All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-192.785116
Energy at 298.15K
HF Energy	-191.980016
Nuclear repulsion energy	128.814216

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 MP2=FULL/cc-pVTZ

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	3152	2992	20.11
2	A1	3102	2945	0.46
3	A1	1573	1493	0.00
4	A1	1516	1440	3.98
5	A1	1399	1328	1.36
6	A1	1073	1019	4.02
7	A1	952	904	31.64
8	A1	811	770	5.26
9	A2	3137	2979	0.00
10	A2	1259	1196	0.00
11	A2	1192	1132	0.00
12	A2	847	804	0.00
13	B1	3204	3042	22.18
14	B1	3135	2977	56.32
15	B1	1220	1158	0.06
16	B1	1165	1106	2.46
17	B1	777	738	0.18
18	B1	74i	70i	3.59
19	B2	3095	2938	130.16
20	B2	1545	1466	1.22
21	B2	1337	1269	0.04
22	B2	1272	1208	9.52
23	B2	1067	1013	87.63
24	B2	974	925	7.21

Unscaled Zero Point Vibrational Energy (zpe) 19365.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18385.4 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 MP2=FULL/cc-pVTZ

A	B	C
0.40913	0.39585	0.22687

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.070
C2	0.000	0.000	-1.070
C3	0.000	1.030	0.061
C4	0.000	-1.030	0.061
H5	0.884	0.000	-1.692
H6	-0.884	0.000	-1.692
H7	0.886	1.653	0.128
H8	-0.886	1.653	0.128
H9	-0.886	-1.653	0.128
H10	0.886	-1.653	0.128

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1402	1.4411	1.4411	2.9000	2.9000	2.0993	2.0993	2.0993	2.0993
C2	2.1402		1.5300	1.5300	1.0810	1.0810	2.2258	2.2258	2.2258	2.2258
C3	1.4411	1.5300		2.0591	2.2174	2.2174	1.0858	1.0858	2.8263	2.8263
C4	1.4411	1.5300	2.0591		2.2174	2.2174	2.8263	2.8263	1.0858	1.0858
H5	2.9000	1.0810	2.2174	2.2174		1.7689	2.4585	3.0298	3.0298	2.4585
H6	2.9000	1.0810	2.2174	2.2174	1.7689		3.0298	2.4585	2.4585	3.0298
H7	2.0993	2.2258	1.0858	2.8263	2.4585	3.0298		1.7723	3.7519	3.3068
H8	2.0993	2.2258	1.0858	2.8263	3.0298	2.4585	1.7723		3.3068	3.7519
H9	2.0993	2.2258	2.8263	1.0858	3.0298	2.4585	3.7519	3.3068		1.7723
H10	2.0993	2.2258	2.8263	1.0858	2.4585	3.0298	3.3068	3.7519	1.7723

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.114		O1	C3	H7	111.587
O1	C3	H8	111.587		O1	C4	C2	92.114
O1	C4	H9	111.587		O1	C4	H10	111.587
C2	C3	H7	115.572		C2	C3	H8	115.572
C2	C4	H9	115.572		C2	C4	H10	115.572
C3	O1	C4	91.189		C3	C2	C4	84.582
C3	C2	H5	115.172		C3	C2	H6	115.172
C4	C2	H5	115.172		C4	C2	H6	115.172
H5	C2	H6	109.801		H7	C3	H8	109.409
H9	C4	H10	109.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-192.785222
Energy at 298.15K	-192.792558
HF Energy	-191.979596
Nuclear repulsion energy	129.000231

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 MP2=FULL/cc-pVTZ

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'	3203	3041	23.43
2	A'	3152	2992	26.43
3	A'	3143	2984	25.91
4	A'	3090	2934	29.87
5	A'	1571	1491	0.14
6	A'	1513	1437	3.81
7	A'	1395	1325	1.15
8	A'	1227	1165	0.05
9	A'	1171	1112	3.38
10	A'	1076	1021	5.07
11	A'	949	901	27.80
12	A'	861	817	9.20
13	A'	722	686	1.03
14	A'	106	100	3.80
15	A"	3147	2987	24.67
16	A"	3085	2929	98.14
17	A"	1542	1464	1.03
18	A"	1334	1267	0.00
19	A"	1282	1217	5.81
20	A"	1242	1180	4.32
21	A"	1185	1125	0.57
22	A"	1056	1003	83.01
23	A"	975	925	4.23
24	A"	845	803	1.27

Unscaled Zero Point Vibrational Energy (zpe) 19435.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18452.4 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 MP2=FULL/cc-pVTZ

A	B	C
0.41000	0.39585	0.22920

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.210	-1.047	0.000
C2	-0.057	1.067	0.000
C3	-0.057	-0.068	1.024
C4	-0.057	-0.068	-1.024
H5	0.860	1.641	0.000
H6	-0.910	1.732	0.000
H7	0.719	-0.053	1.781
H8	-1.023	-0.240	1.494
H9	0.719	-0.053	-1.781
H10	-1.023	-0.240	-1.494

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1312	1.4415	1.4415	2.7651	2.9959	2.1020	2.0980	2.1020	2.0980
C2	2.1312		1.5286	1.5286	1.0816	1.0812	2.2428	2.2074	2.2428	2.2074
C3	1.4415	1.5286		2.0473	2.1927	2.2391	1.0842	1.0877	2.9101	2.7016
C4	1.4415	1.5286	2.0473		2.1927	2.2391	2.9101	2.7016	1.0842	1.0877
H5	2.7651	1.0816	2.1927	2.1927		1.7726	2.4622	3.0517	2.4622	3.0517
H6	2.9959	1.0812	2.2391	2.2391	1.7726		3.0018	2.4760	3.0018	2.4760
H7	2.1020	2.2428	1.0842	2.9101	2.4622	3.0018		1.7746	3.5625	3.7136
H8	2.0980	2.2074	1.0877	2.7016	3.0517	2.4760	1.7746		3.7136	2.9871
H9	2.1020	2.2428	2.9101	1.0842	2.4622	3.0018	3.5625	3.7136		1.7746
H10	2.0980	2.2074	2.7016	1.0877	3.0517	2.4760	3.7136	2.9871	1.7746

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.656		O1	C3	H7	111.886
O1	C3	H8	111.328		O1	C4	C2	91.656
O1	C4	H9	111.886		O1	C4	H10	111.328
C2	C3	H7	117.264		C2	C3	H8	114.006
C2	C4	H9	117.264		C2	C4	H10	114.006
C3	O1	C4	90.489		C3	C2	C4	84.086
C3	C2	H5	113.178		C3	C2	H6	117.148
C4	C2	H5	113.178		C4	C2	H6	117.148
H5	C2	H6	110.086		H7	C3	H8	109.590
H9	C4	H10	109.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability