All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CCD/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.765116
Energy at 298.15K
HF Energy	-191.982681
Nuclear repulsion energy	128.421977

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 CCD/aug-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	3117	2983	21.96
2	A1	3074	2941	0.27
3	A1	1571	1504	0.02
4	A1	1518	1452	3.63
5	A1	1402	1342	2.31
6	A1	1073	1027	9.18
7	A1	960	919	31.85
8	A1	827	791	5.33
9	A2	3117	2983	0.00
10	A2	1251	1198	0.00
11	A2	1186	1135	0.00
12	A2	842	806	0.00
13	B1	3177	3040	28.98
14	B1	3116	2982	51.49
15	B1	1220	1168	0.00
16	B1	1170	1120	3.22
17	B1	770	737	0.15
18	B1	45i	43i	4.80
19	B2	3067	2935	126.70
20	B2	1543	1477	0.65
21	B2	1339	1282	0.20
22	B2	1279	1224	7.60
23	B2	1083	1037	93.89
24	B2	961	920	3.24

Unscaled Zero Point Vibrational Energy (zpe) 19309.4 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 18479.1 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 CCD/aug-cc-pVTZ

A	B	C
0.40493	0.39487	0.22553

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

Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.066
C2	0.000	0.000	-1.075
C3	0.000	1.035	0.065
C4	0.000	-1.035	0.065
H5	0.888	0.000	-1.700
H6	-0.888	0.000	-1.700
H7	0.890	1.661	0.135
H8	-0.890	1.661	0.135
H9	-0.890	-1.661	0.135
H10	0.890	-1.661	0.135

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1409	1.4401	1.4401	2.9054	2.9054	2.1019	2.1019	2.1019	2.1019
C2	2.1409		1.5398	1.5398	1.0864	1.0864	2.2398	2.2398	2.2398	2.2398
C3	1.4401	1.5398		2.0705	2.2309	2.2309	1.0906	1.0906	2.8404	2.8404
C4	1.4401	1.5398	2.0705		2.2309	2.2309	2.8404	2.8404	1.0906	1.0906
H5	2.9054	1.0864	2.2309	2.2309		1.7767	2.4756	3.0484	3.0484	2.4756
H6	2.9054	1.0864	2.2309	2.2309	1.7767		3.0484	2.4756	2.4756	3.0484
H7	2.1019	2.2398	1.0906	2.8404	2.4756	3.0484		1.7810	3.7693	3.3220
H8	2.1019	2.2398	1.0906	2.8404	3.0484	2.4756	1.7810		3.3220	3.7693
H9	2.1019	2.2398	2.8404	1.0906	3.0484	2.4756	3.7693	3.3220		1.7810
H10	2.1019	2.2398	2.8404	1.0906	2.4756	3.0484	3.3220	3.7693	1.7810

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.790		O1	C3	H7	111.568
O1	C3	H8	111.568		O1	C4	C2	91.790
O1	C4	H9	111.568		O1	C4	H10	111.568
C2	C3	H7	115.691		C2	C3	H8	115.691
C2	C4	H9	115.691		C2	C4	H10	115.691
C3	O1	C4	91.925		C3	C2	C4	84.494
C3	C2	H5	115.223		C3	C2	H6	115.223
C4	C2	H5	115.223		C4	C2	H6	115.223
H5	C2	H6	109.706		H7	C3	H8	109.469
H9	C4	H10	109.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.765128
Energy at 298.15K	-192.772396
HF Energy	-191.982596
Nuclear repulsion energy	128.478446

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 CCD/aug-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'	3176	3040	29.33
2	A'	3120	2986	38.33
3	A'	3114	2980	28.24
4	A'	3071	2939	8.71
5	A'	1571	1503	0.05
6	A'	1517	1452	3.60
7	A'	1402	1341	2.28
8	A'	1223	1170	0.07
9	A'	1173	1122	3.55
10	A'	1074	1028	9.49
11	A'	959	918	30.95
12	A'	845	809	6.01
13	A'	751	719	0.58
14	A'	63	60	4.83
15	A"	3120	2986	6.75
16	A"	3064	2933	117.77
17	A"	1542	1476	0.62
18	A"	1339	1281	0.22
19	A"	1282	1227	6.36
20	A"	1247	1193	1.49
21	A"	1184	1134	0.21
22	A"	1080	1034	92.11
23	A"	962	920	2.68
24	A"	842	806	0.32

Unscaled Zero Point Vibrational Energy (zpe) 19360.5 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 18528.0 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 CCD/aug-cc-pVTZ

A	B	C
0.40528	0.39480	0.22622

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

Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.115	-1.059	0.000
C2	-0.031	1.074	0.000
C3	-0.031	-0.067	1.033
C4	-0.031	-0.067	-1.033
H5	0.875	1.675	0.000
H6	-0.902	1.723	0.000
H7	0.802	-0.089	1.736
H8	-0.969	-0.193	1.577
H9	0.802	-0.089	-1.736
H10	-0.969	-0.193	-1.577

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1383	1.4402	1.4402	2.8372	2.9626	2.1034	2.1007	2.1034	2.1007
C2	2.1383		1.5393	1.5393	1.0867	1.0864	2.2494	2.2298	2.2494	2.2298
C3	1.4402	1.5393		2.0667	2.2182	2.2429	1.0898	1.0916	2.8916	2.7763
C4	1.4402	1.5393	2.0667		2.2182	2.2429	2.8916	2.7763	1.0898	1.0916
H5	2.8372	1.0867	2.2182	2.2182		1.7777	2.4756	3.0618	2.4756	3.0618
H6	2.9626	1.0864	2.2429	2.2429	1.7777		3.0334	2.4823	3.0334	2.4823
H7	2.1034	2.2494	1.0898	2.8916	2.4756	3.0334		1.7816	3.4711	3.7575
H8	2.1007	2.2298	1.0916	2.7763	3.0618	2.4823	1.7816		3.7575	3.1531
H9	2.1034	2.2494	2.8916	1.0898	2.4756	3.0334	3.4711	3.7575		1.7816
H10	2.1007	2.2298	2.7763	1.0916	3.0618	2.4823	3.7575	3.1531	1.7816

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.667		O1	C3	H7	111.734
O1	C3	H8	111.398		O1	C4	C2	91.667
O1	C4	H9	111.734		O1	C4	H10	111.398
C2	C3	H7	116.602		C2	C3	H8	114.825
C2	C4	H9	116.602		C2	C4	H10	114.825
C3	O1	C4	91.697		C3	C2	C4	84.334
C3	C2	H5	114.177		C3	C2	H6	116.277
C4	C2	H5	114.177		C4	C2	H6	116.277
H5	C2	H6	109.780		H7	C3	H8	109.518
H9	C4	H10	109.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability