All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-36.185421
Energy at 298.15K
HF Energy	-35.612674
Nuclear repulsion energy	71.433865

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	3121	2974	28.93
2	A1	3079	2933	1.78
3	A1	1582	1508	0.08
4	A1	1530	1458	3.90
5	A1	1407	1341	3.77
6	A1	1055	1005	3.93
7	A1	934	890	36.27
8	A1	796	759	4.37
9	A2	3140	2992	0.00
10	A2	1255	1196	0.00
11	A2	1167	1112	0.00
12	A2	848	808	0.00
13	B1	3196	3045	43.49
14	B1	3138	2990	73.37
15	B1	1206	1149	1.43
16	B1	1152	1097	1.55
17	B1	768	732	0.06
18	B1	93i	88i	3.83
19	B2	3072	2927	158.21
20	B2	1554	1481	2.53
21	B2	1328	1265	0.02
22	B2	1277	1217	13.07
23	B2	1051	1001	91.36
24	B2	970	924	7.66

Unscaled Zero Point Vibrational Energy (zpe) 19266.2 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 18356.8 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/CEP-121G*

A	B	C
0.39824	0.38554	0.22082

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	1.085
C2	0.000	0.000	-1.084
C3	0.000	1.045	0.060
C4	0.000	-1.045	0.060
H5	0.894	0.000	-1.712
H6	-0.894	0.000	-1.712
H7	0.897	1.672	0.132
H8	-0.897	1.672	0.132
H9	-0.897	-1.672	0.132
H10	0.897	-1.672	0.132

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1696	1.4642	1.4642	2.9364	2.9364	2.1231	2.1231	2.1231	2.1231
C2	2.1696		1.5494	1.5494	1.0925	1.0925	2.2538	2.2538	2.2538	2.2538
C3	1.4642	1.5494		2.0900	2.2426	2.2426	1.0967	1.0967	2.8619	2.8619
C4	1.4642	1.5494	2.0900		2.2426	2.2426	2.8619	2.8619	1.0967	1.0967
H5	2.9364	1.0925	2.2426	2.2426		1.7889	2.4889	3.0666	3.0666	2.4889
H6	2.9364	1.0925	2.2426	2.2426	1.7889		3.0666	2.4889	2.4889	3.0666
H7	2.1231	2.2538	1.0967	2.8619	2.4889	3.0666		1.7940	3.7944	3.3435
H8	2.1231	2.2538	1.0967	2.8619	3.0666	2.4889	1.7940		3.3435	3.7944
H9	2.1231	2.2538	2.8619	1.0967	3.0666	2.4889	3.7944	3.3435		1.7940
H10	2.1231	2.2538	2.8619	1.0967	2.4889	3.0666	3.3435	3.7944	1.7940

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.055		O1	C3	H7	111.191
O1	C3	H8	111.191		O1	C4	C2	92.055
O1	C4	H9	111.191		O1	C4	H10	111.191
C2	C3	H7	115.745		C2	C3	H8	115.745
C2	C4	H9	115.745		C2	C4	H10	115.745
C3	O1	C4	91.068		C3	C2	C4	84.823
C3	C2	H5	115.083		C3	C2	H6	115.083
C4	C2	H5	115.083		C4	C2	H6	115.083
H5	C2	H6	109.915		H7	C3	H8	109.752
H9	C4	H10	109.752

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-36.185675
Energy at 298.15K	-36.193019
HF Energy	-35.611966
Nuclear repulsion energy	71.578495

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'	3194	3043	44.90
2	A'	3144	2996	50.16
3	A'	3116	2969	30.15
4	A'	3069	2924	32.50
5	A'	1578	1504	0.17
6	A'	1527	1455	3.54
7	A'	1399	1333	3.11
8	A'	1215	1158	0.86
9	A'	1165	1110	2.87
10	A'	1058	1008	5.50
11	A'	931	887	28.63
12	A'	859	818	13.94
13	A'	703	670	0.76
14	A'	136	129	4.77
15	A"	3146	2997	22.83
16	A"	3064	2919	123.56
17	A"	1549	1476	2.18
18	A"	1328	1266	0.04
19	A"	1281	1221	9.52
20	A"	1237	1179	3.06
21	A"	1159	1104	1.31
22	A"	1034	985	84.00
23	A"	968	922	2.99
24	A"	845	805	1.94

Unscaled Zero Point Vibrational Energy (zpe) 19352.4 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 18439.0 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 MP2/CEP-121G*

A	B	C
0.39930	0.38557	0.22414

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	0.261	-1.050	0.000
C2	-0.071	1.080	0.000
C3	-0.071	-0.069	1.036
C4	-0.071	-0.069	-1.036
H5	0.861	1.651	0.000
H6	-0.930	1.756	0.000
H7	0.688	-0.050	1.826
H8	-1.059	-0.274	1.471
H9	0.688	-0.050	-1.826
H10	-1.059	-0.274	-1.471

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1556	1.4651	1.4651	2.7668	3.0484	2.1251	2.1236	2.1251	2.1236
C2	2.1556		1.5472	1.5472	1.0928	1.0930	2.2772	2.2302	2.2772	2.2302
C3	1.4651	1.5472		2.0725	2.2137	2.2676	1.0953	1.0988	2.9610	2.7029
C4	1.4651	1.5472	2.0725		2.2137	2.2676	2.9610	2.7029	1.0953	1.0988
H5	2.7668	1.0928	2.2137	2.2137		1.7934	2.5014	3.0912	2.5014	3.0912
H6	3.0484	1.0930	2.2676	2.2676	1.7934		3.0350	2.5105	3.0350	2.5105
H7	2.1251	2.2772	1.0953	2.9610	2.5014	3.0350		1.7965	3.6517	3.7379
H8	2.1236	2.2302	1.0988	2.7029	3.0912	2.5105	1.7965		3.7379	2.9425
H9	2.1251	2.2772	2.9610	1.0953	2.5014	3.0350	3.6517	3.7379		1.7965
H10	2.1236	2.2302	2.7029	1.0988	3.0912	2.5105	3.7379	2.9425	1.7965

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.347		O1	C3	H7	111.374
O1	C3	H8	111.036		O1	C4	C2	91.347
O1	C4	H9	111.374		O1	C4	H10	111.036
C2	C3	H7	118.025		C2	C3	H8	113.813
C2	C4	H9	118.025		C2	C4	H10	113.813
C3	O1	C4	90.026		C3	C2	C4	84.098
C3	C2	H5	112.841		C3	C2	H6	117.348
C4	C2	H5	112.841		C4	C2	H6	117.348
H5	C2	H6	110.265		H7	C3	H8	109.925
H9	C4	H10	109.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability