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-pVTZ

	hartrees
Energy at 0K	-192.932534
Energy at 298.15K
HF Energy	-192.932534
Nuclear repulsion energy	127.542678

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3016	2995	29.12
2	A₁	2944	2924	0.59
3	A₁	1490	1480	0.00
4	A₁	1441	1431	3.07
5	A₁	1328	1318	1.08
6	A₁	1026	1019	3.80
7	A₁	902	896	27.42
8	A₁	780	775	5.19
9	A₂	2974	2953	0.00
10	A₂	1196	1188	0.00
11	A₂	1124	1116	0.00
12	A₂	813	807	0.00
13	B₁	3067	3046	27.31
14	B₁	2972	2951	85.32
15	B₁	1154	1146	0.45
16	B₁	1104	1096	1.04
17	B₁	745	740	0.32
18	B₁	25i	25i	2.26
19	B₂	2934	2914	171.59
20	B₂	1461	1451	1.83
21	B₂	1264	1255	0.11
22	B₂	1216	1207	8.89
23	B₂	1004	997	90.51
24	B₂	929	923	10.33

Unscaled Zero Point Vibrational Energy (zpe) 18428.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 18301.0 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-pVTZ

A	B	C
0.40051	0.38925	0.22270

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

Geometric Data calculated at PBEPBE/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	2.9300	2.9300	2.1253	2.1253	2.1253	2.1253
C2	2.1558		1.5408	1.5408	1.0957	1.0957	2.2515	2.2515	2.2515	2.2515
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	2.9300	1.0957	2.2403	2.2403		1.7863	2.4897	3.0665	3.0665	2.4897
H6	2.9300	1.0957	2.2403	2.2403	1.7863		3.0665	2.4897	2.4897	3.0665
H7	2.1253	2.2515	1.1025	2.8605	2.4897	3.0665		1.7940	3.8025	3.3527
H8	2.1253	2.2515	1.1025	2.8605	3.0665	2.4897	1.7940		3.3527	3.8025
H9	2.1253	2.2515	2.8605	1.1025	3.0665	2.4897	3.8025	3.3527		1.7940
H10	2.1253	2.2515	2.8605	1.1025	2.4897	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	92.014	O1	C3	H7	111.687
O1	C3	H8	111.687	O1	C4	C2	92.014
O1	C4	H9	111.687	O1	C4	H10	111.687
C2	C3	H7	115.821	C2	C3	H8	115.821
C2	C4	H9	115.821	C2	C4	H10	115.821
C3	O1	C4	91.167	C3	C2	C4	84.806
C3	C2	H5	115.325	C3	C2	H6	115.325
C4	C2	H5	115.325	C4	C2	H6	115.325
H5	C2	H6	109.199	H7	C3	H8	108.904
H9	C4	H10	108.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	1.211	0.000	0.000
y	0.000	2.703	0.000
z	0.000	0.000	-3.914

Polar
3z²-r²	-7.828
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	5.499

<r²> (average value of r²) Å²

<r²>	66.999
(<r²>)^1/2	8.185

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-192.932532
Energy at 298.15K	-192.939678
HF Energy	-192.932532
Nuclear repulsion energy	127.595979

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3045	27.97
2	A'	3015	2994	29.77
3	A'	2976	2956	64.69
4	A'	2938	2918	22.25
5	A'	1489	1479	0.05
6	A'	1440	1430	3.04
7	A'	1327	1318	1.02
8	A'	1156	1148	0.38
9	A'	1106	1099	1.31
10	A'	1027	1020	4.15
11	A'	901	895	26.60
12	A'	800	795	5.87
13	A'	724	719	0.92
14	A'	62	62	2.38
15	A"	2978	2957	16.87
16	A"	2929	2909	151.77
17	A"	1460	1450	1.73
18	A"	1263	1255	0.09
19	A"	1219	1211	7.47
20	A"	1192	1183	1.57
21	A"	1123	1115	0.16
22	A"	1001	994	89.24
23	A"	930	924	9.01
24	A"	812	806	0.50

Unscaled Zero Point Vibrational Energy (zpe) 18466.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 18338.6 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/cc-pVTZ

A	B	C
0.40078	0.38925	0.22334

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.112	-1.073	0.000
C2	-0.030	1.076	0.000
C3	-0.030	-0.063	1.037
C4	-0.030	-0.063	-1.037
H5	0.880	1.687	0.000
H6	-0.907	1.733	0.000
H7	0.811	-0.085	1.748
H8	-0.974	-0.184	1.596
H9	0.811	-0.085	-1.748
H10	-0.974	-0.184	-1.596

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1533	1.4548	1.4548	2.8643	2.9852	2.1257	2.1252	2.1257	2.1252
C2	2.1533		1.5403	1.5403	1.0959	1.0958	2.2604	2.2418	2.2604	2.2418
C3	1.4548	1.5403		2.0747	2.2283	2.2516	1.1014	1.1036	2.9095	2.7999
C4	1.4548	1.5403	2.0747		2.2283	2.2516	2.9095	2.7999	1.1014	1.1036
H5	2.8643	1.0959	2.2283	2.2283		1.7872	2.4897	3.0798	2.4897	3.0798
H6	2.9852	1.0958	2.2516	2.2516	1.7872		3.0515	2.4955	3.0515	2.4955
H7	2.1257	2.2604	1.1014	2.9095	2.4897	3.0515		1.7946	3.4954	3.7916
H8	2.1252	2.2418	1.1036	2.7999	3.0798	2.4955	1.7946		3.7916	3.1916
H9	2.1257	2.2604	2.9095	1.1014	2.4897	3.0515	3.4954	3.7916		1.7946
H10	2.1252	2.2418	2.7999	1.1036	3.0798	2.4955	3.7916	3.1916	1.7946

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.887	O1	C3	H7	111.784
O1	C3	H8	111.601	O1	C4	C2	91.887
O1	C4	H9	111.784	O1	C4	H10	111.601
C2	C3	H7	116.693	C2	C3	H8	114.977
C2	C4	H9	116.693	C2	C4	H10	114.977
C3	O1	C4	90.969	C3	C2	C4	84.673
C3	C2	H5	114.342	C3	C2	H6	116.318
C4	C2	H5	114.342	C4	C2	H6	116.318
H5	C2	H6	109.256	H7	C3	H8	108.962
H9	C4	H10	108.962

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.275
2	C	-0.224
3	C	0.043
4	C	0.043
5	H	0.090
6	H	0.090
7	H	0.062
8	H	0.054
9	H	0.062
10	H	0.054

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

	x	y	z	Total
	-0.192	1.777	0.000	1.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.465	0.340	0.000
y	0.340	-27.789	0.000
z	0.000	0.000	-23.391

Traceless
	x	y	z
x	1.125	0.340	0.000
y	0.340	-3.861	0.000
z	0.000	0.000	2.736

Polar
3z²-r²	5.472
x²-y²	3.325
xy	0.340
xz	0.000
yz	0.000

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

	x	y	z
x	5.354	-0.013	0.000
y	-0.013	5.504	0.000
z	0.000	0.000	6.572

<r²> (average value of r²) Å²

<r²>	66.921
(<r²>)^1/2	8.181

All results from a given calculation for C₃H₆O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)