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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-192.884180
Energy at 298.15K
HF Energy	-192.698463
Nuclear repulsion energy	128.021856

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	2969	24.74
2	A₁	3078	2921	2.21
3	A₁	1598	1516	0.00
4	A₁	1541	1463	1.64
5	A₁	1413	1341	5.03
6	A₁	1066	1012	5.04
7	A₁	943	895	28.21
8	A₁	818	776	4.11
9	A₂	3117	2958	0.00
10	A₂	1263	1199	0.00
11	A₂	1183	1123	0.00
12	A₂	859	815	0.00
13	B₁	3184	3022	36.45
14	B₁	3116	2957	86.97
15	B₁	1222	1159	1.41
16	B₁	1167	1108	1.66
17	B₁	784	744	0.15
18	B₁	18i	17i	2.92
19	B₂	3068	2912	150.44
20	B₂	1567	1488	5.80
21	B₂	1336	1268	0.70
22	B₂	1293	1227	7.87
23	B₂	1056	1002	97.86
24	B₂	967	918	6.67

Unscaled Zero Point Vibrational Energy (zpe) 19372.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 18388.0 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 B2PLYP/6-31G*

A	B	C
0.40341	0.39192	0.22416

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.074
C2	0.000	0.000	-1.076
C3	0.000	1.036	0.063
C4	0.000	-1.036	0.063
H5	0.889	0.000	-1.707
H6	-0.889	0.000	-1.707
H7	0.891	1.669	0.131
H8	-0.891	1.669	0.131
H9	-0.891	-1.669	0.131
H10	0.891	-1.669	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1491	1.4473	1.4473	2.9195	2.9195	2.1139	2.1139	2.1139	2.1139
C2	2.1491		1.5394	1.5394	1.0909	1.0909	2.2441	2.2441	2.2441	2.2441
C3	1.4473	1.5394		2.0721	2.2356	2.2356	1.0954	1.0954	2.8489	2.8489
C4	1.4473	1.5394	2.0721		2.2356	2.2356	2.8489	2.8489	1.0954	1.0954
H5	2.9195	1.0909	2.2356	2.2356		1.7789	2.4828	3.0554	3.0554	2.4828
H6	2.9195	1.0909	2.2356	2.2356	1.7789		3.0554	2.4828	2.4828	3.0554
H7	2.1139	2.2441	1.0954	2.8489	2.4828	3.0554		1.7829	3.7842	3.3379
H8	2.1139	2.2441	1.0954	2.8489	3.0554	2.4828	1.7829		3.3379	3.7842
H9	2.1139	2.2441	2.8489	1.0954	3.0554	2.4828	3.7842	3.3379		1.7829
H10	2.1139	2.2441	2.8489	1.0954	2.4828	3.0554	3.3379	3.7842	1.7829

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.987	O1	C3	H7	111.734
O1	C3	H8	111.734	O1	C4	C2	91.987
O1	C4	H9	111.734	O1	C4	H10	111.734
C2	C3	H7	115.769	C2	C3	H8	115.769
C2	C4	H9	115.769	C2	C4	H10	115.769
C3	O1	C4	91.426	C3	C2	C4	84.600
C3	C2	H5	115.356	C3	C2	H6	115.356
C4	C2	H5	115.356	C4	C2	H6	115.356
H5	C2	H6	109.241	H7	C3	H8	108.943
H9	C4	H10	108.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.517
2	C	-0.380
3	C	-0.005
4	C	-0.005
5	H	0.164
6	H	0.164
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145

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	-2.044	2.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.180	0.000	0.000
y	0.000	-22.814	0.000
z	0.000	0.000	-27.671

Traceless
	x	y	z
x	1.063	0.000	0.000
y	0.000	3.112	0.000
z	0.000	0.000	-4.175

Polar
3z²-r²	-8.349
x²-y²	-1.366
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	4.594	0.000	0.000
y	0.000	5.514	0.000
z	0.000	0.000	4.408

<r²> (average value of r²) Å²

<r²>	66.434
(<r²>)^1/2	8.151

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-192.884180
Energy at 298.15K	-192.891339
HF Energy	-192.698453
Nuclear repulsion energy	128.031037

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3022	36.61
2	A'	3128	2969	25.29
3	A'	3116	2958	84.34
4	A'	3077	2921	4.35
5	A'	1597	1516	0.01
6	A'	1541	1463	1.64
7	A'	1413	1341	5.02
8	A'	1222	1160	1.39
9	A'	1168	1108	1.71
10	A'	1066	1012	5.09
11	A'	942	895	28.09
12	A'	823	781	4.06
13	A'	779	739	0.40
14	A'	20	19	2.95
15	A"	3117	2959	1.62
16	A"	3068	2912	148.46
17	A"	1567	1488	5.78
18	A"	1336	1268	0.68
19	A"	1293	1228	7.73
20	A"	1262	1198	0.16
21	A"	1182	1122	0.03
22	A"	1055	1002	97.61
23	A"	968	918	6.49
24	A"	858	815	0.09

Unscaled Zero Point Vibrational Energy (zpe) 19391.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 18406.1 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 B2PLYP/6-31G*

A	B	C
0.40344	0.39194	0.22426

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.045	-1.073	0.000
C2	-0.012	1.075	0.000
C3	-0.012	-0.063	1.036
C4	-0.012	-0.063	-1.036
H5	0.884	1.698	0.000
H6	-0.895	1.716	0.000
H7	0.858	-0.112	1.698
H8	-0.923	-0.151	1.638
H9	0.858	-0.112	-1.698
H10	-0.923	-0.151	-1.638

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1487	1.4473	1.4473	2.8946	2.9427	2.1140	2.1139	2.1140	2.1139
C2	2.1487		1.5393	1.5393	1.0909	1.0909	2.2479	2.2401	2.2479	2.2401
C3	1.4473	1.5393		2.0716	2.2309	2.2403	1.0951	1.0957	2.8699	2.8262
C4	1.4473	1.5393	2.0716		2.2309	2.2403	2.8699	2.8262	1.0951	1.0957
H5	2.8946	1.0909	2.2309	2.2309		1.7789	2.4823	3.0607	2.4823	3.0607
H6	2.9427	1.0909	2.2403	2.2403	1.7789		3.0499	2.4842	3.0499	2.4842
H7	2.1140	2.2479	1.0951	2.8699	2.4823	3.0499		1.7830	3.3969	3.7826
H8	2.1139	2.2401	1.0957	2.8262	3.0607	2.4842	1.7830		3.7826	3.2761
H9	2.1140	2.2479	2.8699	1.0951	2.4823	3.0499	3.3969	3.7826		1.7830
H10	2.1139	2.2401	2.8262	1.0957	3.0607	2.4842	3.7826	3.2761	1.7830

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.964	O1	C3	H7	111.762
O1	C3	H8	111.715	O1	C4	C2	91.964
O1	C4	H9	111.762	O1	C4	H10	111.715
C2	C3	H7	116.121	C2	C3	H8	115.420
C2	C4	H9	116.121	C2	C4	H10	115.420
C3	O1	C4	91.397	C3	C2	C4	84.582
C3	C2	H5	114.964	C3	C2	H6	115.756
C4	C2	H5	114.964	C4	C2	H6	115.756
H5	C2	H6	109.238	H7	C3	H8	108.950
H9	C4	H10	108.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.517
2	C	-0.380
3	C	-0.005
4	C	-0.005
5	H	0.164
6	H	0.163
7	H	0.146
8	H	0.144
9	H	0.146
10	H	0.144

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

	x	y	z	Total
	-0.087	2.041	0.000	2.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.188	0.138	0.000
y	0.138	-27.666	0.000
z	0.000	0.000	-22.811

Traceless
	x	y	z
x	1.050	0.138	0.000
y	0.138	-4.166	0.000
z	0.000	0.000	3.117

Polar
3z²-r²	6.233
x²-y²	3.478
xy	0.138
xz	0.000
yz	0.000

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

	x	y	z
x	4.596	0.001	0.000
y	0.001	4.409	0.000
z	0.000	0.000	5.514

<r²> (average value of r²) Å²

<r²>	66.422
(<r²>)^1/2	8.150

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)