All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-192.425859
Energy at 298.15K	-192.433104
HF Energy	-191.908907
Nuclear repulsion energy	128.773982

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 CID/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	3203	2959	21.00
2	A1	3163	2922	3.89
3	A1	1645	1519	0.00
4	A1	1586	1465	2.59
5	A1	1467	1355	5.91
6	A1	1117	1032	10.44
7	A1	1003	927	30.08
8	A1	856	790	4.48
9	A2	3206	2961	0.00
10	A2	1299	1200	0.00
11	A2	1224	1131	0.00
12	A2	884	816	0.00
13	B1	3259	3011	39.56
14	B1	3205	2960	73.82
15	B1	1266	1169	0.99
16	B1	1215	1122	3.48
17	B1	807	746	0.11
18	B1	18	17	4.10
19	B2	3154	2913	133.56
20	B2	1615	1492	4.18
21	B2	1386	1280	0.18
22	B2	1343	1240	10.05
23	B2	1132	1046	106.07
24	B2	1003	927	2.98

Unscaled Zero Point Vibrational Energy (zpe) 20026.8 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 18498.8 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 CID/6-31G*

A	B	C
0.40747	0.39701	0.22686

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.063
C2	0.000	0.000	-1.071
C3	0.000	1.031	0.066
C4	0.000	-1.031	0.066
H5	0.886	0.000	-1.701
H6	-0.886	0.000	-1.701
H7	0.888	1.660	0.135
H8	-0.888	1.660	0.135
H9	-0.888	-1.660	0.135
H10	0.888	-1.660	0.135

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1338	1.4339	1.4339	2.9020	2.9020	2.0988	2.0988	2.0988	2.0988
C2	2.1338		1.5346	1.5346	1.0871	1.0871	2.2360	2.2360	2.2360	2.2360
C3	1.4339	1.5346		2.0615	2.2290	2.2290	1.0907	1.0907	2.8345	2.8345
C4	1.4339	1.5346	2.0615		2.2290	2.2290	2.8345	2.8345	1.0907	1.0907
H5	2.9020	1.0871	2.2290	2.2290		1.7725	2.4751	3.0454	3.0454	2.4751
H6	2.9020	1.0871	2.2290	2.2290	1.7725		3.0454	2.4751	2.4751	3.0454
H7	2.0988	2.2360	1.0907	2.8345	2.4751	3.0454		1.7762	3.7655	3.3203
H8	2.0988	2.2360	1.0907	2.8345	3.0454	2.4751	1.7762		3.3203	3.7655
H9	2.0988	2.2360	2.8345	1.0907	3.0454	2.4751	3.7655	3.3203		1.7762
H10	2.0988	2.2360	2.8345	1.0907	2.4751	3.0454	3.3203	3.7655	1.7762

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.846		O1	C3	H7	111.754
O1	C3	H8	111.754		O1	C4	C2	91.846
O1	C4	H9	111.754		O1	C4	H10	111.754
C2	C3	H7	115.764		C2	C3	H8	115.764
C2	C4	H9	115.764		C2	C4	H10	115.764
C3	O1	C4	91.915		C3	C2	C4	84.392
C3	C2	H5	115.407		C3	C2	H6	115.407
C4	C2	H5	115.407		C4	C2	H6	115.407
H5	C2	H6	109.221		H7	C3	H8	109.023
H9	C4	H10	109.023

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-192.425859
Energy at 298.15K	-192.433098
HF Energy	-191.908904
Nuclear repulsion energy	128.775159

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 CID/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'	3259	3010	39.99
2	A'	3205	2960	73.29
3	A'	3203	2958	20.98
4	A'	3164	2922	3.93
5	A'	1645	1519	0.00
6	A'	1586	1465	2.58
7	A'	1466	1355	5.89
8	A'	1266	1169	0.99
9	A'	1215	1122	3.48
10	A'	1117	1032	10.35
11	A'	1003	927	30.16
12	A'	855	790	4.49
13	A'	807	746	0.12
14	A'	15	14	4.10
15	A"	3206	2961	0.00
16	A"	3154	2914	133.44
17	A"	1615	1492	4.16
18	A"	1386	1280	0.17
19	A"	1343	1241	10.03
20	A"	1299	1200	0.00
21	A"	1224	1131	0.00
22	A"	1132	1045	106.00
23	A"	1004	927	3.02
24	A"	884	816	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20026.1 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 18498.1 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 CID/6-31G*

A	B	C
0.40748	0.39702	0.22687

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.063	0.000
C2	-0.000	1.071	0.000
C3	-0.000	-0.066	1.031
C4	-0.000	-0.066	-1.031
H5	0.886	1.701	0.000
H6	-0.886	1.701	0.000
H7	0.888	-0.135	1.660
H8	-0.888	-0.135	1.660
H9	0.888	-0.135	-1.660
H10	-0.888	-0.135	-1.660

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1337	1.4341	1.4341	2.9020	2.9022	2.0987	2.0987	2.0987	2.0987
C2	2.1337		1.5344	1.5344	1.0872	1.0872	2.2359	2.2359	2.2359	2.2359
C3	1.4341	1.5344		2.0615	2.2289	2.2290	1.0906	1.0906	2.8344	2.8343
C4	1.4341	1.5344	2.0615		2.2289	2.2290	2.8344	2.8343	1.0906	1.0906
H5	2.9020	1.0872	2.2289	2.2289		1.7723	2.4751	3.0454	2.4751	3.0454
H6	2.9022	1.0872	2.2290	2.2290	1.7723		3.0454	2.4752	3.0454	2.4752
H7	2.0987	2.2359	1.0906	2.8344	2.4751	3.0454		1.7762	3.3202	3.7653
H8	2.0987	2.2359	1.0906	2.8343	3.0454	2.4752	1.7762		3.7653	3.3198
H9	2.0987	2.2359	2.8344	1.0906	2.4751	3.0454	3.3202	3.7653		1.7762
H10	2.0987	2.2359	2.8343	1.0906	3.0454	2.4752	3.7653	3.3198	1.7762

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.845		O1	C3	H7	111.738
O1	C3	H8	111.738		O1	C4	C2	91.845
O1	C4	H9	111.738		O1	C4	H10	111.738
C2	C3	H7	115.772		C2	C3	H8	115.770
C2	C4	H9	115.772		C2	C4	H10	115.770
C3	O1	C4	91.905		C3	C2	C4	84.406
C3	C2	H5	115.410		C3	C2	H6	115.415
C4	C2	H5	115.410		C4	C2	H6	115.415
H5	C2	H6	109.197		H7	C3	H8	109.037
H9	C4	H10	109.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability