All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at B2PLYP=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.040422
Energy at 298.15K
HF Energy	-192.773114
Nuclear repulsion energy	128.278932

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 B2PLYP=FULL/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	3105	2979	26.17
2	A1	3058	2934	0.14
3	A1	1559	1496	0.02
4	A1	1511	1449	3.53
5	A1	1382	1326	1.42
6	A1	1049	1006	4.92
7	A1	924	886	34.68
8	A1	810	777	6.43
9	A2	3094	2969	0.00
10	A2	1251	1200	0.00
11	A2	1172	1124	0.00
12	A2	843	809	0.00
13	B1	3158	3030	31.25
14	B1	3092	2967	58.47
15	B1	1211	1162	0.12
16	B1	1154	1108	2.23
17	B1	772	741	0.21
18	B1	50i	47i	4.24
19	B2	3050	2926	145.93
20	B2	1531	1469	0.74
21	B2	1324	1270	0.10
22	B2	1270	1219	7.84
23	B2	1030	988	92.45
24	B2	952	913	7.45

Unscaled Zero Point Vibrational Energy (zpe) 19126.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18349.6 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 B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.40390	0.39437	0.22495

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.071
C2	0.000	0.000	-1.072
C3	0.000	1.037	0.061
C4	0.000	-1.037	0.061
H5	0.886	0.000	-1.698
H6	-0.886	0.000	-1.698
H7	0.889	1.662	0.132
H8	-0.889	1.662	0.132
H9	-0.889	-1.662	0.132
H10	0.889	-1.662	0.132

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1431	1.4479	1.4479	2.9075	2.9075	2.1063	2.1063	2.1063	2.1063
C2	2.1431		1.5361	1.5361	1.0850	1.0850	2.2370	2.2370	2.2370	2.2370
C3	1.4479	1.5361		2.0746	2.2261	2.2261	1.0894	1.0894	2.8433	2.8433
C4	1.4479	1.5361	2.0746		2.2261	2.2261	2.8433	2.8433	1.0894	1.0894
H5	2.9075	1.0850	2.2261	2.2261		1.7723	2.4724	3.0439	3.0439	2.4724
H6	2.9075	1.0850	2.2261	2.2261	1.7723		3.0439	2.4724	2.4724	3.0439
H7	2.1063	2.2370	1.0894	2.8433	2.4724	3.0439		1.7789	3.7707	3.3247
H8	2.1063	2.2370	1.0894	2.8433	3.0439	2.4724	1.7789		3.3247	3.7707
H9	2.1063	2.2370	2.8433	1.0894	3.0439	2.4724	3.7707	3.3247		1.7789
H10	2.1063	2.2370	2.8433	1.0894	2.4724	3.0439	3.3247	3.7707	1.7789

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.763		O1	C3	H7	111.438
O1	C3	H8	111.438		O1	C4	C2	91.763
O1	C4	H9	111.438		O1	C4	H10	111.438
C2	C3	H7	115.822		C2	C3	H8	115.822
C2	C4	H9	115.822		C2	C4	H10	115.822
C3	O1	C4	91.519		C3	C2	C4	84.955
C3	C2	H5	115.187		C3	C2	H6	115.187
C4	C2	H5	115.187		C4	C2	H6	115.187
H5	C2	H6	109.517		H7	C3	H8	109.460
H9	C4	H10	109.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.040438
Energy at 298.15K	-193.047688
HF Energy	-192.773042
Nuclear repulsion energy	128.345938

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 B2PLYP=FULL/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'	3158	3029	32.01
2	A'	3105	2979	29.70
3	A'	3095	2970	42.62
4	A'	3054	2930	14.75
5	A'	1558	1495	0.05
6	A'	1510	1449	3.51
7	A'	1381	1325	1.37
8	A'	1214	1165	0.10
9	A'	1158	1111	2.58
10	A'	1050	1007	5.34
11	A'	923	886	32.94
12	A'	834	801	7.83
13	A'	747	716	0.96
14	A'	71	68	4.31
15	A"	3098	2972	12.03
16	A"	3047	2923	130.69
17	A"	1530	1468	0.70
18	A"	1323	1269	0.12
19	A"	1275	1224	5.94
20	A"	1244	1194	2.13
21	A"	1170	1122	0.21
22	A"	1026	984	90.71
23	A"	953	915	6.07
24	A"	842	808	0.66

Unscaled Zero Point Vibrational Energy (zpe) 19183.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18404.3 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 B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.40425	0.39436	0.22578

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.127	-1.063	0.000
C2	-0.034	1.071	0.000
C3	-0.034	-0.063	1.035
C4	-0.034	-0.063	-1.035
H5	0.870	1.670	0.000
H6	-0.902	1.722	0.000
H7	0.792	-0.081	1.743
H8	-0.975	-0.196	1.570
H9	0.792	-0.081	-1.743
H10	-0.975	-0.196	-1.570

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1399	1.4482	1.4482	2.8324	2.9692	2.1081	2.1053	2.1081	2.1053
C2	2.1399		1.5353	1.5353	1.0853	1.0850	2.2470	2.2262	2.2470	2.2262
C3	1.4482	1.5353		2.0703	2.2123	2.2387	1.0885	1.0905	2.8985	2.7732
C4	1.4482	1.5353	2.0703		2.2123	2.2387	2.8985	2.7732	1.0885	1.0905
H5	2.8324	1.0853	2.2123	2.2123		1.7733	2.4723	3.0586	2.4723	3.0586
H6	2.9692	1.0850	2.2387	2.2387	1.7733		3.0268	2.4800	3.0268	2.4800
H7	2.1081	2.2470	1.0885	2.8985	2.4723	3.0268		1.7796	3.4859	3.7570
H8	2.1053	2.2262	1.0905	2.7732	3.0586	2.4800	1.7796		3.7570	3.1405
H9	2.1081	2.2470	2.8985	1.0885	2.4723	3.0268	3.4859	3.7570		1.7796
H10	2.1053	2.2262	2.7732	1.0905	3.0586	2.4800	3.7570	3.1405	1.7796

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.605		O1	C3	H7	111.627
O1	C3	H8	111.269		O1	C4	C2	91.605
O1	C4	H9	111.627		O1	C4	H10	111.269
C2	C3	H7	116.797		C2	C3	H8	114.894
C2	C4	H9	116.797		C2	C4	H10	114.894
C3	O1	C4	91.249		C3	C2	C4	84.784
C3	C2	H5	114.074		C3	C2	H6	116.314
C4	C2	H5	114.074		C4	C2	H6	116.314
H5	C2	H6	109.589		H7	C3	H8	109.515
H9	C4	H10	109.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability