All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at G3

	hartrees
Energy at 0K	-192.943603
Energy at 298.15K	-192.938508
HF Energy	-191.909378
Nuclear repulsion energy	129.439248

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 HF/6-31G*

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	3258	3069	26.03
2	A1	3231	3044	12.65
3	A1	1704	1605	0.00
4	A1	1641	1546	1.88
5	A1	1535	1446	13.18
6	A1	1145	1078	20.58
7	A1	1029	970	31.53
8	A1	900	848	5.26
9	A2	3268	3079	0.00
10	A2	1349	1271	0.00
11	A2	1275	1201	0.00
12	A2	907	854	0.00
13	B1	3307	3116	84.29
14	B1	3265	3076	72.86
15	B1	1322	1246	0.43
16	B1	1273	1199	6.36
17	B1	828	780	0.00
18	B1	90	85	4.77
19	B2	3222	3036	169.30
20	B2	1673	1576	7.57
21	B2	1449	1365	0.10
22	B2	1403	1322	6.88
23	B2	1172	1105	134.25
24	B2	1011	953	1.62

Unscaled Zero Point Vibrational Energy (zpe) 20628.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19435.7 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=FULL/6-31G*

A	B	C
0.40455	0.39188	0.22453

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.076
C2	0.000	0.000	-1.073
C3	0.000	1.034	0.060
C4	0.000	-1.034	0.060
H5	0.890	0.000	-1.705
H6	-0.890	0.000	-1.705
H7	0.892	1.666	0.129
H8	-0.892	1.666	0.129
H9	-0.892	-1.666	0.129
H10	0.892	-1.666	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1493	1.4498	1.4498	2.9197	2.9197	2.1143	2.1143	2.1143	2.1143
C2	2.1493		1.5343	1.5343	1.0910	1.0910	2.2397	2.2397	2.2397	2.2397
C3	1.4498	1.5343		2.0686	2.2307	2.2307	1.0955	1.0955	2.8449	2.8449
C4	1.4498	1.5343	2.0686		2.2307	2.2307	2.8449	2.8449	1.0955	1.0955
H5	2.9197	1.0910	2.2307	2.2307		1.7794	2.4773	3.0515	3.0515	2.4773
H6	2.9197	1.0910	2.2307	2.2307	1.7794		3.0515	2.4773	2.4773	3.0515
H7	2.1143	2.2397	1.0955	2.8449	2.4773	3.0515		1.7844	3.7801	3.3324
H8	2.1143	2.2397	1.0955	2.8449	3.0515	2.4773	1.7844		3.3324	3.7801
H9	2.1143	2.2397	2.8449	1.0955	3.0515	2.4773	3.7801	3.3324		1.7844
H10	2.1143	2.2397	2.8449	1.0955	2.4773	3.0515	3.3324	3.7801	1.7844

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.649		O1	C3	H7	111.810
O1	C3	H8	111.810		O1	C4	C2	91.649
O1	C4	H9	111.810		O1	C4	H10	111.810
C2	C3	H7	115.787		C2	C3	H8	115.787
C2	C4	H9	115.787		C2	C4	H10	115.787
C3	O1	C4	92.787		C3	C2	C4	83.915
C3	C2	H5	115.496		C3	C2	H6	115.496
C4	C2	H5	115.496		C4	C2	H6	115.496
H5	C2	H6	109.263		H7	C3	H8	109.042
H9	C4	H10	109.042

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at G3

	hartrees
Energy at 0K	-192.943539
Energy at 298.15K	-192.951185
HF Energy	-191.909378
Nuclear repulsion energy	129.438534

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 HF/6-31G*

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'	3308	3116	83.13
2	A'	3265	3076	74.10
3	A'	3258	3069	26.33
4	A'	3230	3043	12.34
5	A'	1704	1605	0.00
6	A'	1641	1546	1.88
7	A'	1535	1447	13.19
8	A'	1322	1246	0.42
9	A'	1273	1199	6.37
10	A'	1145	1079	20.68
11	A'	1029	970	31.44
12	A'	900	848	5.26
13	A'	828	780	0.00
14	A'	90	85	4.77
15	A"	3268	3079	0.00
16	A"	3222	3035	169.41
17	A"	1673	1576	7.58
18	A"	1449	1365	0.10
19	A"	1403	1322	6.89
20	A"	1349	1271	0.00
21	A"	1275	1201	0.00
22	A"	1173	1105	134.31
23	A"	1011	952	1.61
24	A"	907	854	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20627.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19435.6 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=FULL/6-31G*

A	B	C
0.40552	0.39181	0.22739

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.238	-1.047	0.000
C2	-0.064	1.069	0.000
C3	-0.064	-0.068	1.027
C4	-0.064	-0.068	-1.027
H5	0.861	1.647	0.000
H6	-0.920	1.747	0.000
H7	0.702	-0.051	1.808
H8	-1.044	-0.256	1.484
H9	0.702	-0.051	-1.808
H10	-1.044	-0.256	-1.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1380	1.4505	1.4505	2.7658	3.0243	2.1161	2.1142	2.1161	2.1142
C2	2.1380		1.5327	1.5327	1.0912	1.0915	2.2606	2.2179	2.2606	2.2179
C3	1.4505	1.5327		2.0539	2.2033	2.2542	1.0941	1.0973	2.9368	2.7018
C4	1.4505	1.5327	2.0539		2.2033	2.2542	2.9368	2.7018	1.0941	1.0973
H5	2.7658	1.0912	2.2033	2.2033		1.7842	2.4855	3.0750	2.4855	3.0750
H6	3.0243	1.0915	2.2542	2.2542	1.7842		3.0215	2.4959	3.0215	2.4959
H7	2.1161	2.2606	1.0941	2.9368	2.4855	3.0215		1.7873	3.6163	3.7318
H8	2.1142	2.2179	1.0973	2.7018	3.0750	2.4959	1.7873		3.7318	2.9677
H9	2.1161	2.2606	2.9368	1.0941	2.4855	3.0215	3.6163	3.7318		1.7873
H10	2.1142	2.2179	2.7018	1.0973	3.0750	2.4959	3.7318	2.9677	1.7873

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	90.982		O1	C3	H7	111.925
O1	C3	H8	110.560		O1	C4	C2	90.982
O1	C4	H9	111.925		O1	C4	H10	110.560
C2	C3	H7	118.098		C2	C3	H8	114.165
C2	C4	H9	118.098		C2	C4	H10	114.165
C3	O1	C4	91.586		C3	C2	C4	84.023
C3	C2	H5	112.855		C3	C2	H6	117.671
C4	C2	H5	112.855		C4	C2	H6	117.671
H5	C2	H6	109.800		H7	C3	H8	109.749
H9	C4	H10	109.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability