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/6-311G*

	hartrees
Energy at 0K	-192.904502
Energy at 298.15K	-192.911661
HF Energy	-192.904502
Nuclear repulsion energy	127.479918

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3012	2981	34.69
2	A₁	2948	2918	2.16
3	A₁	1512	1496	0.02
4	A₁	1458	1443	4.28
5	A₁	1348	1334	1.55
6	A₁	1033	1022	4.48
7	A₁	908	899	29.39
8	A₁	788	780	3.82
9	A₂	2981	2950	0.00
10	A₂	1212	1200	0.00
11	A₂	1138	1126	0.00
12	A₂	827	818	0.00
13	B₁	3067	3036	40.53
14	B₁	2978	2947	107.11
15	B₁	1164	1152	0.84
16	B₁	1118	1107	1.36
17	B₁	751	743	0.21
18	B₁	62	62	1.72
19	B₂	2937	2906	192.33
20	B₂	1482	1466	2.14
21	B₂	1278	1265	0.57
22	B₂	1229	1216	12.68
23	B₂	1010	999	92.88
24	B₂	940	930	10.54

Unscaled Zero Point Vibrational Energy (zpe) 18589.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 18396.3 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/6-311G*

A	B	C
0.40098	0.38806	0.22261

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.080
C2	0.000	0.000	-1.079
C3	0.000	1.038	0.062
C4	0.000	-1.038	0.062
H5	0.896	0.000	-1.715
H6	-0.896	0.000	-1.715
H7	0.899	1.676	0.130
H8	-0.899	1.676	0.130
H9	-0.899	-1.676	0.130
H10	0.899	-1.676	0.130

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1587	1.4538	1.4538	2.9347	2.9347	2.1256	2.1256	2.1256	2.1256
C2	2.1587		1.5419	1.5419	1.0986	1.0986	2.2536	2.2536	2.2536	2.2536
C3	1.4538	1.5419		2.0754	2.2439	2.2439	1.1047	1.1047	2.8594	2.8594
C4	1.4538	1.5419	2.0754		2.2439	2.2439	2.8594	2.8594	1.1047	1.1047
H5	2.9347	1.0986	2.2439	2.2439		1.7917	2.4925	3.0716	3.0716	2.4925
H6	2.9347	1.0986	2.2439	2.2439	1.7917		3.0716	2.4925	2.4925	3.0716
H7	2.1256	2.2536	1.1047	2.8594	2.4925	3.0716		1.7984	3.8035	3.3515
H8	2.1256	2.2536	1.1047	2.8594	3.0716	2.4925	1.7984		3.3515	3.8035
H9	2.1256	2.2536	2.8594	1.1047	3.0716	2.4925	3.8035	3.3515		1.7984
H10	2.1256	2.2536	2.8594	1.1047	2.4925	3.0716	3.3515	3.8035	1.7984

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.159	O1	C3	H7	111.636
O1	C3	H8	111.636	O1	C4	C2	92.159
O1	C4	H9	111.636	O1	C4	H10	111.636
C2	C3	H7	115.765	C2	C3	H8	115.765
C2	C4	H9	115.765	C2	C4	H10	115.765
C3	O1	C4	91.085	C3	C2	C4	84.596
C3	C2	H5	115.350	C3	C2	H6	115.350
C4	C2	H5	115.350	C4	C2	H6	115.350
H5	C2	H6	109.262	H7	C3	H8	108.972
H9	C4	H10	108.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.307
2	C	-0.548
3	C	-0.187
4	C	-0.187
5	H	0.224
6	H	0.224
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195

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	-1.889	1.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.305	0.000	0.000
y	0.000	-23.318	0.000
z	0.000	0.000	-27.896

Traceless
	x	y	z
x	1.302	0.000	0.000
y	0.000	2.782	0.000
z	0.000	0.000	-4.084

Polar
3z²-r²	-8.167
x²-y²	-0.987
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	4.991	0.000	0.000
y	0.000	6.094	0.000
z	0.000	0.000	4.950

<r²> (average value of r²) Å²

<r²>	67.023
(<r²>)^1/2	8.187

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-192.904502
Energy at 298.15K	-192.911660
HF Energy	-192.904502
Nuclear repulsion energy	127.483833

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3035	40.79
2	A'	3012	2981	34.73
3	A'	2978	2947	106.86
4	A'	2949	2918	2.18
5	A'	1512	1496	0.02
6	A'	1458	1443	4.28
7	A'	1348	1334	1.55
8	A'	1164	1152	0.84
9	A'	1118	1107	1.37
10	A'	1033	1022	4.47
11	A'	908	899	29.39
12	A'	788	780	3.82
13	A'	751	743	0.21
14	A'	62	61	1.72
15	A"	2981	2950	0.00
16	A"	2937	2906	192.30
17	A"	1482	1466	2.13
18	A"	1278	1265	0.57
19	A"	1229	1216	12.67
20	A"	1212	1200	0.00
21	A"	1138	1126	0.00
22	A"	1010	999	92.86
23	A"	940	930	10.57
24	A"	827	818	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18589.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 18396.6 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/6-311G*

A	B	C
0.40101	0.38809	0.22263

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.080	0.000
C2	-0.000	1.079	0.000
C3	-0.000	-0.062	1.038
C4	-0.000	-0.062	-1.038
H5	0.896	1.715	0.000
H6	-0.896	1.715	0.000
H7	0.899	-0.130	1.676
H8	-0.900	-0.130	1.675
H9	0.899	-0.130	-1.676
H10	-0.900	-0.130	-1.675

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1586	1.4538	1.4538	2.9347	2.9350	2.1255	2.1256	2.1255	2.1256
C2	2.1586		1.5418	1.5418	1.0986	1.0987	2.2536	2.2533	2.2536	2.2533
C3	1.4538	1.5418		2.0754	2.2440	2.2439	1.1047	1.1047	2.8596	2.8590
C4	1.4538	1.5418	2.0754		2.2440	2.2439	2.8596	2.8590	1.1047	1.1047
H5	2.9347	1.0986	2.2440	2.2440		1.7913	2.4928	3.0715	2.4928	3.0715
H6	2.9350	1.0987	2.2439	2.2439	1.7913		3.0716	2.4923	3.0716	2.4923
H7	2.1255	2.2536	1.1047	2.8596	2.4928	3.0716		1.7985	3.3521	3.8034
H8	2.1256	2.2533	1.1047	2.8590	3.0715	2.4923	1.7985		3.8034	3.3505
H9	2.1255	2.2536	2.8596	1.1047	2.4928	3.0716	3.3521	3.8034		1.7985
H10	2.1256	2.2533	2.8590	1.1047	3.0715	2.4923	3.8034	3.3505	1.7985

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.157	O1	C3	H7	111.630
O1	C3	H8	111.640	O1	C4	C2	92.157
O1	C4	H9	111.630	O1	C4	H10	111.640
C2	C3	H7	115.777	C2	C3	H8	115.748
C2	C4	H9	115.777	C2	C4	H10	115.748
C3	O1	C4	91.086	C3	C2	C4	84.601
C3	C2	H5	115.364	C3	C2	H6	115.359
C4	C2	H5	115.364	C4	C2	H6	115.359
H5	C2	H6	109.224	H7	C3	H8	108.980
H9	C4	H10	108.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.307
2	C	-0.548
3	C	-0.187
4	C	-0.187
5	H	0.224
6	H	0.224
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195

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

	x	y	z	Total
	-0.001	1.889	0.000	1.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.306	0.001	0.000
y	0.001	-27.894	0.000
z	0.000	0.000	-23.318

Traceless
	x	y	z
x	1.300	0.001	0.000
y	0.001	-4.082	0.000
z	0.000	0.000	2.782

Polar
3z²-r²	5.564
x²-y²	3.588
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	4.991	-0.000	0.000
y	-0.000	4.950	0.000
z	0.000	0.000	6.094

<r²> (average value of r²) Å²

<r²>	67.020
(<r²>)^1/2	8.187

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBEPBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)