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/cc-pVDZ

	hartrees
Energy at 0K	-192.869446
Energy at 298.15K	-192.876470
HF Energy	-192.869446
Nuclear repulsion energy	127.236452

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3015	2997	27.03
2	A₁	2935	2918	1.90
3	A₁	1470	1462	0.00
4	A₁	1412	1403	2.35
5	A₁	1325	1317	3.55
6	A₁	1037	1030	4.84
7	A₁	912	907	24.94
8	A₁	789	784	3.72
9	A₂	2967	2950	0.00
10	A₂	1184	1177	0.00
11	A₂	1117	1111	0.00
12	A₂	811	806	0.00
13	B₁	3075	3057	24.80
14	B₁	2966	2949	104.70
15	B₁	1138	1131	0.87
16	B₁	1093	1086	0.86
17	B₁	738	734	0.50
18	B₁	3	3	1.31
19	B₂	2922	2905	179.49
20	B₂	1437	1429	4.28
21	B₂	1251	1244	0.02
22	B₂	1209	1202	5.04
23	B₂	1021	1015	95.47
24	B₂	939	934	10.59

Unscaled Zero Point Vibrational Energy (zpe) 18381.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18274.8 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 PBEPBE/cc-pVDZ

A	B	C
0.39873	0.38772	0.22210

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

Geometric Data calculated at PBEPBE/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	0.129
H8	-0.904	1.687	0.129
H9	-0.904	-1.687	0.129
H10	0.904	-1.687	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1571	1.4525	1.4525	2.9401	2.9401	2.1361	2.1361	2.1361	2.1361
C2	2.1571		1.5433	1.5433	1.1062	1.1062	2.2627	2.2627	2.2627	2.2627
C3	1.4525	1.5433		2.0769	2.2516	2.2516	1.1141	1.1141	2.8718	2.8718
C4	1.4525	1.5433	2.0769		2.2516	2.2516	2.8718	2.8718	1.1141	1.1141
H5	2.9401	1.1062	2.2516	2.2516		1.8024	2.5028	3.0857	3.0857	2.5028
H6	2.9401	1.1062	2.2516	2.2516	1.8024		3.0857	2.5028	2.5028	3.0857
H7	2.1361	2.2627	1.1141	2.8718	2.5028	3.0857		1.8073	3.8270	3.3734
H8	2.1361	2.2627	1.1141	2.8718	3.0857	2.5028	1.8073		3.3734	3.8270
H9	2.1361	2.2627	2.8718	1.1141	3.0857	2.5028	3.8270	3.3734		1.8073
H10	2.1361	2.2627	2.8718	1.1141	2.5028	3.0857	3.3734	3.8270	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	92.070	O1	C3	H7	111.996
O1	C3	H8	111.996	O1	C4	C2	92.070
O1	C4	H9	111.996	O1	C4	H10	111.996
C2	C3	H7	115.811	C2	C3	H8	115.811
C2	C4	H9	115.811	C2	C4	H10	115.811
C3	O1	C4	91.279	C3	C2	C4	84.582
C3	C2	H5	115.402	C3	C2	H6	115.402
C4	C2	H5	115.402	C4	C2	H6	115.402
H5	C2	H6	109.115	H7	C3	H8	108.410
H9	C4	H10	108.410

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.309
2	C	-0.124
3	C	0.138
4	C	0.138
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	-23.293	0.000
z	0.000	0.000	-27.401

Traceless
	x	y	z
x	1.058	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	-0.996
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>	67.139
(<r²>)^1/2	8.194

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-192.869446
Energy at 298.15K	-192.876514
HF Energy	-192.869446
Nuclear repulsion energy	127.243057

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3057	24.93
2	A'	3015	2997	27.15
3	A'	2967	2949	99.75
4	A'	2934	2917	6.88
5	A'	1470	1462	0.01
6	A'	1412	1403	2.35
7	A'	1324	1317	3.54
8	A'	1138	1132	0.85
9	A'	1093	1087	0.90
10	A'	1037	1031	4.89
11	A'	912	907	24.88
12	A'	792	787	3.81
13	A'	734	730	0.57
14	A'	25	25	1.34
15	A"	2968	2951	3.21
16	A"	2921	2904	175.70
17	A"	1437	1429	4.25
18	A"	1251	1244	0.02
19	A"	1210	1203	4.93
20	A"	1183	1177	0.13
21	A"	1117	1110	0.02
22	A"	1020	1015	95.29
23	A"	939	934	10.37
24	A"	811	806	0.07

Unscaled Zero Point Vibrational Energy (zpe) 18390.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18284.0 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 PBEPBE/cc-pVDZ

A	B	C
0.39874	0.38774	0.22219

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.042	-1.078	0.000
C2	-0.011	1.078	0.000
C3	-0.011	-0.064	1.038
C4	-0.011	-0.064	-1.038
H5	0.897	1.710	0.000
H6	-0.906	1.729	0.000
H7	0.872	-0.112	1.714
H8	-0.934	-0.148	1.658
H9	0.872	-0.112	-1.714
H10	-0.934	-0.148	-1.658

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1567	1.4525	1.4525	2.9160	2.9627	2.1359	2.1364	2.1359	2.1364
C2	2.1567		1.5432	1.5432	1.1062	1.1062	2.2662	2.2591	2.2662	2.2591
C3	1.4525	1.5432		2.0766	2.2468	2.2565	1.1136	1.1145	2.8914	2.8507
C4	1.4525	1.5432	2.0766		2.2468	2.2565	2.8914	2.8507	1.1136	1.1145
H5	2.9160	1.1062	2.2468	2.2468		1.8023	2.5018	3.0908	2.5018	3.0908
H6	2.9627	1.1062	2.2565	2.2565	1.8023		3.0804	2.5048	3.0804	2.5048
H7	2.1359	2.2662	1.1136	2.8914	2.5018	3.0804		1.8075	3.4288	3.8255
H8	2.1364	2.2591	1.1145	2.8507	3.0908	2.5048	1.8075		3.8255	3.3152
H9	2.1359	2.2662	2.8914	1.1136	2.5018	3.0804	3.4288	3.8255		1.8075
H10	2.1364	2.2591	2.8507	1.1145	3.0908	2.5048	3.8255	3.3152	1.8075

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.046	O1	C3	H7	112.003
O1	C3	H8	111.992	O1	C4	C2	92.046
O1	C4	H9	112.003	O1	C4	H10	111.992
C2	C3	H7	116.136	C2	C3	H8	115.480
C2	C4	H9	116.136	C2	C4	H10	115.480
C3	O1	C4	91.258	C3	C2	C4	84.568
C3	C2	H5	115.004	C3	C2	H6	115.813
C4	C2	H5	115.004	C4	C2	H6	115.813
H5	C2	H6	109.101	H7	C3	H8	108.431
H9	C4	H10	108.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	0.033
6	H	0.031
7	H	0.024
8	H	0.023
9	H	0.024
10	H	0.023

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

	x	y	z	Total
	-0.062	1.719	0.000	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.296	0.115	0.000
y	0.115	-27.397	0.000
z	0.000	0.000	-23.290

Traceless
	x	y	z
x	1.047	0.115	0.000
y	0.115	-3.604	0.000
z	0.000	0.000	2.557

Polar
3z²-r²	5.113
x²-y²	3.100
xy	0.115
xz	0.000
yz	0.000

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

	x	y	z
x	5.000	-0.000	0.000
y	-0.000	4.853	0.000
z	0.000	0.000	6.108

<r²> (average value of r²) Å²

<r²>	67.129
(<r²>)^1/2	8.193

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)