All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-192.628668
Energy at 298.15K
HF Energy	-191.930061
Nuclear repulsion energy	128.313442

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 MP2/6-31G(2df,p)

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	3161	2985	15.43
2	A1	3099	2927	0.70
3	A1	1573	1486	0.01
4	A1	1514	1430	2.42
5	A1	1400	1322	2.09
6	A1	1074	1015	4.09
7	A1	956	903	27.03
8	A1	812	767	4.26
9	A2	3152	2977	0.00
10	A2	1255	1185	0.00
11	A2	1188	1122	0.00
12	A2	843	797	0.00
13	B1	3232	3052	15.52
14	B1	3151	2976	59.03
15	B1	1213	1146	0.32
16	B1	1163	1098	2.22
17	B1	771	729	0.30
18	B1	80i	76i	3.13
19	B2	3092	2920	116.22
20	B2	1544	1458	2.96
21	B2	1332	1259	0.07
22	B2	1273	1202	7.49
23	B2	1073	1013	86.03
24	B2	974	920	6.56

Unscaled Zero Point Vibrational Energy (zpe) 19381.9 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 18306.2 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 MP2/6-31G(2df,p)

A	B	C
0.40640	0.39240	0.22518

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.072
C2	0.000	0.000	-1.077
C3	0.000	1.032	0.064
C4	0.000	-1.032	0.064
H5	0.889	0.000	-1.703
H6	-0.889	0.000	-1.703
H7	0.890	1.663	0.131
H8	-0.890	1.663	0.131
H9	-0.890	-1.663	0.131
H10	0.890	-1.663	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1488	1.4424	1.4424	2.9143	2.9143	2.1076	2.1076	2.1076	2.1076
C2	2.1488		1.5381	1.5381	1.0876	1.0876	2.2398	2.2398	2.2398	2.2398
C3	1.4424	1.5381		2.0634	2.2312	2.2312	1.0934	1.0934	2.8385	2.8385
C4	1.4424	1.5381	2.0634		2.2312	2.2312	2.8385	2.8385	1.0934	1.0934
H5	2.9143	1.0876	2.2312	2.2312		1.7781	2.4760	3.0491	3.0491	2.4760
H6	2.9143	1.0876	2.2312	2.2312	1.7781		3.0491	2.4760	2.4760	3.0491
H7	2.1076	2.2398	1.0934	2.8385	2.4760	3.0491		1.7809	3.7722	3.3253
H8	2.1076	2.2398	1.0934	2.8385	3.0491	2.4760	1.7809		3.3253	3.7722
H9	2.1076	2.2398	2.8385	1.0934	3.0491	2.4760	3.7722	3.3253		1.7809
H10	2.1076	2.2398	2.8385	1.0934	2.4760	3.0491	3.3253	3.7722	1.7809

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.208		O1	C3	H7	111.698
O1	C3	H8	111.698		O1	C4	C2	92.208
O1	C4	H9	111.698		O1	C4	H10	111.698
C2	C3	H7	115.642		C2	C3	H8	115.642
C2	C4	H9	115.642		C2	C4	H10	115.642
C3	O1	C4	91.332		C3	C2	C4	84.252
C3	C2	H5	115.292		C3	C2	H6	115.292
C4	C2	H5	115.292		C4	C2	H6	115.292
H5	C2	H6	109.654		H7	C3	H8	109.053
H9	C4	H10	109.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-192.628805
Energy at 298.15K	-192.636140
HF Energy	-191.929564
Nuclear repulsion energy	128.506055

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 MP2/6-31G(2df,p)

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'	3231	3051	16.52
2	A'	3161	2986	31.44
3	A'	3155	2979	27.50
4	A'	3092	2921	19.24
5	A'	1571	1483	0.17
6	A'	1511	1427	2.36
7	A'	1396	1319	1.88
8	A'	1222	1154	0.11
9	A'	1171	1106	3.20
10	A'	1076	1017	5.12
11	A'	951	899	23.77
12	A'	862	814	8.01
13	A'	717	678	0.97
14	A'	115	108	3.52
15	A"	3159	2983	13.40
16	A"	3086	2914	95.82
17	A"	1541	1455	2.54
18	A"	1330	1257	0.01
19	A"	1281	1210	4.99
20	A"	1240	1171	3.14
21	A"	1181	1116	0.65
22	A"	1060	1001	80.72
23	A"	973	919	3.50
24	A"	843	796	1.35

Unscaled Zero Point Vibrational Energy (zpe) 19462.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 18382.4 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 MP2/6-31G(2df,p)

A	B	C
0.40717	0.39241	0.22768

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.221	-1.047	0.000
C2	-0.060	1.074	0.000
C3	-0.060	-0.071	1.026
C4	-0.060	-0.071	-1.026
H5	0.864	1.649	0.000
H6	-0.916	1.744	0.000
H7	0.713	-0.057	1.797
H8	-1.034	-0.248	1.493
H9	0.713	-0.057	-1.797
H10	-1.034	-0.248	-1.493

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1387	1.4430	1.4430	2.7718	3.0135	2.1095	2.1073	2.1095	2.1073
C2	2.1387		1.5368	1.5368	1.0881	1.0878	2.2592	2.2196	2.2592	2.2196
C3	1.4430	1.5368		2.0510	2.2054	2.2539	1.0919	1.0952	2.9262	2.7064
C4	1.4430	1.5368	2.0510		2.2054	2.2539	2.9262	2.7064	1.0919	1.0952
H5	2.7718	1.0881	2.2054	2.2054		1.7823	2.4826	3.0712	2.4826	3.0712
H6	3.0135	1.0878	2.2539	2.2539	1.7823		3.0212	2.4929	3.0212	2.4929
H7	2.1095	2.2592	1.0919	2.9262	2.4826	3.0212		1.7835	3.5935	3.7300
H8	2.1073	2.2196	1.0952	2.7064	3.0712	2.4929	1.7835		3.7300	2.9865
H9	2.1095	2.2592	2.9262	1.0919	2.4826	3.0212	3.5935	3.7300		1.7835
H10	2.1073	2.2196	2.7064	1.0952	3.0712	2.4929	3.7300	2.9865	1.7835

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.683		O1	C3	H7	111.906
O1	C3	H8	111.509		O1	C4	C2	91.683
O1	C4	H9	111.906		O1	C4	H10	111.509
C2	C3	H7	117.512		C2	C3	H8	113.935
C2	C4	H9	117.512		C2	C4	H10	113.935
C3	O1	C4	90.582		C3	C2	C4	83.719
C3	C2	H5	113.212		C3	C2	H6	117.332
C4	C2	H5	113.212		C4	C2	H6	117.332
H5	C2	H6	109.990		H7	C3	H8	109.269
H9	C4	H10	109.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability