CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	CS	¹A^'

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.936464
Energy at 298.15K
HF Energy	-192.936464
Nuclear repulsion energy	127.487824

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	2979	27.53
2	A₁	2946	2913	0.04
3	A₁	1485	1469	0.01
4	A₁	1440	1423	3.77
5	A₁	1320	1305	0.72
6	A₁	1023	1011	3.98
7	A₁	898	888	30.27
8	A₁	776	768	5.72
9	A₂	2978	2944	0.00
10	A₂	1193	1180	0.00
11	A₂	1122	1110	0.00
12	A₂	810	801	0.00
13	B₁	3066	3031	25.40
14	B₁	2975	2942	74.68
15	B₁	1152	1139	0.30
16	B₁	1102	1090	1.12
17	B₁	742	734	0.31
18	B₁	43i	42i	2.87
19	B₂	2936	2904	165.93
20	B₂	1458	1441	0.75
21	B₂	1261	1247	0.20
22	B₂	1210	1197	8.88
23	B₂	1000	989	88.99
24	B₂	928	918	10.25

Unscaled Zero Point Vibrational Energy (zpe) 18395.6 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 18189.6 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.39994	0.38911	0.22252

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

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	-1.077
C3	0.000	1.040	0.060
C4	0.000	-1.040	0.060
H5	0.894	0.000	-1.711
H6	-0.894	0.000	-1.711
H7	0.898	1.676	0.132
H8	-0.898	1.676	0.132
H9	-0.898	-1.676	0.132
H10	0.898	-1.676	0.132

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1563	1.4567	1.4567	2.9299	2.9299	2.1242	2.1242	2.1242	2.1242
C2	2.1563		1.5408	1.5408	1.0956	1.0956	2.2523	2.2523	2.2523	2.2523
C3	1.4567	1.5408		2.0807	2.2396	2.2396	1.1020	1.1020	2.8613	2.8613
C4	1.4567	1.5408	2.0807		2.2396	2.2396	2.8613	2.8613	1.1020	1.1020
H5	2.9299	1.0956	2.2396	2.2396		1.7871	2.4903	3.0675	3.0675	2.4903
H6	2.9299	1.0956	2.2396	2.2396	1.7871		3.0675	2.4903	2.4903	3.0675
H7	2.1242	2.2523	1.1020	2.8613	2.4903	3.0675		1.7952	3.8017	3.3512
H8	2.1242	2.2523	1.1020	2.8613	3.0675	2.4903	1.7952		3.3512	3.8017
H9	2.1242	2.2523	2.8613	1.1020	3.0675	2.4903	3.8017	3.3512		1.7952
H10	2.1242	2.2523	2.8613	1.1020	2.4903	3.0675	3.3512	3.8017	1.7952

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.957	O1	C3	H7	111.483
O1	C3	H8	111.483	O1	C4	C2	91.957
O1	C4	H9	111.483	O1	C4	H10	111.483
C2	C3	H7	115.921	C2	C3	H8	115.921
C2	C4	H9	115.921	C2	C4	H10	115.921
C3	O1	C4	91.151	C3	C2	C4	84.934
C3	C2	H5	115.269	C3	C2	H6	115.269
C4	C2	H5	115.269	C4	C2	H6	115.269
H5	C2	H6	109.284	H7	C3	H8	109.083
H9	C4	H10	109.083

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.530
2	C	-0.363
3	C	-0.157
4	C	-0.157
5	H	0.189
6	H	0.189
7	H	0.208
8	H	0.208
9	H	0.208
10	H	0.208

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	-1.888	1.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.515	0.000	0.000
y	0.000	-23.522	0.000
z	0.000	0.000	-28.249

Traceless
	x	y	z
x	1.370	0.000	0.000
y	0.000	2.860	0.000
z	0.000	0.000	-4.230

Polar
3z²-r²	-8.460
x²-y²	-0.993
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	5.684	0.000	0.000
y	0.000	7.036	0.000
z	0.000	0.000	6.175

<r²> (average value of r²) Å²

<r²>	67.164
(<r²>)^1/2	8.195

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.936475
Energy at 298.15K	-192.943613
HF Energy	-192.936475
Nuclear repulsion energy	127.549981

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3030	26.29
2	A'	3012	2978	28.37
3	A'	2981	2947	55.98
4	A'	2941	2908	20.26
5	A'	1484	1468	0.04
6	A'	1439	1423	3.75
7	A'	1319	1304	0.69
8	A'	1154	1141	0.25
9	A'	1105	1093	1.42
10	A'	1024	1012	4.46
11	A'	897	887	29.23
12	A'	799	790	6.54
13	A'	719	711	1.02
14	A'	62	62	2.98
15	A"	2983	2949	15.66
16	A"	2932	2900	146.68
17	A"	1457	1440	0.69
18	A"	1260	1246	0.23
19	A"	1215	1201	6.72
20	A"	1188	1174	2.34
21	A"	1120	1107	0.16
22	A"	996	985	87.51
23	A"	929	918	8.80
24	A"	809	800	0.60

Unscaled Zero Point Vibrational Energy (zpe) 18443.8 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 18237.3 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.40019	0.38917	0.22326

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.121	-1.072	0.000
C2	-0.033	1.076	0.000
C3	-0.033	-0.062	1.038
C4	-0.033	-0.062	-1.038
H5	0.878	1.685	0.000
H6	-0.909	1.733	0.000
H7	0.805	-0.083	1.753
H8	-0.980	-0.192	1.588
H9	0.805	-0.083	-1.753
H10	-0.980	-0.192	-1.588

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1531	1.4568	1.4568	2.8590	2.9882	2.1252	2.1236	2.1252	2.1236
C2	2.1531		1.5403	1.5403	1.0959	1.0957	2.2620	2.2418	2.2620	2.2418
C3	1.4568	1.5403		2.0770	2.2271	2.2513	1.1009	1.1031	2.9141	2.7952
C4	1.4568	1.5403	2.0770		2.2271	2.2513	2.9141	2.7952	1.1009	1.1031
H5	2.8590	1.0959	2.2271	2.2271		1.7880	2.4909	3.0818	2.4909	3.0818
H6	2.9882	1.0957	2.2513	2.2513	1.7880		3.0510	2.4962	3.0510	2.4962
H7	2.1252	2.2620	1.1009	2.9141	2.4909	3.0510		1.7960	3.5053	3.7892
H8	2.1236	2.2418	1.1031	2.7952	3.0818	2.4962	1.7960		3.7892	3.1759
H9	2.1252	2.2620	2.9141	1.1009	2.4909	3.0510	3.5053	3.7892		1.7960
H10	2.1236	2.2418	2.7952	1.1031	3.0818	2.4962	3.7892	3.1759	1.7960

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.801	O1	C3	H7	111.631
O1	C3	H8	111.359	O1	C4	C2	91.801
O1	C4	H9	111.631	O1	C4	H10	111.359
C2	C3	H7	116.857	C2	C3	H8	115.008
C2	C4	H9	116.857	C2	C4	H10	115.008
C3	O1	C4	90.935	C3	C2	C4	84.786
C3	C2	H5	114.250	C3	C2	H6	116.299
C4	C2	H5	114.250	C4	C2	H6	116.299
H5	C2	H6	109.349	H7	C3	H8	109.155
H9	C4	H10	109.155

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.531
2	C	-0.371
3	C	-0.159
4	C	-0.159
5	H	0.176
6	H	0.204
7	H	0.223
8	H	0.197
9	H	0.223
10	H	0.197

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

	x	y	z	Total
	-0.226	1.868	0.000	1.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.593	0.407	0.000
y	0.407	-28.204	0.000
z	0.000	0.000	-23.497

Traceless
	x	y	z
x	1.257	0.407	0.000
y	0.407	-4.159	0.000
z	0.000	0.000	2.902

Polar
3z²-r²	5.803
x²-y²	3.611
xy	0.407
xz	0.000
yz	0.000

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

	x	y	z
x	5.718	-0.045	0.000
y	-0.045	6.178	0.000
z	0.000	0.000	7.029

<r²> (average value of r²) Å²

<r²>	67.075
(<r²>)^1/2	8.190

All results from a given calculation for C₃H₆O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)