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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-192.869456
Energy at 298.15K	-192.876526
HF Energy	-192.869456
Nuclear repulsion energy	127.235516

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	2996	26.97
2	A₁	2934	2917	1.93
3	A₁	1470	1462	0.00
4	A₁	1412	1404	2.38
5	A₁	1324	1316	3.54
6	A₁	1037	1031	4.81
7	A₁	912	907	24.92
8	A₁	789	784	3.73
9	A₂	2967	2949	0.00
10	A₂	1183	1176	0.00
11	A₂	1118	1111	0.00
12	A₂	811	807	0.00
13	B₁	3073	3055	24.94
14	B₁	2965	2948	104.54
15	B₁	1138	1131	0.86
16	B₁	1093	1087	0.86
17	B₁	737	733	0.50
18	B₁	26	25	1.31
19	B₂	2921	2904	179.53
20	B₂	1438	1430	4.25
21	B₂	1251	1244	0.01
22	B₂	1208	1201	5.04
23	B₂	1021	1015	95.77
24	B₂	939	934	10.36

Unscaled Zero Point Vibrational Energy (zpe) 18389.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18282.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.39870	0.38773	0.22210

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.079
C2	0.000	0.000	-1.078
C3	0.000	1.038	0.063
C4	0.000	-1.038	0.063
H5	0.901	0.000	-1.720
H6	-0.901	0.000	-1.720
H7	0.904	1.687	0.130
H8	-0.904	1.687	0.130
H9	-0.904	-1.687	0.130
H10	0.904	-1.687	0.130

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1571	1.4525	1.4525	2.9400	2.9400	2.1361	2.1361	2.1361	2.1361
C2	2.1571		1.5433	1.5433	1.1062	1.1062	2.2628	2.2628	2.2628	2.2628
C3	1.4525	1.5433		2.0770	2.2516	2.2516	1.1141	1.1141	2.8719	2.8719
C4	1.4525	1.5433	2.0770		2.2516	2.2516	2.8719	2.8719	1.1141	1.1141
H5	2.9400	1.1062	2.2516	2.2516		1.8024	2.5029	3.0858	3.0858	2.5029
H6	2.9400	1.1062	2.2516	2.2516	1.8024		3.0858	2.5029	2.5029	3.0858
H7	2.1361	2.2628	1.1141	2.8719	2.5029	3.0858		1.8073	3.8271	3.3735
H8	2.1361	2.2628	1.1141	2.8719	3.0858	2.5029	1.8073		3.3735	3.8271
H9	2.1361	2.2628	2.8719	1.1141	3.0858	2.5029	3.8271	3.3735		1.8073
H10	2.1361	2.2628	2.8719	1.1141	2.5029	3.0858	3.3735	3.8271	1.8073

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.066	O1	C3	H7	111.992
O1	C3	H8	111.992	O1	C4	C2	92.066
O1	C4	H9	111.992	O1	C4	H10	111.992
C2	C3	H7	115.817	C2	C3	H8	115.817
C2	C4	H9	115.817	C2	C4	H10	115.817
C3	O1	C4	91.283	C3	C2	C4	84.584
C3	C2	H5	115.400	C3	C2	H6	115.400
C4	C2	H5	115.400	C4	C2	H6	115.400
H5	C2	H6	109.118	H7	C3	H8	108.409
H9	C4	H10	108.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.309
2	C	-0.124
3	C	0.137
4	C	0.137
5	H	0.032
6	H	0.032
7	H	0.024
8	H	0.024
9	H	0.024
10	H	0.024

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	-1.721	1.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.289	0.000	0.000
y	0.000	-23.292	0.000
z	0.000	0.000	-27.400

Traceless
	x	y	z
x	1.057	0.000	0.000
y	0.000	2.552	0.000
z	0.000	0.000	-3.610

Polar
3z²-r²	-7.220
x²-y²	-0.997
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	4.998	0.000	0.000
y	0.000	6.109	0.000
z	0.000	0.000	4.851

<r²> (average value of r²) Å²

<r²>	67.140
(<r²>)^1/2	8.194

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-192.869456
Energy at 298.15K	-192.876525
HF Energy	-192.869456
Nuclear repulsion energy	127.236206

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3055	25.05
2	A'	3013	2995	26.99
3	A'	2966	2948	104.39
4	A'	2935	2918	1.93
5	A'	1470	1462	0.00
6	A'	1412	1404	2.38
7	A'	1324	1316	3.54
8	A'	1138	1131	0.86
9	A'	1093	1087	0.86
10	A'	1037	1031	4.81
11	A'	912	907	24.92
12	A'	789	784	3.73
13	A'	737	733	0.51
14	A'	25	25	1.31
15	A"	2967	2950	0.00
16	A"	2921	2904	179.45
17	A"	1438	1430	4.24
18	A"	1251	1243	0.01
19	A"	1208	1201	5.03
20	A"	1183	1176	0.00
21	A"	1118	1111	0.00
22	A"	1021	1015	95.76
23	A"	939	934	10.36
24	A"	811	807	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18389.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18282.5 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.39870	0.38774	0.22210

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.079	0.000
C2	0.000	1.078	0.000
C3	0.000	-0.063	1.039
C4	0.000	-0.063	-1.039
H5	0.901	1.720	0.000
H6	-0.901	1.720	0.000
H7	0.904	-0.130	1.687
H8	-0.904	-0.130	1.687
H9	0.904	-0.130	-1.687
H10	-0.904	-0.130	-1.687

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1570	1.4525	1.4525	2.9400	2.9403	2.1360	2.1360	2.1360	2.1360
C2	2.1570		1.5433	1.5433	1.1062	1.1062	2.2628	2.2628	2.2628	2.2628
C3	1.4525	1.5433		2.0770	2.2516	2.2518	1.1140	1.1140	2.8718	2.8719
C4	1.4525	1.5433	2.0770		2.2516	2.2518	2.8718	2.8719	1.1140	1.1140
H5	2.9400	1.1062	2.2516	2.2516		1.8022	2.5029	3.0857	2.5029	3.0857
H6	2.9403	1.1062	2.2518	2.2518	1.8022		3.0859	2.5031	3.0859	2.5031
H7	2.1360	2.2628	1.1140	2.8718	2.5029	3.0859		1.8073	3.3732	3.8270
H8	2.1360	2.2628	1.1140	2.8719	3.0857	2.5031	1.8073		3.8270	3.3734
H9	2.1360	2.2628	2.8718	1.1140	2.5029	3.0859	3.3732	3.8270		1.8073
H10	2.1360	2.2628	2.8719	1.1140	3.0857	2.5031	3.8270	3.3734	1.8073

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.063	O1	C3	H7	111.989
O1	C3	H8	111.991	O1	C4	C2	92.063
O1	C4	H9	111.989	O1	C4	H10	111.991
C2	C3	H7	115.814	C2	C3	H8	115.814
C2	C4	H9	115.814	C2	C4	H10	115.814
C3	O1	C4	91.286	C3	C2	C4	84.587
C3	C2	H5	115.400	C3	C2	H6	115.416
C4	C2	H5	115.400	C4	C2	H6	115.416
H5	C2	H6	109.092	H7	C3	H8	108.420
H9	C4	H10	108.420

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.309
2	C	-0.124
3	C	0.137
4	C	0.137
5	H	0.032
6	H	0.032
7	H	0.024
8	H	0.024
9	H	0.024
10	H	0.024

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

	x	y	z	Total
	0.000	1.721	0.000	1.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.289	-0.000	0.000
y	-0.000	-27.400	0.000
z	0.000	0.000	-23.292

Traceless
	x	y	z
x	1.057	-0.000	0.000
y	-0.000	-3.609	0.000
z	0.000	0.000	2.552

Polar
3z²-r²	5.104
x²-y²	3.111
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	4.998	0.000	0.000
y	0.000	4.851	0.000
z	0.000	0.000	6.108

<r²> (average value of r²) Å²

<r²>	67.139
(<r²>)^1/2	8.194

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)