All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-192.611574
Energy at 298.15K
HF Energy	-191.974151
Nuclear repulsion energy	128.205246

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/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	3143	2980	21.25
2	A1	3100	2939	0.88
3	A1	1575	1493	0.01
4	A1	1519	1440	3.95
5	A1	1418	1344	2.72
6	A1	1065	1010	5.03
7	A1	942	893	33.38
8	A1	809	767	3.19
9	A2	3155	2991	0.00
10	A2	1251	1186	0.00
11	A2	1190	1128	0.00
12	A2	854	809	0.00
13	B1	3214	3046	30.06
14	B1	3153	2989	60.07
15	B1	1214	1150	0.87
16	B1	1174	1113	2.17
17	B1	787	746	0.00
18	B1	85i	81i	3.84
19	B2	3093	2932	134.70
20	B2	1544	1464	2.04
21	B2	1355	1284	0.39
22	B2	1284	1217	15.86
23	B2	1052	997	89.20
24	B2	971	921	7.67

Unscaled Zero Point Vibrational Energy (zpe) 19388.5 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 18378.3 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 MP2/TZVP

A	B	C
0.40676	0.39069	0.22482

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.078
C2	0.000	0.000	-1.077
C3	0.000	1.032	0.061
C4	0.000	-1.032	0.061
H5	0.890	0.000	-1.701
H6	-0.890	0.000	-1.701
H7	0.892	1.656	0.128
H8	-0.892	1.656	0.128
H9	-0.892	-1.656	0.128
H10	0.892	-1.656	0.128

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1548	1.4494	1.4494	2.9176	2.9176	2.1074	2.1074	2.1074	2.1074
C2	2.1548		1.5361	1.5361	1.0868	1.0868	2.2342	2.2342	2.2342	2.2342
C3	1.4494	1.5361		2.0648	2.2270	2.2270	1.0907	1.0907	2.8336	2.8336
C4	1.4494	1.5361	2.0648		2.2270	2.2270	2.8336	2.8336	1.0907	1.0907
H5	2.9176	1.0868	2.2270	2.2270		1.7801	2.4674	3.0437	3.0437	2.4674
H6	2.9176	1.0868	2.2270	2.2270	1.7801		3.0437	2.4674	2.4674	3.0437
H7	2.1074	2.2342	1.0907	2.8336	2.4674	3.0437		1.7841	3.7625	3.3126
H8	2.1074	2.2342	1.0907	2.8336	3.0437	2.4674	1.7841		3.3126	3.7625
H9	2.1074	2.2342	2.8336	1.0907	3.0437	2.4674	3.7625	3.3126		1.7841
H10	2.1074	2.2342	2.8336	1.0907	2.4674	3.0437	3.3126	3.7625	1.7841

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.352		O1	C3	H7	111.340
O1	C3	H8	111.340		O1	C4	C2	92.352
O1	C4	H9	111.340		O1	C4	H10	111.340
C2	C3	H7	115.493		C2	C3	H8	115.493
C2	C4	H9	115.493		C2	C4	H10	115.493
C3	O1	C4	90.841		C3	C2	C4	84.455
C3	C2	H5	115.146		C3	C2	H6	115.146
C4	C2	H5	115.146		C4	C2	H6	115.146
H5	C2	H6	109.960		H7	C3	H8	109.744
H9	C4	H10	109.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-192.611788
Energy at 298.15K	-192.619162
HF Energy	-191.973338
Nuclear repulsion energy	128.461590

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/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'	3211	3044	31.20
2	A'	3159	2995	39.37
3	A'	3138	2975	22.06
4	A'	3088	2927	28.76
5	A'	1571	1489	0.19
6	A'	1514	1435	3.50
7	A'	1411	1337	2.32
8	A'	1225	1162	0.26
9	A'	1184	1123	3.62
10	A'	1068	1012	6.49
11	A'	937	888	24.87
12	A'	867	822	13.44
13	A'	719	682	0.44
14	A'	132	125	4.36
15	A"	3160	2996	20.70
16	A"	3082	2922	103.26
17	A"	1541	1461	1.70
18	A"	1349	1279	0.07
19	A"	1287	1220	11.80
20	A"	1237	1172	2.37
21	A"	1182	1120	1.93
22	A"	1037	983	82.59
23	A"	970	919	2.80
24	A"	854	810	2.10

Unscaled Zero Point Vibrational Energy (zpe) 19461.5 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 18447.6 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/TZVP

A	B	C
0.40684	0.39169	0.22812

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.254	-1.043	0.000
C2	-0.068	1.071	0.000
C3	-0.068	-0.070	1.026
C4	-0.068	-0.070	-1.026
H5	0.855	1.646	0.000
H6	-0.927	1.737	0.000
H7	0.686	-0.049	1.811
H8	-1.052	-0.265	1.460
H9	0.686	-0.049	-1.811
H10	-1.052	-0.265	-1.460

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1382	1.4499	1.4499	2.7545	3.0208	2.1108	2.1078	2.1108	2.1078
C2	2.1382		1.5341	1.5341	1.0873	1.0872	2.2590	2.2098	2.2590	2.2098
C3	1.4499	1.5341		2.0511	2.2016	2.2486	1.0895	1.0930	2.9355	2.6799
C4	1.4499	1.5341	2.0511		2.2016	2.2486	2.9355	2.6799	1.0895	1.0930
H5	2.7545	1.0873	2.2016	2.2016		1.7846	2.4858	3.0688	2.4858	3.0688
H6	3.0208	1.0872	2.2486	2.2486	1.7846		3.0123	2.4809	3.0123	2.4809
H7	2.1108	2.2590	1.0895	2.9355	2.4858	3.0123		1.7869	3.6224	3.7104
H8	2.1078	2.2098	1.0930	2.6799	3.0688	2.4809	1.7869		3.7104	2.9190
H9	2.1108	2.2590	2.9355	1.0895	2.4858	3.0123	3.6224	3.7104		1.7869
H10	2.1078	2.2098	2.6799	1.0930	3.0688	2.4809	3.7104	2.9190	1.7869

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.497		O1	C3	H7	111.660
O1	C3	H8	111.195		O1	C4	C2	91.497
O1	C4	H9	111.660		O1	C4	H10	111.195
C2	C3	H7	117.870		C2	C3	H8	113.459
C2	C4	H9	117.870		C2	C4	H10	113.459
C3	O1	C4	90.036		C3	C2	C4	83.902
C3	C2	H5	113.141		C3	C2	H6	117.115
C4	C2	H5	113.141		C4	C2	H6	117.115
H5	C2	H6	110.306		H7	C3	H8	109.919
H9	C4	H10	109.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability