	C4	H9	111.707		O1	C4	H10	111.184
C2	C3	H7	117.420		C2	C3	H8	114.354
C2	C4	H9	117.420		C2	C4	H10	114.354
C3	O1	C4	91.076		C3	C2	C4	84.345
C3	C2	H5	113.563		C3	C2	H6	116.924
C4	C2	H5	113.563		C4	C2	H6	116.924
H5	C2	H6	109.698		H7	C3	H8	109.598
H9	C4	H10	109.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability