CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.183341
Energy at 298.15K	-193.190540
HF Energy	-193.183341
Nuclear repulsion energy	128.077602

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2976	28.61
2	A₁	3024	2925	0.17
3	A₁	1542	1492	0.03
4	A₁	1497	1448	3.42
5	A₁	1371	1326	1.47
6	A₁	1040	1006	6.49
7	A₁	918	888	32.85
8	A₁	810	784	6.47
9	A₂	3056	2957	0.00
10	A₂	1234	1194	0.00
11	A₂	1161	1123	0.00
12	A₂	838	811	0.00
13	B₁	3125	3024	33.40
14	B₁	3054	2954	66.77
15	B₁	1198	1159	0.14
16	B₁	1148	1110	2.18
17	B₁	769	744	0.24
18	B₁	52	50	3.98
19	B₂	3015	2917	155.70
20	B₂	1516	1466	0.76
21	B₂	1312	1270	0.12
22	B₂	1260	1219	8.15
23	B₂	1023	989	97.77
24	B₂	938	907	5.78

Unscaled Zero Point Vibrational Energy (zpe) 18987.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 18370.0 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.40227	0.39351	0.22421

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

Geometric Data calculated at B3LYPultrafine/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	-1.074
C3	0.000	1.039	0.062
C4	0.000	-1.039	0.062
H5	0.887	0.000	-1.703
H6	-0.887	0.000	-1.703
H7	0.890	1.668	0.134
H8	-0.890	1.668	0.134
H9	-0.890	-1.668	0.134
H10	0.890	-1.668	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1450	1.4485	1.4485	2.9123	2.9123	2.1098	2.1098	2.1098	2.1098
C2	2.1450		1.5395	1.5395	1.0871	1.0871	2.2433	2.2433	2.2433	2.2433
C3	1.4485	1.5395		2.0783	2.2318	2.2318	1.0920	1.0920	2.8502	2.8502
C4	1.4485	1.5395	2.0783		2.2318	2.2318	2.8502	2.8502	1.0920	1.0920
H5	2.9123	1.0871	2.2318	2.2318		1.7733	2.4809	3.0516	3.0516	2.4809
H6	2.9123	1.0871	2.2318	2.2318	1.7733		3.0516	2.4809	2.4809	3.0516
H7	2.1098	2.2433	1.0920	2.8502	2.4809	3.0516		1.7805	3.7806	3.3351
H8	2.1098	2.2433	1.0920	2.8502	3.0516	2.4809	1.7805		3.3351	3.7806
H9	2.1098	2.2433	2.8502	1.0920	3.0516	2.4809	3.7806	3.3351		1.7805
H10	2.1098	2.2433	2.8502	1.0920	2.4809	3.0516	3.3351	3.7806	1.7805

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.705	O1	C3	H7	111.522
O1	C3	H8	111.522	O1	C4	C2	91.705
O1	C4	H9	111.522	O1	C4	H10	111.522
C2	C3	H7	115.916	C2	C3	H8	115.916
C2	C4	H9	115.916	C2	C4	H10	115.916
C3	O1	C4	91.683	C3	C2	C4	84.907
C3	C2	H5	115.273	C3	C2	H6	115.273
C4	C2	H5	115.273	C4	C2	H6	115.273
H5	C2	H6	109.292	H7	C3	H8	109.215
H9	C4	H10	109.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.613
2	C	-0.386
3	C	-0.137
4	C	-0.137
5	H	0.200
6	H	0.200
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

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	-1.989	1.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.413	0.000	0.000
y	0.000	-23.298	0.000
z	0.000	0.000	-28.338

Traceless
	x	y	z
x	1.405	0.000	0.000
y	0.000	3.078	0.000
z	0.000	0.000	-4.483

Polar
3z²-r²	-8.966
x²-y²	-1.115
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	5.429	0.000	0.000
y	0.000	6.709	0.000
z	0.000	0.000	5.921

<r²> (average value of r²) Å²

<r²>	66.672
(<r²>)^1/2	8.165

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.183341
Energy at 298.15K	-193.190540
HF Energy	-193.183341
Nuclear repulsion energy	128.081927

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3023	33.62
2	A'	3076	2976	28.65
3	A'	3054	2954	66.61
4	A'	3024	2925	0.18
5	A'	1542	1492	0.03
6	A'	1497	1448	3.42
7	A'	1371	1326	1.47
8	A'	1198	1159	0.14
9	A'	1148	1110	2.18
10	A'	1040	1006	6.45
11	A'	918	888	32.89
12	A'	810	784	6.46
13	A'	769	744	0.24
14	A'	52	50	3.98
15	A"	3056	2957	0.00
16	A"	3015	2917	155.71
17	A"	1516	1466	0.76
18	A"	1312	1270	0.12
19	A"	1261	1220	8.13
20	A"	1235	1194	0.00
21	A"	1161	1123	0.00
22	A"	1023	989	97.73
23	A"	938	908	5.84
24	A"	838	811	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18987.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 18370.4 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.40228	0.39357	0.22423

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.071	0.000
C2	-0.000	1.074	0.000
C3	-0.000	-0.062	1.039
C4	-0.000	-0.062	-1.039
H5	0.886	1.703	0.000
H6	-0.887	1.703	0.000
H7	0.890	-0.133	1.668
H8	-0.891	-0.134	1.667
H9	0.890	-0.133	-1.668
H10	-0.891	-0.134	-1.667

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1448	1.4485	1.4485	2.9119	2.9127	2.1099	2.1099	2.1099	2.1099
C2	2.1448		1.5393	1.5393	1.0871	1.0871	2.2431	2.2430	2.2431	2.2430
C3	1.4485	1.5393		2.0783	2.2317	2.2318	1.0920	1.0920	2.8506	2.8499
C4	1.4485	1.5393	2.0783		2.2317	2.2318	2.8506	2.8499	1.0920	1.0920
H5	2.9119	1.0871	2.2317	2.2317		1.7729	2.4809	3.0516	2.4809	3.0516
H6	2.9127	1.0871	2.2318	2.2318	1.7729		3.0513	2.4809	3.0513	2.4809
H7	2.1099	2.2431	1.0920	2.8506	2.4809	3.0513		1.7804	3.3362	3.7806
H8	2.1099	2.2430	1.0920	2.8499	3.0516	2.4809	1.7804		3.7806	3.3340
H9	2.1099	2.2431	2.8506	1.0920	2.4809	3.0513	3.3362	3.7806		1.7804
H10	2.1099	2.2430	2.8499	1.0920	3.0516	2.4809	3.7806	3.3340	1.7804

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.700	O1	C3	H7	111.533
O1	C3	H8	111.528	O1	C4	C2	91.700
O1	C4	H9	111.533	O1	C4	H10	111.528
C2	C3	H7	115.917	C2	C3	H8	115.908
C2	C4	H9	115.917	C2	C4	H10	115.908
C3	O1	C4	91.681	C3	C2	C4	84.918
C3	C2	H5	115.278	C3	C2	H6	115.286
C4	C2	H5	115.278	C4	C2	H6	115.286
H5	C2	H6	109.256	H7	C3	H8	109.212
H9	C4	H10	109.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.613
2	C	-0.386
3	C	-0.137
4	C	-0.137
5	H	0.200
6	H	0.200
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

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

	x	y	z	Total
	-0.002	1.989	0.000	1.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.414	0.003	0.000
y	0.003	-28.338	0.000
z	0.000	0.000	-23.297

Traceless
	x	y	z
x	1.404	0.003	0.000
y	0.003	-4.482	0.000
z	0.000	0.000	3.079

Polar
3z²-r²	6.158
x²-y²	3.924
xy	0.003
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	-0.000	0.000
y	-0.000	5.921	0.000
z	0.000	0.000	6.708

<r²> (average value of r²) Å²

<r²>	66.668
(<r²>)^1/2	8.165

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)