All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-192.724634
Energy at 298.15K
HF Energy	-191.979564
Nuclear repulsion energy	128.351222

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/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	3137	2979	20.57
2	A1	3084	2928	0.48
3	A1	1562	1483	0.00
4	A1	1504	1428	3.64
5	A1	1389	1319	1.56
6	A1	1065	1011	3.97
7	A1	943	895	31.27
8	A1	806	766	5.29
9	A2	3135	2977	0.00
10	A2	1251	1188	0.00
11	A2	1180	1120	0.00
12	A2	842	800	0.00
13	B1	3205	3043	22.39
14	B1	3134	2975	58.18
15	B1	1211	1149	0.13
16	B1	1157	1098	2.38
17	B1	773	734	0.16
18	B1	72i	68i	3.61
19	B2	3077	2921	131.37
20	B2	1533	1456	1.40
21	B2	1326	1259	0.05
22	B2	1265	1201	8.92
23	B2	1057	1004	87.30
24	B2	966	917	7.15

Unscaled Zero Point Vibrational Energy (zpe) 19263.6 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 18290.8 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/cc-pVTZ

A	B	C
0.40627	0.39295	0.22523

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.074
C2	0.000	0.000	-1.075
C3	0.000	1.033	0.062
C4	0.000	-1.033	0.062
H5	0.887	0.000	-1.699
H6	-0.887	0.000	-1.699
H7	0.889	1.660	0.129
H8	-0.889	1.660	0.129
H9	-0.889	-1.660	0.129
H10	0.889	-1.660	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1482	1.4461	1.4461	2.9108	2.9108	2.1064	2.1064	2.1064	2.1064
C2	2.1482		1.5357	1.5357	1.0849	1.0849	2.2348	2.2348	2.2348	2.2348
C3	1.4461	1.5357		2.0662	2.2257	2.2257	1.0898	1.0898	2.8366	2.8366
C4	1.4461	1.5357	2.0662		2.2257	2.2257	2.8366	2.8366	1.0898	1.0898
H5	2.9108	1.0849	2.2257	2.2257		1.7749	2.4690	3.0418	3.0418	2.4690
H6	2.9108	1.0849	2.2257	2.2257	1.7749		3.0418	2.4690	2.4690	3.0418
H7	2.1064	2.2348	1.0898	2.8366	2.4690	3.0418		1.7782	3.7657	3.3194
H8	2.1064	2.2348	1.0898	2.8366	3.0418	2.4690	1.7782		3.3194	3.7657
H9	2.1064	2.2348	2.8366	1.0898	3.0418	2.4690	3.7657	3.3194		1.7782
H10	2.1064	2.2348	2.8366	1.0898	2.4690	3.0418	3.3194	3.7657	1.7782

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.128		O1	C3	H7	111.553
O1	C3	H8	111.553		O1	C4	C2	92.128
O1	C4	H9	111.553		O1	C4	H10	111.553
C2	C3	H7	115.636		C2	C3	H8	115.636
C2	C4	H9	115.636		C2	C4	H10	115.636
C3	O1	C4	91.191		C3	C2	C4	84.553
C3	C2	H5	115.190		C3	C2	H6	115.190
C4	C2	H5	115.190		C4	C2	H6	115.190
H5	C2	H6	109.769		H7	C3	H8	109.341
H9	C4	H10	109.341

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-192.724728
Energy at 298.15K	-192.732041
HF Energy	-191.979183
Nuclear repulsion energy	128.519478

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/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'	3204	3042	23.56
2	A'	3142	2983	38.75
3	A'	3133	2974	23.67
4	A'	3076	2921	21.56
5	A'	1559	1481	0.11
6	A'	1502	1426	3.49
7	A'	1386	1316	1.34
8	A'	1217	1156	0.08
9	A'	1163	1104	3.23
10	A'	1067	1013	4.90
11	A'	940	893	27.66
12	A'	854	810	8.95
13	A'	721	685	1.01
14	A'	102	97	3.81
15	A"	3142	2983	15.35
16	A"	3070	2915	109.25
17	A"	1530	1453	1.21
18	A"	1324	1257	0.01
19	A"	1274	1210	5.70
20	A"	1236	1173	3.74
21	A"	1174	1114	0.54
22	A"	1047	994	83.00
23	A"	966	918	4.40
24	A"	840	798	1.20

Unscaled Zero Point Vibrational Energy (zpe) 19332.9 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 18356.5 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/cc-pVTZ

A	B	C
0.40703	0.39294	0.22735

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.203	-1.052	0.000
C2	-0.055	1.072	0.000
C3	-0.055	-0.068	1.028
C4	-0.055	-0.068	-1.028
H5	0.864	1.650	0.000
H6	-0.913	1.737	0.000
H7	0.729	-0.057	1.783
H8	-1.021	-0.237	1.507
H9	0.729	-0.057	-1.783
H10	-1.021	-0.237	-1.507

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1398	1.4465	1.4465	2.7821	3.0036	2.1086	2.1054	2.1086	2.1054
C2	2.1398		1.5343	1.5343	1.0854	1.0851	2.2513	2.2172	2.2513	2.2172
C3	1.4465	1.5343		2.0554	2.2023	2.2464	1.0884	1.0916	2.9180	2.7176
C4	1.4465	1.5343	2.0554		2.2023	2.2464	2.9180	2.7176	1.0884	1.0916
H5	2.7821	1.0854	2.2023	2.2023		1.7783	2.4725	3.0630	2.4725	3.0630
H6	3.0036	1.0851	2.2464	2.2464	1.7783		3.0151	2.4851	3.0151	2.4851
H7	2.1086	2.2513	1.0884	2.9180	2.4725	3.0151		1.7804	3.5662	3.7304
H8	2.1054	2.2172	1.0916	2.7176	3.0630	2.4851	1.7804		3.7304	3.0133
H9	2.1086	2.2513	2.9180	1.0884	2.4725	3.0151	3.5662	3.7304		1.7804
H10	2.1054	2.2172	2.7176	1.0916	3.0630	2.4851	3.7304	3.0133	1.7804

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.703		O1	C3	H7	111.796
O1	C3	H8	111.330		O1	C4	C2	91.703
O1	C4	H9	111.796		O1	C4	H10	111.330
C2	C3	H7	117.256		C2	C3	H8	114.142
C2	C4	H9	117.256		C2	C4	H10	114.142
C3	O1	C4	90.543		C3	C2	C4	84.103
C3	C2	H5	113.305		C3	C2	H6	117.057
C4	C2	H5	113.305		C4	C2	H6	117.057
H5	C2	H6	110.029		H7	C3	H8	109.516
H9	C4	H10	109.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability