All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-192.564375
Energy at 298.15K
HF Energy	-191.922259
Nuclear repulsion energy	128.048093

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/6-31+G**

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	3159	2977	24.88
2	A1	3122	2942	1.24
3	A1	1600	1508	0.08
4	A1	1545	1456	2.52
5	A1	1421	1339	5.64
6	A1	1077	1014	7.38
7	A1	963	907	33.27
8	A1	826	778	4.20
9	A2	3171	2988	0.00
10	A2	1260	1187	0.00
11	A2	1183	1115	0.00
12	A2	859	810	0.00
13	B1	3221	3035	38.83
14	B1	3169	2986	58.60
15	B1	1225	1154	0.73
16	B1	1173	1105	3.60
17	B1	787	742	0.04
18	B1	78i	73i	5.32
19	B2	3116	2936	135.12
20	B2	1572	1482	3.14
21	B2	1349	1271	0.00
22	B2	1301	1226	8.75
23	B2	1082	1020	93.16
24	B2	976	920	4.59

Unscaled Zero Point Vibrational Energy (zpe) 19539.9 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 18412.5 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/6-31+G**

A	B	C
0.40257	0.39277	0.22412

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

Geometric Data calculated at CCD/6-31+G**

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	-1.075
C3	0.000	1.039	0.062
C4	0.000	-1.039	0.062
H5	0.888	0.000	-1.704
H6	-0.888	0.000	-1.704
H7	0.891	1.665	0.135
H8	-0.891	1.665	0.135
H9	-0.891	-1.665	0.135
H10	0.891	-1.665	0.135

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1471	1.4492	1.4492	2.9146	2.9146	2.1083	2.1083	2.1083	2.1083
C2	2.1471		1.5402	1.5402	1.0881	1.0881	2.2426	2.2426	2.2426	2.2426
C3	1.4492	1.5402		2.0781	2.2330	2.2330	1.0912	1.0912	2.8480	2.8480
C4	1.4492	1.5402	2.0781		2.2330	2.2330	2.8480	2.8480	1.0912	1.0912
H5	2.9146	1.0881	2.2330	2.2330		1.7758	2.4805	3.0524	3.0524	2.4805
H6	2.9146	1.0881	2.2330	2.2330	1.7758		3.0524	2.4805	2.4805	3.0524
H7	2.1083	2.2426	1.0912	2.8480	2.4805	3.0524		1.7816	3.7768	3.3302
H8	2.1083	2.2426	1.0912	2.8480	3.0524	2.4805	1.7816		3.3302	3.7768
H9	2.1083	2.2426	2.8480	1.0912	3.0524	2.4805	3.7768	3.3302		1.7816
H10	2.1083	2.2426	2.8480	1.0912	2.4805	3.0524	3.3302	3.7768	1.7816

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.770		O1	C3	H7	111.397
O1	C3	H8	111.397		O1	C4	C2	91.770
O1	C4	H9	111.397		O1	C4	H10	111.397
C2	C3	H7	115.868		C2	C3	H8	115.868
C2	C4	H9	115.868		C2	C4	H10	115.868
C3	O1	C4	91.609		C3	C2	C4	84.850
C3	C2	H5	115.257		C3	C2	H6	115.257
C4	C2	H5	115.257		C4	C2	H6	115.257
H5	C2	H6	109.376		H7	C3	H8	109.439
H9	C4	H10	109.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-192.564473
Energy at 298.15K	-192.571827
HF Energy	-191.921971
Nuclear repulsion energy	128.201401

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/6-31+G**

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'	3221	3035	39.02
2	A'	3175	2992	43.46
3	A'	3157	2975	25.25
4	A'	3116	2936	20.84
5	A'	1599	1507	0.11
6	A'	1544	1455	2.38
7	A'	1419	1337	5.25
8	A'	1231	1160	0.45
9	A'	1183	1114	4.68
10	A'	1079	1017	8.31
11	A'	960	904	29.88
12	A'	871	821	7.98
13	A'	742	699	0.56
14	A'	110	103	5.63
15	A"	3176	2993	15.40
16	A"	3110	2930	113.78
17	A"	1571	1480	2.88
18	A"	1349	1271	0.05
19	A"	1305	1230	7.70
20	A"	1252	1180	1.39
21	A"	1179	1111	0.61
22	A"	1074	1012	88.40
23	A"	976	920	2.71
24	A"	858	808	0.93

Unscaled Zero Point Vibrational Energy (zpe) 19627.9 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 18495.3 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 CCD/6-31+G**

A	B	C
0.40311	0.39291	0.22603

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.194	-1.052	0.000
C2	-0.052	1.072	0.000
C3	-0.052	-0.067	1.034
C4	-0.052	-0.067	-1.034
H5	0.863	1.661	0.000
H6	-0.914	1.737	0.000
H7	0.738	-0.065	1.785
H8	-1.017	-0.237	1.520
H9	0.738	-0.065	-1.785
H10	-1.017	-0.237	-1.520

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1390	1.4495	1.4495	2.7943	3.0015	2.1109	2.1070	2.1109	2.1070
C2	2.1390		1.5390	1.5390	1.0884	1.0881	2.2590	2.2258	2.2590	2.2258
C3	1.4495	1.5390		2.0686	2.2122	2.2512	1.0900	1.0928	2.9276	2.7351
C4	1.4495	1.5390	2.0686		2.2122	2.2512	2.9276	2.7351	1.0900	1.0928
H5	2.7943	1.0884	2.2122	2.2122		1.7788	2.4855	3.0733	2.4855	3.0733
H6	3.0015	1.0881	2.2512	2.2512	1.7788		3.0268	2.4936	3.0268	2.4936
H7	2.1109	2.2590	1.0900	2.9276	2.4855	3.0268		1.7833	3.5690	3.7452
H8	2.1070	2.2258	1.0928	2.7351	3.0733	2.4936	1.7833		3.7452	3.0391
H9	2.1109	2.2590	2.9276	1.0900	2.4855	3.0268	3.5690	3.7452		1.7833
H10	2.1070	2.2258	2.7351	1.0928	3.0733	2.4936	3.7452	3.0391	1.7833

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.360		O1	C3	H7	111.668
O1	C3	H8	111.174		O1	C4	C2	91.360
O1	C4	H9	111.668		O1	C4	H10	111.174
C2	C3	H7	117.446		C2	C3	H8	114.430
C2	C4	H9	117.446		C2	C4	H10	114.430
C3	O1	C4	91.051		C3	C2	C4	84.450
C3	C2	H5	113.591		C3	C2	H6	116.900
C4	C2	H5	113.591		C4	C2	H6	116.900
H5	C2	H6	109.626		H7	C3	H8	109.566
H9	C4	H10	109.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability