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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.935650
Energy at 298.15K	-191.943080
HF Energy	-191.935650
Nuclear repulsion energy	129.033480

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	2937	33.15
2	A₁	3194	2909	5.17
3	A₁	1657	1509	0.00
4	A₁	1599	1456	3.68
5	A₁	1494	1360	5.74
6	A₁	1131	1030	19.80
7	A₁	1017	926	35.02
8	A₁	893	813	6.94
9	A₂	3237	2947	0.00
10	A₂	1322	1204	0.00
11	A₂	1248	1136	0.00
12	A₂	886	807	0.00
13	B₁	3280	2986	74.21
14	B₁	3233	2944	59.47
15	B₁	1297	1181	0.02
16	B₁	1246	1135	5.17
17	B₁	813	740	0.07
18	B₁	85	77	5.40
19	B₂	3187	2902	176.88
20	B₂	1626	1480	1.24
21	B₂	1418	1291	1.65
22	B₂	1364	1242	5.07
23	B₂	1145	1043	129.54
24	B₂	1001	911	1.85

Unscaled Zero Point Vibrational Energy (zpe) 20296.5 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 18482.0 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 HF/aug-cc-pVDZ

A	B	C
0.40722	0.39999	0.22783

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.052
C2	0.000	0.000	-1.072
C3	0.000	1.032	0.070
C4	0.000	-1.032	0.070
H5	0.888	0.000	-1.699
H6	-0.888	0.000	-1.699
H7	0.889	1.658	0.144
H8	-0.889	1.658	0.144
H9	-0.889	-1.658	0.144
H10	0.889	-1.658	0.144

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1238	1.4247	1.4247	2.8908	2.8908	2.0887	2.0887	2.0887	2.0887
C2	2.1238		1.5385	1.5385	1.0870	1.0870	2.2396	2.2396	2.2396	2.2396
C3	1.4247	1.5385		2.0634	2.2317	2.2317	1.0898	1.0898	2.8334	2.8334
C4	1.4247	1.5385	2.0634		2.2317	2.2317	2.8334	2.8334	1.0898	1.0898
H5	2.8908	1.0870	2.2317	2.2317		1.7754	2.4787	3.0497	3.0497	2.4787
H6	2.8908	1.0870	2.2317	2.2317	1.7754		3.0497	2.4787	2.4787	3.0497
H7	2.0887	2.2396	1.0898	2.8334	2.4787	3.0497		1.7780	3.7619	3.3151
H8	2.0887	2.2396	1.0898	2.8334	3.0497	2.4787	1.7780		3.3151	3.7619
H9	2.0887	2.2396	2.8334	1.0898	3.0497	2.4787	3.7619	3.3151		1.7780
H10	2.0887	2.2396	2.8334	1.0898	2.4787	3.0497	3.3151	3.7619	1.7780

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.488	O1	C3	H7	111.641
O1	C3	H8	111.641	O1	C4	C2	91.488
O1	C4	H9	111.641	O1	C4	H10	111.641
C2	C3	H7	115.836	C2	C3	H8	115.836
C2	C4	H9	115.836	C2	C4	H10	115.836
C3	O1	C4	92.797	C3	C2	C4	84.227
C3	C2	H5	115.348	C3	C2	H6	115.348
C4	C2	H5	115.348	C4	C2	H6	115.348
H5	C2	H6	109.504	H7	C3	H8	109.329
H9	C4	H10	109.329

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.978
2	C	0.237
3	C	1.049
4	C	1.049
5	H	-0.200
6	H	-0.200
7	H	-0.240
8	H	-0.240
9	H	-0.240
10	H	-0.240

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	-2.080	2.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.211	0.000	0.000
y	0.000	-23.018	0.000
z	0.000	0.000	-28.348

Traceless
	x	y	z
x	1.473	0.000	0.000
y	0.000	3.261	0.000
z	0.000	0.000	-4.734

Polar
3z²-r²	-9.468
x²-y²	-1.192
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	5.033	0.000	0.000
y	0.000	6.162	0.000
z	0.000	0.000	5.434

<r²> (average value of r²) Å²

<r²>	65.896
(<r²>)^1/2	8.118

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.935650
Energy at 298.15K	-191.943079
HF Energy	-191.935650
Nuclear repulsion energy	129.032873

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	2986	74.41
2	A'	3233	2944	59.19
3	A'	3225	2937	33.12
4	A'	3194	2909	5.20
5	A'	1657	1508	0.00
6	A'	1599	1456	3.67
7	A'	1494	1360	5.73
8	A'	1296	1181	0.02
9	A'	1246	1135	5.17
10	A'	1131	1030	19.73
11	A'	1017	926	35.09
12	A'	892	813	6.95
13	A'	813	740	0.07
14	A'	84	77	5.40
15	A"	3237	2948	0.00
16	A"	3187	2902	176.80
17	A"	1626	1480	1.24
18	A"	1418	1291	1.66
19	A"	1364	1242	5.05
20	A"	1322	1204	0.00
21	A"	1248	1136	0.00
22	A"	1145	1042	129.51
23	A"	1001	911	1.87
24	A"	886	807	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20296.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 18482.1 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 HF/aug-cc-pVDZ

A	B	C
0.40720	0.40000	0.22783

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.052	0.000
C2	-0.000	1.072	0.000
C3	-0.000	-0.070	1.032
C4	-0.000	-0.070	-1.032
H5	0.888	1.699	0.000
H6	-0.888	1.699	0.000
H7	0.889	-0.144	1.658
H8	-0.889	-0.144	1.657
H9	0.889	-0.144	-1.658
H10	-0.889	-0.144	-1.657

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1237	1.4248	1.4248	2.8904	2.8910	2.0886	2.0886	2.0886	2.0886
C2	2.1237		1.5384	1.5384	1.0870	1.0870	2.2396	2.2395	2.2396	2.2395
C3	1.4248	1.5384		2.0635	2.2315	2.2316	1.0897	1.0897	2.8337	2.8331
C4	1.4248	1.5384	2.0635		2.2315	2.2316	2.8337	2.8331	1.0897	1.0897
H5	2.8904	1.0870	2.2315	2.2315		1.7754	2.4787	3.0498	2.4787	3.0498
H6	2.8910	1.0870	2.2316	2.2316	1.7754		3.0497	2.4787	3.0497	2.4787
H7	2.0886	2.2396	1.0897	2.8337	2.4787	3.0497		1.7781	3.3157	3.7618
H8	2.0886	2.2395	1.0897	2.8331	3.0498	2.4787	1.7781		3.7618	3.3143
H9	2.0886	2.2396	2.8337	1.0897	2.4787	3.0497	3.3157	3.7618		1.7781
H10	2.0886	2.2395	2.8331	1.0897	3.0498	2.4787	3.7618	3.3143	1.7781

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.484	O1	C3	H7	111.626
O1	C3	H8	111.633	O1	C4	C2	91.484
O1	C4	H9	111.626	O1	C4	H10	111.633
C2	C3	H7	115.847	C2	C3	H8	115.836
C2	C4	H9	115.847	C2	C4	H10	115.836
C3	O1	C4	92.794	C3	C2	C4	84.238
C3	C2	H5	115.342	C3	C2	H6	115.349
C4	C2	H5	115.342	C4	C2	H6	115.349
H5	C2	H6	109.505	H7	C3	H8	109.340
H9	C4	H10	109.340

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.978
2	C	0.237
3	C	1.050
4	C	1.050
5	H	-0.200
6	H	-0.200
7	H	-0.240
8	H	-0.240
9	H	-0.240
10	H	-0.240

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

	x	y	z	Total
	-0.001	2.080	0.000	2.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.210	0.002	0.000
y	0.002	-28.349	0.000
z	0.000	0.000	-23.018

Traceless
	x	y	z
x	1.473	0.002	0.000
y	0.002	-4.735	0.000
z	0.000	0.000	3.262

Polar
3z²-r²	6.523
x²-y²	4.139
xy	0.002
xz	0.000
yz	0.000

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

	x	y	z
x	5.033	-0.000	0.000
y	-0.000	5.434	0.000
z	0.000	0.000	6.162

<r²> (average value of r²) Å²

<r²>	65.895
(<r²>)^1/2	8.118

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/aug-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: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)