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/6-31+G**

	hartrees
Energy at 0K	-192.093771
Energy at 298.15K
HF Energy	-192.093771
Nuclear repulsion energy	128.536202

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	2987	20.21
2	A₁	2957	2913	0.02
3	A₁	1481	1459	0.12
4	A₁	1426	1404	6.86
5	A₁	1325	1305	0.70
6	A₁	1068	1052	8.19
7	A₁	944	930	31.94
8	A₁	790	778	3.79
9	A₂	2995	2950	0.00
10	A₂	1185	1167	0.00
11	A₂	1126	1109	0.00
12	A₂	811	799	0.00
13	B₁	3094	3047	13.91
14	B₁	2994	2949	71.87
15	B₁	1143	1126	0.63
16	B₁	1107	1090	1.27
17	B₁	745	734	0.92
18	B₁	83i	82i	2.84
19	B₂	2947	2903	156.92
20	B₂	1448	1427	0.41
21	B₂	1263	1244	0.24
22	B₂	1211	1193	19.46
23	B₂	1074	1058	105.67
24	B₂	957	942	4.33

Unscaled Zero Point Vibrational Energy (zpe) 18519.6 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 18241.8 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/6-31+G**

A	B	C
0.40742	0.39526	0.22702

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.065
C2	0.000	0.000	-1.069
C3	0.000	1.026	0.064
C4	0.000	-1.026	0.064
H5	0.897	0.000	-1.707
H6	-0.897	0.000	-1.707
H7	0.900	1.668	0.134
H8	-0.900	1.668	0.134
H9	-0.900	-1.668	0.134
H10	0.900	-1.668	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1342	1.4339	1.4339	2.9136	2.9136	2.1118	2.1118	2.1118	2.1118
C2	2.1342		1.5284	1.5284	1.1005	1.1005	2.2446	2.2446	2.2446	2.2446
C3	1.4339	1.5284		2.0525	2.2344	2.2344	1.1074	1.1074	2.8414	2.8414
C4	1.4339	1.5284	2.0525		2.2344	2.2344	2.8414	2.8414	1.1074	1.1074
H5	2.9136	1.1005	2.2344	2.2344		1.7932	2.4840	3.0655	3.0655	2.4840
H6	2.9136	1.1005	2.2344	2.2344	1.7932		3.0655	2.4840	2.4840	3.0655
H7	2.1118	2.2446	1.1074	2.8414	2.4840	3.0655		1.7997	3.7904	3.3359
H8	2.1118	2.2446	1.1074	2.8414	3.0655	2.4840	1.7997		3.3359	3.7904
H9	2.1118	2.2446	2.8414	1.1074	3.0655	2.4840	3.7904	3.3359		1.7997
H10	2.1118	2.2446	2.8414	1.1074	2.4840	3.0655	3.3359	3.7904	1.7997

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.122	O1	C3	H7	111.753
O1	C3	H8	111.753	O1	C4	C2	92.122
O1	C4	H9	111.753	O1	C4	H10	111.753
C2	C3	H7	115.840	C2	C3	H8	115.840
C2	C4	H9	115.840	C2	C4	H10	115.840
C3	O1	C4	91.399	C3	C2	C4	84.356
C3	C2	H5	115.447	C3	C2	H6	115.447
C4	C2	H5	115.447	C4	C2	H6	115.447
H5	C2	H6	109.126	H7	C3	H8	108.692
H9	C4	H10	108.692

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.342
2	C	-0.365
3	C	-0.172
4	C	-0.172
5	H	0.190
6	H	0.190
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168

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	-2.115	2.115
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.495	0.000	0.000
y	0.000	-23.361	0.000
z	0.000	0.000	-28.438

Traceless
	x	y	z
x	1.405	0.000	0.000
y	0.000	3.105	0.000
z	0.000	0.000	-4.510

Polar
3z²-r²	-9.019
x²-y²	-1.134
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	5.311	0.000	0.000
y	0.000	6.337	0.000
z	0.000	0.000	5.399

<r²> (average value of r²) Å²

<r²>	66.379
(<r²>)^1/2	8.147

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-192.093901
Energy at 298.15K	-192.101157
HF Energy	-192.093901
Nuclear repulsion energy	128.746710

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3046	16.05
2	A'	3029	2984	23.43
3	A'	3009	2964	34.03
4	A'	2942	2898	43.63
5	A'	1477	1455	0.32
6	A'	1423	1402	6.70
7	A'	1320	1301	0.61
8	A'	1156	1139	0.15
9	A'	1116	1099	3.07
10	A'	1070	1054	10.13
11	A'	937	923	28.84
12	A'	838	825	8.81
13	A'	693	683	1.12
14	A'	120	118	3.56
15	A"	3011	2966	28.86
16	A"	2933	2889	114.12
17	A"	1444	1422	0.15
18	A"	1260	1241	0.70
19	A"	1215	1197	14.46
20	A"	1175	1157	5.78
21	A"	1119	1102	0.66
22	A"	1060	1044	96.30
23	A"	953	938	1.76
24	A"	811	799	1.34

Unscaled Zero Point Vibrational Energy (zpe) 18601.0 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 18322.0 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 LSDA/6-31+G**

A	B	C
0.40854	0.39500	0.22976

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.227	-1.039	0.000
C2	-0.061	1.066	0.000
C3	-0.061	-0.071	1.019
C4	-0.061	-0.071	-1.019
H5	0.871	1.652	0.000
H6	-0.925	1.747	0.000
H7	0.713	-0.057	1.809
H8	-1.050	-0.257	1.486
H9	0.713	-0.057	-1.809
H10	-1.050	-0.257	-1.486

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1242	1.4347	1.4347	2.7670	3.0151	2.1143	2.1100	2.1143	2.1100
C2	2.1242		1.5269	1.5269	1.1011	1.1006	2.2653	2.2223	2.2653	2.2223
C3	1.4347	1.5269		2.0385	2.2084	2.2566	1.1053	1.1100	2.9319	2.7002
C4	1.4347	1.5269	2.0385		2.2084	2.2566	2.9319	2.7002	1.1053	1.1100
H5	2.7670	1.1011	2.2084	2.2084		1.7986	2.4940	3.0899	2.4940	3.0899
H6	3.0151	1.1006	2.2566	2.2566	1.7986		3.0349	2.4986	3.0349	2.4986
H7	2.1143	2.2653	1.1053	2.9319	2.4940	3.0349		1.8033	3.6177	3.7423
H8	2.1100	2.2223	1.1100	2.7002	3.0899	2.4986	1.8033		3.7423	2.9722
H9	2.1143	2.2653	2.9319	1.1053	2.4940	3.0349	3.6177	3.7423		1.8033
H10	2.1100	2.2223	2.7002	1.1100	3.0899	2.4986	3.7423	2.9722	1.8033

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.605	O1	C3	H7	112.050
O1	C3	H8	111.388	O1	C4	C2	91.605
O1	C4	H9	112.050	O1	C4	H10	111.388
C2	C3	H7	117.884	C2	C3	H8	113.935
C2	C4	H9	117.884	C2	C4	H10	113.935
C3	O1	C4	90.539	C3	C2	C4	83.752
C3	C2	H5	113.365	C3	C2	H6	117.457
C4	C2	H5	113.365	C4	C2	H6	117.457
H5	C2	H6	109.557	H7	C3	H8	108.985
H9	C4	H10	108.985

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.333
2	C	-0.357
3	C	-0.182
4	C	-0.182
5	H	0.191
6	H	0.187
7	H	0.172
8	H	0.167
9	H	0.172
10	H	0.167

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

	x	y	z	Total
	-0.453	2.032	0.000	2.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.781	0.782	0.000
y	0.782	-28.275	0.000
z	0.000	0.000	-23.265

Traceless
	x	y	z
x	0.989	0.782	0.000
y	0.782	-4.252	0.000
z	0.000	0.000	3.263

Polar
3z²-r²	6.527
x²-y²	3.494
xy	0.782
xz	0.000
yz	0.000

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

	x	y	z
x	5.429	-0.040	0.000
y	-0.040	5.446	0.000
z	0.000	0.000	6.342

<r²> (average value of r²) Å²

<r²>	66.064
(<r²>)^1/2	8.128

All results from a given calculation for C₃H₆O (Oxetane)

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

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/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)