CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	CS	¹A^'

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-192.084005
Energy at 298.15K
HF Energy	-192.084005
Nuclear repulsion energy	128.717186

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2981	17.68
2	A₁	2950	2895	0.53
3	A₁	1498	1470	0.05
4	A₁	1434	1407	4.11
5	A₁	1341	1316	1.47
6	A₁	1079	1059	7.35
7	A₁	951	933	23.56
8	A₁	795	780	2.97
9	A₂	2983	2927	0.00
10	A₂	1192	1170	0.00
11	A₂	1135	1114	0.00
12	A₂	815	800	0.00
13	B₁	3099	3041	13.25
14	B₁	2983	2927	87.13
15	B₁	1147	1126	1.43
16	B₁	1112	1092	0.53
17	B₁	743	729	0.76
18	B₁	64i	63i	1.54
19	B₂	2937	2882	158.26
20	B₂	1463	1435	2.32
21	B₂	1266	1243	0.06
22	B₂	1215	1192	15.24
23	B₂	1088	1068	107.52
24	B₂	960	942	4.12

Unscaled Zero Point Vibrational Energy (zpe) 18579.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 18232.1 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 LSDA/6-31G**

A	B	C
0.40896	0.39607	0.22765

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.064
C2	0.000	0.000	-1.068
C3	0.000	1.023	0.066
C4	0.000	-1.023	0.066
H5	0.896	0.000	-1.706
H6	-0.896	0.000	-1.706
H7	0.898	1.670	0.127
H8	-0.898	1.670	0.127
H9	-0.898	-1.670	0.127
H10	0.898	-1.670	0.127

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1321	1.4292	1.4292	2.9116	2.9116	2.1149	2.1149	2.1149	2.1149
C2	2.1321		1.5271	1.5271	1.1000	1.1000	2.2414	2.2414	2.2414	2.2414
C3	1.4292	1.5271		2.0457	2.2337	2.2337	1.1084	1.1084	2.8393	2.8393
C4	1.4292	1.5271	2.0457		2.2337	2.2337	2.8393	2.8393	1.1084	1.1084
H5	2.9116	1.1000	2.2337	2.2337		1.7917	2.4801	3.0607	3.0607	2.4801
H6	2.9116	1.1000	2.2337	2.2337	1.7917		3.0607	2.4801	2.4801	3.0607
H7	2.1149	2.2414	1.1084	2.8393	2.4801	3.0607		1.7954	3.7922	3.3402
H8	2.1149	2.2414	1.1084	2.8393	3.0607	2.4801	1.7954		3.3402	3.7922
H9	2.1149	2.2414	2.8393	1.1084	3.0607	2.4801	3.7922	3.3402		1.7954
H10	2.1149	2.2414	2.8393	1.1084	2.4801	3.0607	3.3402	3.7922	1.7954

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.249	O1	C3	H7	112.290
O1	C3	H8	112.290	O1	C4	C2	92.249
O1	C4	H9	112.290	O1	C4	H10	112.290
C2	C3	H7	115.607	C2	C3	H8	115.607
C2	C4	H9	115.607	C2	C4	H10	115.607
C3	O1	C4	91.397	C3	C2	C4	84.105
C3	C2	H5	115.522	C3	C2	H6	115.522
C4	C2	H5	115.522	C4	C2	H6	115.522
H5	C2	H6	109.063	H7	C3	H8	108.173
H9	C4	H10	108.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.439
2	C	-0.351
3	C	-0.010
4	C	-0.010
5	H	0.148
6	H	0.148
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.876	1.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.047	0.000	0.000
y	0.000	-22.969	0.000
z	0.000	0.000	-27.264

Traceless
	x	y	z
x	1.069	0.000	0.000
y	0.000	2.686	0.000
z	0.000	0.000	-3.755

Polar
3z²-r²	-7.511
x²-y²	-1.078
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.869	0.000	0.000
y	0.000	5.804	0.000
z	0.000	0.000	4.555

<r²> (average value of r²) Å²

<r²>	65.847
(<r²>)^1/2	8.115

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-192.084047
Energy at 298.15K	-192.091279
HF Energy	-192.084047
Nuclear repulsion energy	128.871887

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3041	14.65
2	A'	3035	2978	19.31
3	A'	2997	2941	49.39
4	A'	2937	2883	39.56
5	A'	1494	1466	0.32
6	A'	1432	1405	4.05
7	A'	1338	1313	1.45
8	A'	1158	1136	0.82
9	A'	1120	1099	1.77
10	A'	1080	1060	8.52
11	A'	945	927	22.41
12	A'	833	818	5.78
13	A'	701	687	1.06
14	A'	100	98	2.21
15	A"	2997	2941	27.53
16	A"	2926	2871	119.65
17	A"	1459	1432	1.75
18	A"	1265	1241	0.00
19	A"	1219	1196	12.17
20	A"	1185	1163	3.76
21	A"	1130	1109	0.30
22	A"	1077	1056	100.38
23	A"	957	939	2.23
24	A"	815	800	1.10

Unscaled Zero Point Vibrational Energy (zpe) 18648.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 18299.8 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 LSDA/6-31G**

A	B	C
0.40979	0.39584	0.22970

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.197	-1.045	0.000
C2	-0.052	1.066	0.000
C3	-0.052	-0.071	1.018
C4	-0.052	-0.071	-1.018
H5	0.876	1.657	0.000
H6	-0.918	1.744	0.000
H7	0.736	-0.061	1.794
H8	-1.032	-0.230	1.516
H9	0.736	-0.061	-1.794
H10	-1.032	-0.230	-1.516

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1248	1.4299	1.4299	2.7856	3.0032	2.1155	2.1148	2.1155	2.1148
C2	2.1248		1.5260	1.5260	1.1004	1.1001	2.2599	2.2215	2.2599	2.2215
C3	1.4299	1.5260		2.0353	2.2102	2.2542	1.1063	1.1106	2.9197	2.7208
C4	1.4299	1.5260	2.0353		2.2102	2.2542	2.9197	2.7208	1.1063	1.1106
H5	2.7856	1.1004	2.2102	2.2102		1.7959	2.4875	3.0818	2.4875	3.0818
H6	3.0032	1.1001	2.2542	2.2542	1.7959		3.0350	2.4911	3.0350	2.4911
H7	2.1155	2.2599	1.1063	2.9197	2.4875	3.0350		1.7983	3.5871	3.7559
H8	2.1148	2.2215	1.1106	2.7208	3.0818	2.4911	1.7983		3.7559	3.0312
H9	2.1155	2.2599	2.9197	1.1063	2.4875	3.0350	3.5871	3.7559		1.7983
H10	2.1148	2.2215	2.7208	1.1106	3.0818	2.4911	3.7559	3.0312	1.7983

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.858	O1	C3	H7	112.424
O1	C3	H8	112.084	O1	C4	C2	91.858
O1	C4	H9	112.424	O1	C4	H10	112.084
C2	C3	H7	117.418	C2	C3	H8	113.899
C2	C4	H9	117.418	C2	C4	H10	113.899
C3	O1	C4	90.749	C3	C2	C4	83.658
C3	C2	H5	113.618	C3	C2	H6	117.357
C4	C2	H5	113.618	C4	C2	H6	117.357
H5	C2	H6	109.400	H7	C3	H8	108.421
H9	C4	H10	108.421

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.435
2	C	-0.343
3	C	-0.015
4	C	-0.015
5	H	0.151
6	H	0.143
7	H	0.133
8	H	0.124
9	H	0.133
10	H	0.124

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.321	1.819	0.000	1.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.208	0.553	0.000
y	0.553	-27.180	0.000
z	0.000	0.000	-22.898

Traceless
	x	y	z
x	0.831	0.553	0.000
y	0.553	-3.627	0.000
z	0.000	0.000	2.796

Polar
3z²-r²	5.592
x²-y²	2.972
xy	0.553
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.902	0.017	0.000
y	0.017	4.579	0.000
z	0.000	0.000	5.795

<r²> (average value of r²) Å²

<r²>	65.609
(<r²>)^1/2	8.100

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: LSDA/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: LSDA/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)