All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP3=FULL/TZVP

	hartrees
Energy at 0K	-192.710981
Energy at 298.15K
HF Energy	-191.974897
Nuclear repulsion energy	128.514550

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=FULL/TZVP

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	3147	2939	22.28
2	A1	3108	2902	1.68
3	A1	1587	1482	0.00
4	A1	1529	1428	3.68
5	A1	1438	1342	4.42
6	A1	1083	1011	10.79
7	A1	971	906	28.10
8	A1	839	783	2.62
9	A2	3155	2946	0.00
10	A2	1255	1172	0.00
11	A2	1203	1124	0.00
12	A2	857	800	0.00
13	B1	3210	2997	38.20
14	B1	3153	2944	62.91
15	B1	1227	1146	0.27
16	B1	1192	1113	3.81
17	B1	788	736	0.00
18	B1	37i	35i	4.06
19	B2	3100	2895	133.22
20	B2	1556	1453	2.10
21	B2	1366	1276	0.07
22	B2	1295	1209	13.55
23	B2	1094	1021	94.65
24	B2	969	904	3.15

Unscaled Zero Point Vibrational Energy (zpe) 19541.6 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 18246.0 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=FULL/TZVP

A	B	C
0.40732	0.39354	0.22585

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.068
C2	0.000	0.000	-1.077
C3	0.000	1.032	0.066
C4	0.000	-1.032	0.066
H5	0.889	0.000	-1.701
H6	-0.889	0.000	-1.701
H7	0.891	1.656	0.133
H8	-0.891	1.656	0.133
H9	-0.891	-1.656	0.133
H10	0.891	-1.656	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1455	1.4386	1.4386	2.9082	2.9082	2.0999	2.0999	2.0999	2.0999
C2	2.1455		1.5398	1.5398	1.0858	1.0858	2.2357	2.2357	2.2357	2.2357
C3	1.4386	1.5398		2.0634	2.2305	2.2305	1.0895	1.0895	2.8319	2.8319
C4	1.4386	1.5398	2.0634		2.2305	2.2305	2.8319	2.8319	1.0895	1.0895
H5	2.9082	1.0858	2.2305	2.2305		1.7780	2.4703	3.0446	3.0446	2.4703
H6	2.9082	1.0858	2.2305	2.2305	1.7780		3.0446	2.4703	2.4703	3.0446
H7	2.0999	2.2357	1.0895	2.8319	2.4703	3.0446		1.7812	3.7599	3.3113
H8	2.0999	2.2357	1.0895	2.8319	3.0446	2.4703	1.7812		3.3113	3.7599
H9	2.0999	2.2357	2.8319	1.0895	3.0446	2.4703	3.7599	3.3113		1.7812
H10	2.0999	2.2357	2.8319	1.0895	2.4703	3.0446	3.3113	3.7599	1.7812

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.108		O1	C3	H7	111.585
O1	C3	H8	111.585		O1	C4	C2	92.108
O1	C4	H9	111.585		O1	C4	H10	111.585
C2	C3	H7	115.426		C2	C3	H8	115.426
C2	C4	H9	115.426		C2	C4	H10	115.426
C3	O1	C4	91.644		C3	C2	C4	84.140
C3	C2	H5	115.228		C3	C2	H6	115.228
C4	C2	H5	115.228		C4	C2	H6	115.228
H5	C2	H6	109.916		H7	C3	H8	109.664
H9	C4	H10	109.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/TZVP

	hartrees
Energy at 0K	-192.710989
Energy at 298.15K	-192.718262
HF Energy	-191.974768
Nuclear repulsion energy	128.566446

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=FULL/TZVP

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'	3209	2996	38.40
2	A'	3155	2946	54.48
3	A'	3145	2937	24.09
4	A'	3106	2900	9.73
5	A'	1586	1481	0.03
6	A'	1528	1427	3.57
7	A'	1436	1341	4.36
8	A'	1230	1148	0.17
9	A'	1194	1115	4.20
10	A'	1084	1012	10.99
11	A'	969	904	27.39
12	A'	855	798	3.75
13	A'	770	719	0.10
14	A'	53	49	4.15
15	A"	3156	2947	6.48
16	A"	3098	2892	124.73
17	A"	1555	1452	2.03
18	A"	1365	1275	0.04
19	A"	1296	1210	12.59
20	A"	1252	1169	0.76
21	A"	1202	1122	0.43
22	A"	1091	1019	92.83
23	A"	968	904	2.60
24	A"	857	800	0.29

Unscaled Zero Point Vibrational Energy (zpe) 19579.4 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 18281.3 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=FULL/TZVP

A	B	C
0.40748	0.39361	0.22650

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.113	-1.062	0.000
C2	-0.030	1.076	0.000
C3	-0.030	-0.068	1.030
C4	-0.030	-0.068	-1.030
H5	0.873	1.680	0.000
H6	-0.906	1.719	0.000
H7	0.804	-0.090	1.729
H8	-0.968	-0.187	1.573
H9	0.804	-0.090	-1.729
H10	-0.968	-0.187	-1.573

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1427	1.4386	1.4386	2.8448	2.9608	2.1007	2.0994	2.1007	2.0994
C2	2.1427		1.5394	1.5394	1.0861	1.0858	2.2467	2.2249	2.2467	2.2249
C3	1.4386	1.5394		2.0603	2.2203	2.2401	1.0888	1.0903	2.8830	2.7696
C4	1.4386	1.5394	2.0603		2.2203	2.2401	2.8830	2.7696	1.0888	1.0903
H5	2.8448	1.0861	2.2203	2.2203		1.7789	2.4755	3.0575	2.4755	3.0575
H6	2.9608	1.0858	2.2401	2.2401	1.7789		3.0308	2.4718	3.0308	2.4718
H7	2.1007	2.2467	1.0888	2.8830	2.4755	3.0308		1.7817	3.4589	3.7492
H8	2.0994	2.2249	1.0903	2.7696	3.0575	2.4718	1.7817		3.7492	3.1462
H9	2.1007	2.2467	2.8830	1.0888	2.4755	3.0308	3.4589	3.7492		1.7817
H10	2.0994	2.2249	2.7696	1.0903	3.0575	2.4718	3.7492	3.1462	1.7817

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.963		O1	C3	H7	111.688
O1	C3	H8	111.490		O1	C4	C2	91.963
O1	C4	H9	111.688		O1	C4	H10	111.490
C2	C3	H7	116.432		C2	C3	H8	114.494
C2	C4	H9	116.432		C2	C4	H10	114.494
C3	O1	C4	91.462		C3	C2	C4	84.006
C3	C2	H5	114.386		C3	C2	H6	116.076
C4	C2	H5	114.386		C4	C2	H6	116.076
H5	C2	H6	109.982		H7	C3	H8	109.696
H9	C4	H10	109.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability