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-pVTZ

	hartrees
Energy at 0K	-192.932549
Energy at 298.15K	-192.939590
HF Energy	-192.932549
Nuclear repulsion energy	127.543147

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3015	2994	29.05
2	A₁	2943	2923	0.60
3	A₁	1490	1480	0.00
4	A₁	1441	1431	3.09
5	A₁	1327	1318	1.07
6	A₁	1026	1019	3.79
7	A₁	902	896	27.39
8	A₁	781	775	5.19
9	A₂	2973	2953	0.00
10	A₂	1195	1187	0.00
11	A₂	1125	1118	0.00
12	A₂	814	808	0.00
13	B₁	3066	3045	27.30
14	B₁	2971	2950	85.30
15	B₁	1153	1145	0.44
16	B₁	1104	1097	1.05
17	B₁	745	740	0.31
18	B₁	8	8	2.27
19	B₂	2933	2913	171.62
20	B₂	1462	1452	1.81
21	B₂	1264	1255	0.08
22	B₂	1215	1207	8.91
23	B₂	1004	997	90.80
24	B₂	930	923	10.09

Unscaled Zero Point Vibrational Energy (zpe) 18442.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 18315.7 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.40050	0.38926	0.22271

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

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	-1.077
C3	0.000	1.039	0.061
C4	0.000	-1.039	0.061
H5	0.893	0.000	-1.711
H6	-0.893	0.000	-1.711
H7	0.897	1.676	0.129
H8	-0.897	1.676	0.129
H9	-0.897	-1.676	0.129
H10	0.897	-1.676	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1558	1.4547	1.4547	2.9299	2.9299	2.1252	2.1252	2.1252	2.1252
C2	2.1558		1.5408	1.5408	1.0957	1.0957	2.2516	2.2516	2.2516	2.2516
C3	1.4547	1.5408		2.0781	2.2403	2.2403	1.1025	1.1025	2.8605	2.8605
C4	1.4547	1.5408	2.0781		2.2403	2.2403	2.8605	2.8605	1.1025	1.1025
H5	2.9299	1.0957	2.2403	2.2403		1.7864	2.4898	3.0665	3.0665	2.4898
H6	2.9299	1.0957	2.2403	2.2403	1.7864		3.0665	2.4898	2.4898	3.0665
H7	2.1252	2.2516	1.1025	2.8605	2.4898	3.0665		1.7940	3.8025	3.3527
H8	2.1252	2.2516	1.1025	2.8605	3.0665	2.4898	1.7940		3.3527	3.8025
H9	2.1252	2.2516	2.8605	1.1025	3.0665	2.4898	3.8025	3.3527		1.7940
H10	2.1252	2.2516	2.8605	1.1025	2.4898	3.0665	3.3527	3.8025	1.7940

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.012	O1	C3	H7	111.685
O1	C3	H8	111.685	O1	C4	C2	92.012
O1	C4	H9	111.685	O1	C4	H10	111.685
C2	C3	H7	115.826	C2	C3	H8	115.826
C2	C4	H9	115.826	C2	C4	H10	115.826
C3	O1	C4	91.171	C3	C2	C4	84.806
C3	C2	H5	115.322	C3	C2	H6	115.322
C4	C2	H5	115.322	C4	C2	H6	115.322
H5	C2	H6	109.209	H7	C3	H8	108.901
H9	C4	H10	108.901

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.275
2	C	-0.227
3	C	0.045
4	C	0.045
5	H	0.091
6	H	0.091
7	H	0.058
8	H	0.058
9	H	0.058
10	H	0.058

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	-1.794	1.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.406	0.000	0.000
y	0.000	-23.411	0.000
z	0.000	0.000	-27.822

Traceless
	x	y	z
x	1.210	0.000	0.000
y	0.000	2.703	0.000
z	0.000	0.000	-3.914

Polar
3z²-r²	-7.827
x²-y²	-0.995
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	5.339	0.000	0.000
y	0.000	6.576	0.000
z	0.000	0.000	5.498

<r²> (average value of r²) Å²

<r²>	66.999
(<r²>)^1/2	8.185

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-192.932549
Energy at 298.15K	-192.939615
HF Energy	-192.932549
Nuclear repulsion energy	127.552214

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3044	27.52
2	A'	3014	2994	29.16
3	A'	2971	2951	82.70
4	A'	2943	2923	3.14
5	A'	1490	1480	0.01
6	A'	1441	1431	3.09
7	A'	1327	1318	1.06
8	A'	1154	1146	0.44
9	A'	1104	1097	1.07
10	A'	1026	1019	3.81
11	A'	902	896	27.34
12	A'	783	778	5.12
13	A'	743	737	0.48
14	A'	20	20	2.27
15	A"	2974	2953	1.79
16	A"	2933	2913	169.57
17	A"	1462	1451	1.80
18	A"	1264	1255	0.08
19	A"	1216	1207	8.68
20	A"	1195	1187	0.23
21	A"	1125	1117	0.01
22	A"	1004	997	90.65
23	A"	930	923	10.05
24	A"	814	808	0.04

Unscaled Zero Point Vibrational Energy (zpe) 18449.3 cm^-1
Scaled (by 0.9931) 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.40052	0.38933	0.22278

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.032	-1.078	0.000
C2	-0.009	1.076	0.000
C3	-0.009	-0.061	1.039
C4	-0.009	-0.061	-1.039
H5	0.889	1.705	0.000
H6	-0.897	1.718	0.000
H7	0.873	-0.115	1.698
H8	-0.920	-0.144	1.654
H9	0.873	-0.115	-1.698
H10	-0.920	-0.144	-1.654

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1553	1.4546	1.4546	2.9121	2.9468	2.1253	2.1252	2.1253	2.1252
C2	2.1553		1.5407	1.5407	1.0958	1.0957	2.2540	2.2488	2.2540	2.2488
C3	1.4546	1.5407		2.0779	2.2369	2.2436	1.1021	1.1028	2.8757	2.8444
C4	1.4546	1.5407	2.0779		2.2369	2.2436	2.8757	2.8444	1.1021	1.1028
H5	2.9121	1.0958	2.2369	2.2369		1.7861	2.4891	3.0705	2.4891	3.0705
H6	2.9468	1.0957	2.2436	2.2436	1.7861		3.0622	2.4909	3.0622	2.4909
H7	2.1253	2.2540	1.1021	2.8757	2.4891	3.0622		1.7941	3.3953	3.8016
H8	2.1252	2.2488	1.1028	2.8444	3.0705	2.4909	1.7941		3.8016	3.3085
H9	2.1253	2.2540	2.8757	1.1021	2.4891	3.0622	3.3953	3.8016		1.7941
H10	2.1252	2.2488	2.8444	1.1028	3.0705	2.4909	3.8016	3.3085	1.7941

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.993	O1	C3	H7	111.711
O1	C3	H8	111.667	O1	C4	C2	91.993
O1	C4	H9	111.711	O1	C4	H10	111.667
C2	C3	H7	116.067	C2	C3	H8	115.581
C2	C4	H9	116.067	C2	C4	H10	115.581
C3	O1	C4	91.160	C3	C2	C4	84.806
C3	C2	H5	115.048	C3	C2	H6	115.616
C4	C2	H5	115.048	C4	C2	H6	115.616
H5	C2	H6	109.178	H7	C3	H8	108.912
H9	C4	H10	108.912

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.275
2	C	-0.227
3	C	0.044
4	C	0.044
5	H	0.091
6	H	0.091
7	H	0.059
8	H	0.057
9	H	0.059
10	H	0.057

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

	x	y	z	Total
	-0.055	1.792	0.000	1.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.411	0.098	0.000
y	0.098	-27.819	0.000
z	0.000	0.000	-23.409

Traceless
	x	y	z
x	1.202	0.098	0.000
y	0.098	-3.909	0.000
z	0.000	0.000	2.706

Polar
3z²-r²	5.413
x²-y²	3.407
xy	0.098
xz	0.000
yz	0.000

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

	x	y	z
x	5.341	-0.004	0.000
y	-0.004	5.499	0.000
z	0.000	0.000	6.576

<r²> (average value of r²) Å²

<r²>	66.989
(<r²>)^1/2	8.185

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)