All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-35.904318
Energy at 298.15K
HF Energy	-35.516083
Nuclear repulsion energy	69.707654

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/CEP-121G

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	3036	2963	18.96
2	A1	3018	2946	21.73
3	A1	1553	1516	0.68
4	A1	1518	1481	3.13
5	A1	1379	1346	0.92
6	A1	999	975	0.04
7	A1	827	807	16.48
8	A1	757	739	11.62
9	A2	3100	3025	0.00
10	A2	1247	1217	0.00
11	A2	1105	1079	0.00
12	A2	856	836	0.00
13	B1	3120	3045	111.46
14	B1	3088	3014	11.73
15	B1	1201	1172	2.36
16	B1	1089	1063	0.64
17	B1	777	758	0.18
18	B1	88i	86i	6.36
19	B2	3017	2945	135.81
20	B2	1528	1491	0.31
21	B2	1312	1280	0.07
22	B2	1289	1258	15.53
23	B2	969	946	11.56
24	B2	901	880	51.82

Unscaled Zero Point Vibrational Energy (zpe) 18798.5 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 18347.3 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/CEP-121G

A	B	C
0.37381	0.36945	0.20850

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.127
C2	0.000	0.000	-1.095
C3	0.000	1.088	0.045
C4	0.000	-1.088	0.045
H5	0.899	0.000	-1.729
H6	-0.899	0.000	-1.729
H7	0.906	1.708	0.120
H8	-0.906	1.708	0.120
H9	-0.906	-1.708	0.120
H10	0.906	-1.708	0.120

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2222	1.5344	1.5344	2.9943	2.9943	2.1794	2.1794	2.1794	2.1794
C2	2.2222		1.5759	1.5759	1.1000	1.1000	2.2836	2.2836	2.2836	2.2836
C3	1.5344	1.5759		2.1758	2.2669	2.2669	1.1002	1.1002	2.9397	2.9397
C4	1.5344	1.5759	2.1758		2.2669	2.2669	2.9397	2.9397	1.1002	1.1002
H5	2.9943	1.1000	2.2669	2.2669		1.7978	2.5174	3.0975	3.0975	2.5174
H6	2.9943	1.1000	2.2669	2.2669	1.7978		3.0975	2.5174	2.5174	3.0975
H7	2.1794	2.2836	1.1002	2.9397	2.5174	3.0975		1.8116	3.8662	3.4154
H8	2.1794	2.2836	1.1002	2.9397	3.0975	2.5174	1.8116		3.4154	3.8662
H9	2.1794	2.2836	2.9397	1.1002	3.0975	2.5174	3.8662	3.4154		1.8116
H10	2.1794	2.2836	2.9397	1.1002	2.5174	3.0975	3.4154	3.8662	1.8116

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.190		O1	C3	H7	110.548
O1	C3	H8	110.548		O1	C4	C2	91.190
O1	C4	H9	110.548		O1	C4	H10	110.548
C2	C3	H7	116.015		C2	C3	H8	116.015
C2	C4	H9	116.015		C2	C4	H10	116.015
C3	O1	C4	90.306		C3	C2	C4	87.315
C3	C2	H5	114.644		C3	C2	H6	114.644
C4	C2	H5	114.644		C4	C2	H6	114.644
H5	C2	H6	109.611		H7	C3	H8	110.842
H9	C4	H10	110.842

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-35.904518
Energy at 298.15K	-35.911774
HF Energy	-35.515133
Nuclear repulsion energy	69.811010

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/CEP-121G

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'	3120	3045	106.01
2	A'	3092	3017	4.75
3	A'	3031	2959	27.24
4	A'	3014	2942	31.33
5	A'	1549	1512	0.76
6	A'	1517	1481	3.14
7	A'	1372	1339	0.67
8	A'	1209	1180	2.24
9	A'	1104	1078	0.95
10	A'	999	975	0.40
11	A'	867	846	1.71
12	A'	792	773	27.33
13	A'	701	684	2.14
14	A'	123	120	7.36
15	A"	3104	3029	13.20
16	A"	3012	2940	113.65
17	A"	1526	1490	0.26
18	A"	1317	1285	0.52
19	A"	1295	1264	12.73
20	A"	1231	1202	0.47
21	A"	1098	1071	0.91
22	A"	960	937	5.82
23	A"	905	883	43.01
24	A"	843	823	8.91

Unscaled Zero Point Vibrational Energy (zpe) 18891.1 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 18437.7 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/CEP-121G

A	B	C
0.37448	0.36922	0.21101

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.254	-1.096	0.000
C2	-0.070	1.091	0.000
C3	-0.070	-0.053	1.081
C4	-0.070	-0.053	-1.081
H5	0.860	1.678	0.000
H6	-0.939	1.767	0.000
H7	0.714	-0.038	1.851
H8	-1.058	-0.256	1.526
H9	0.714	-0.038	-1.851
H10	-1.058	-0.256	-1.526

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2109	1.5360	1.5360	2.8393	3.1009	2.1804	2.1802	2.1804	2.1802
C2	2.2109		1.5743	1.5743	1.1000	1.1003	2.3055	2.2621	2.3055	2.2621
C3	1.5360	1.5743		2.1614	2.2432	2.2880	1.0988	1.1019	3.0343	2.7944
C4	1.5360	1.5743	2.1614		2.2432	2.2880	3.0343	2.7944	1.0988	1.1019
H5	2.8393	1.1000	2.2432	2.2432		1.8013	2.5283	3.1218	2.5283	3.1218
H6	3.1009	1.1003	2.2880	2.2880	1.8013		3.0681	2.5360	3.0681	2.5360
H7	2.1804	2.3055	1.0988	3.0343	2.5283	3.0681		1.8141	3.7012	3.8189
H8	2.1802	2.2621	1.1019	2.7944	3.1218	2.5360	1.8141		3.8189	3.0511
H9	2.1804	2.3055	3.0343	1.0988	2.5283	3.0681	3.7012	3.8189		1.8141
H10	2.1802	2.2621	2.7944	1.1019	3.1218	2.5360	3.8189	3.0511	1.8141

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	90.598		O1	C3	H7	110.600
O1	C3	H8	110.405		O1	C4	C2	90.598
O1	C4	H9	110.600		O1	C4	H10	110.405
C2	C3	H7	118.093		C2	C3	H8	114.243
C2	C4	H9	118.093		C2	C4	H10	114.243
C3	O1	C4	89.432		C3	C2	C4	86.701
C3	C2	H5	112.825		C3	C2	H6	116.504
C4	C2	H5	112.825		C4	C2	H6	116.504
H5	C2	H6	109.902		H7	C3	H8	111.042
H9	C4	H10	111.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability