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 PBEPBE/3-21G

	hartrees
Energy at 0K	-191.800323
Energy at 298.15K	-191.807457
HF Energy	-191.800323
Nuclear repulsion energy	124.711804

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3011	20.54
2	A₁	2987	2959	3.63
3	A₁	1549	1535	0.15
4	A₁	1484	1470	3.87
5	A₁	1321	1309	0.62
6	A₁	990	981	0.00
7	A₁	841	833	9.08
8	A₁	773	766	4.47
9	A₂	3027	3000	0.00
10	A₂	1236	1225	0.00
11	A₂	1096	1086	0.00
12	A₂	856	848	0.00
13	B₁	3101	3073	27.78
14	B₁	3027	3000	76.63
15	B₁	1169	1158	2.34
16	B₁	1050	1041	0.05
17	B₁	745	739	1.47
18	B₁	77	76	1.91
19	B₂	2975	2948	130.97
20	B₂	1517	1503	2.18
21	B₂	1260	1249	22.71
22	B₂	1236	1225	1.07
23	B₂	956	947	30.88
24	B₂	900	892	35.80

Unscaled Zero Point Vibrational Energy (zpe) 18604.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18435.6 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 PBEPBE/3-21G

A	B	C
0.38076	0.37356	0.21206

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.122
C2	0.000	0.000	-1.086
C3	0.000	1.073	0.049
C4	0.000	-1.073	0.049
H5	0.903	0.000	-1.714
H6	-0.903	0.000	-1.714
H7	0.906	1.702	0.095
H8	-0.906	1.702	0.095
H9	-0.906	-1.702	0.095
H10	0.906	-1.702	0.095

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2088	1.5181	1.5181	2.9769	2.9769	2.1844	2.1844	2.1844	2.1844
C2	2.2088		1.5623	1.5623	1.1000	1.1000	2.2610	2.2610	2.2610	2.2610
C3	1.5181	1.5623		2.1466	2.2530	2.2530	1.1035	1.1035	2.9195	2.9195
C4	1.5181	1.5623	2.1466		2.2530	2.2530	2.9195	2.9195	1.1035	1.1035
H5	2.9769	1.1000	2.2530	2.2530		1.8066	2.4838	3.0728	3.0728	2.4838
H6	2.9769	1.1000	2.2530	2.2530	1.8066		3.0728	2.4838	2.4838	3.0728
H7	2.1844	2.2610	1.1035	2.9195	2.4838	3.0728		1.8118	3.8556	3.4034
H8	2.1844	2.2610	1.1035	2.9195	3.0728	2.4838	1.8118		3.4034	3.8556
H9	2.1844	2.2610	2.9195	1.1035	3.0728	2.4838	3.8556	3.4034		1.8118
H10	2.1844	2.2610	2.9195	1.1035	2.4838	3.0728	3.4034	3.8556	1.8118

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.615	O1	C3	H7	111.898
O1	C3	H8	111.898	O1	C4	C2	91.615
O1	C4	H9	111.898	O1	C4	H10	111.898
C2	C3	H7	114.942	C2	C3	H8	114.942
C2	C4	H9	114.942	C2	C4	H10	114.942
C3	O1	C4	89.983	C3	C2	C4	86.788
C3	C2	H5	114.499	C3	C2	H6	114.499
C4	C2	H5	114.499	C4	C2	H6	114.499
H5	C2	H6	110.406	H7	C3	H8	110.359
H9	C4	H10	110.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.410
2	C	-0.502
3	C	-0.174
4	C	-0.174
5	H	0.220
6	H	0.220
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205

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	-2.147	2.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.169	0.000	0.000
y	0.000	-22.638	0.000
z	0.000	0.000	-27.776

Traceless
	x	y	z
x	1.038	0.000	0.000
y	0.000	3.334	0.000
z	0.000	0.000	-4.372

Polar
3z²-r²	-8.744
x²-y²	-1.531
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	4.416	0.000	0.000
y	0.000	5.643	0.000
z	0.000	0.000	4.244

<r²> (average value of r²) Å²

<r²>	68.951
(<r²>)^1/2	8.304

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-191.800323
Energy at 298.15K	-191.807458
HF Energy	-191.800323
Nuclear repulsion energy	124.710476

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3072	28.12
2	A'	3038	3010	20.58
3	A'	3027	2999	76.28
4	A'	2986	2959	3.67
5	A'	1549	1535	0.16
6	A'	1485	1471	3.86
7	A'	1322	1310	0.62
8	A'	1169	1158	2.34
9	A'	1050	1041	0.05
10	A'	990	981	0.00
11	A'	841	833	9.05
12	A'	773	766	4.49
13	A'	746	739	1.48
14	A'	77	77	1.91
15	A"	3027	2999	0.00
16	A"	2975	2948	130.92
17	A"	1517	1503	2.17
18	A"	1260	1249	22.84
19	A"	1237	1226	0.81
20	A"	1236	1225	0.13
21	A"	1096	1086	0.00
22	A"	956	947	29.96
23	A"	900	892	36.64
24	A"	856	848	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18605.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18435.7 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 PBEPBE/3-21G

A	B	C
0.38079	0.37353	0.21205

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.123	0.000
C2	0.000	1.086	0.000
C3	0.000	-0.049	1.073
C4	0.000	-0.049	-1.073
H5	0.903	1.715	0.000
H6	-0.903	1.714	0.000
H7	0.906	-0.095	1.701
H8	-0.905	-0.095	1.702
H9	0.906	-0.095	-1.701
H10	-0.905	-0.095	-1.702

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2088	1.5184	1.5184	2.9781	2.9768	2.1847	2.1846	2.1847	2.1846
C2	2.2088		1.5619	1.5619	1.1001	1.1001	2.2609	2.2609	2.2609	2.2609
C3	1.5184	1.5619		2.1465	2.2532	2.2526	1.1035	1.1035	2.9192	2.9197
C4	1.5184	1.5619	2.1465		2.2532	2.2526	2.9192	2.9197	1.1035	1.1035
H5	2.9781	1.1001	2.2532	2.2532		1.8060	2.4844	3.0728	2.4844	3.0728
H6	2.9768	1.1001	2.2526	2.2526	1.8060		3.0728	2.4835	3.0728	2.4835
H7	2.1847	2.2609	1.1035	2.9192	2.4844	3.0728		1.8117	3.4029	3.8556
H8	2.1846	2.2609	1.1035	2.9197	3.0728	2.4835	1.8117		3.8556	3.4040
H9	2.1847	2.2609	2.9192	1.1035	2.4844	3.0728	3.4029	3.8556		1.8117
H10	2.1846	2.2609	2.9197	1.1035	3.0728	2.4835	3.8556	3.4040	1.8117

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.619	O1	C3	H7	111.893
O1	C3	H8	111.888	O1	C4	C2	91.619
O1	C4	H9	111.893	O1	C4	H10	111.888
C2	C3	H7	114.956	C2	C3	H8	114.956
C2	C4	H9	114.956	C2	C4	H10	114.956
C3	O1	C4	89.953	C3	C2	C4	86.809
C3	C2	H5	114.542	C3	C2	H6	114.492
C4	C2	H5	114.542	C4	C2	H6	114.492
H5	C2	H6	110.337	H7	C3	H8	110.346
H9	C4	H10	110.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.410
2	C	-0.502
3	C	-0.174
4	C	-0.174
5	H	0.220
6	H	0.220
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205

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

	x	y	z	Total
	0.001	2.148	0.000	2.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.171	-0.001	0.000
y	-0.001	-27.774	0.000
z	0.000	0.000	-22.636

Traceless
	x	y	z
x	1.034	-0.001	0.000
y	-0.001	-4.370	0.000
z	0.000	0.000	3.336

Polar
3z²-r²	6.672
x²-y²	3.602
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.416	0.000	0.000
y	0.000	4.245	0.000
z	0.000	0.000	5.643

<r²> (average value of r²) Å²

<r²>	68.951
(<r²>)^1/2	8.304

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)