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 B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-193.122412
Energy at 298.15K	-193.129605
HF Energy	-193.122412
Nuclear repulsion energy	127.720988

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2970	30.16
2	A₁	3036	2923	0.71
3	A₁	1548	1491	0.14
4	A₁	1499	1444	3.14
5	A₁	1377	1326	3.70
6	A₁	1043	1004	7.51
7	A₁	924	890	35.10
8	A₁	810	780	4.63
9	A₂	3074	2960	0.00
10	A₂	1233	1187	0.00
11	A₂	1160	1117	0.00
12	A₂	841	809	0.00
13	B₁	3140	3022	37.06
14	B₁	3072	2958	74.39
15	B₁	1195	1151	0.53
16	B₁	1148	1105	2.36
17	B₁	772	743	0.35
18	B₁	54	52	4.27
19	B₂	3027	2915	162.47
20	B₂	1520	1463	2.30
21	B₂	1314	1265	0.00
22	B₂	1264	1217	9.85
23	B₂	1033	995	103.01
24	B₂	944	908	5.78

Unscaled Zero Point Vibrational Energy (zpe) 19057.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 18346.1 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 B3LYPultrafine/6-31+G**

A	B	C
0.40068	0.39074	0.22306

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

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	-1.078
C3	0.000	1.041	0.063
C4	0.000	-1.041	0.063
H5	0.891	0.000	-1.710
H6	-0.891	0.000	-1.710
H7	0.894	1.672	0.136
H8	-0.894	1.672	0.136
H9	-0.894	-1.672	0.136
H10	0.894	-1.672	0.136

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1521	1.4511	1.4511	2.9234	2.9234	2.1150	2.1150	2.1150	2.1150
C2	2.1521		1.5441	1.5441	1.0923	1.0923	2.2510	2.2510	2.2510	2.2510
C3	1.4511	1.5441		2.0812	2.2405	2.2405	1.0966	1.0966	2.8566	2.8566
C4	1.4511	1.5441	2.0812		2.2405	2.2405	2.8566	2.8566	1.0966	1.0966
H5	2.9234	1.0923	2.2405	2.2405		1.7814	2.4906	3.0640	3.0640	2.4906
H6	2.9234	1.0923	2.2405	2.2405	1.7814		3.0640	2.4906	2.4906	3.0640
H7	2.1150	2.2510	1.0966	2.8566	2.4906	3.0640		1.7878	3.7912	3.3431
H8	2.1150	2.2510	1.0966	2.8566	3.0640	2.4906	1.7878		3.3431	3.7912
H9	2.1150	2.2510	2.8566	1.0966	3.0640	2.4906	3.7912	3.3431		1.7878
H10	2.1150	2.2510	2.8566	1.0966	2.4906	3.0640	3.3431	3.7912	1.7878

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.811	O1	C3	H7	111.475
O1	C3	H8	111.475	O1	C4	C2	91.811
O1	C4	H9	111.475	O1	C4	H10	111.475
C2	C3	H7	115.918	C2	C3	H8	115.918
C2	C4	H9	115.918	C2	C4	H10	115.918
C3	O1	C4	91.636	C3	C2	C4	84.742
C3	C2	H5	115.319	C3	C2	H6	115.319
C4	C2	H5	115.319	C4	C2	H6	115.319
H5	C2	H6	109.259	H7	C3	H8	109.206
H9	C4	H10	109.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.412
2	C	-0.268
3	C	-0.072
4	C	-0.072
5	H	0.150
6	H	0.150
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131

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	-2.214	2.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.497	0.000	0.000
y	0.000	-23.122	0.000
z	0.000	0.000	-28.569

Traceless
	x	y	z
x	1.349	0.000	0.000
y	0.000	3.411	0.000
z	0.000	0.000	-4.760

Polar
3z²-r²	-9.520
x²-y²	-1.374
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	5.085	0.000	0.000
y	0.000	6.149	0.000
z	0.000	0.000	5.306

<r²> (average value of r²) Å²

<r²>	66.989
(<r²>)^1/2	8.185

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-193.122412
Energy at 298.15K	-193.129605
HF Energy	-193.122412
Nuclear repulsion energy	127.725762

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3022	37.23
2	A'	3085	2970	30.19
3	A'	3072	2958	74.28
4	A'	3036	2923	0.72
5	A'	1548	1491	0.14
6	A'	1500	1444	3.14
7	A'	1377	1326	3.70
8	A'	1195	1151	0.53
9	A'	1148	1105	2.36
10	A'	1043	1004	7.52
11	A'	924	890	35.09
12	A'	811	780	4.62
13	A'	772	743	0.35
14	A'	54	52	4.27
15	A"	3074	2960	0.00
16	A"	3027	2914	162.53
17	A"	1520	1464	2.30
18	A"	1314	1265	0.00
19	A"	1264	1217	9.84
20	A"	1233	1187	0.00
21	A"	1160	1117	0.00
22	A"	1034	995	103.06
23	A"	944	909	5.77
24	A"	841	810	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19057.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 18346.4 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 B3LYPultrafine/6-31+G**

A	B	C
0.40071	0.39078	0.22308

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.074	0.000
C2	0.000	1.078	0.000
C3	0.000	-0.063	1.041
C4	0.000	-0.063	-1.041
H5	0.890	1.711	0.000
H6	-0.891	1.710	0.000
H7	0.894	-0.136	1.672
H8	-0.894	-0.136	1.671
H9	0.894	-0.136	-1.672
H10	-0.894	-0.136	-1.671

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1519	1.4510	1.4510	2.9236	2.9232	2.1149	2.1151	2.1149	2.1151
C2	2.1519		1.5440	1.5440	1.0924	1.0924	2.2510	2.2508	2.2510	2.2508
C3	1.4510	1.5440		2.0811	2.2407	2.2405	1.0966	1.0966	2.8566	2.8565
C4	1.4510	1.5440	2.0811		2.2407	2.2405	2.8566	2.8565	1.0966	1.0966
H5	2.9236	1.0924	2.2407	2.2407		1.7812	2.4909	3.0638	2.4909	3.0638
H6	2.9232	1.0924	2.2405	2.2405	1.7812		3.0640	2.4903	3.0640	2.4903
H7	2.1149	2.2510	1.0966	2.8566	2.4909	3.0640		1.7878	3.3432	3.7911
H8	2.1151	2.2508	1.0966	2.8565	3.0638	2.4903	1.7878		3.7911	3.3430
H9	2.1149	2.2510	2.8566	1.0966	2.4909	3.0640	3.3432	3.7911		1.7878
H10	2.1151	2.2508	2.8565	1.0966	3.0638	2.4903	3.7911	3.3430	1.7878

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.809	O1	C3	H7	111.475
O1	C3	H8	111.485	O1	C4	C2	91.809
O1	C4	H9	111.475	O1	C4	H10	111.485
C2	C3	H7	115.926	C2	C3	H8	115.904
C2	C4	H9	115.926	C2	C4	H10	115.904
C3	O1	C4	91.639	C3	C2	C4	84.743
C3	C2	H5	115.337	C3	C2	H6	115.319
C4	C2	H5	115.337	C4	C2	H6	115.319
H5	C2	H6	109.230	H7	C3	H8	109.204
H9	C4	H10	109.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.412
2	C	-0.268
3	C	-0.072
4	C	-0.072
5	H	0.150
6	H	0.150
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131

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

	x	y	z	Total
	-0.000	2.214	0.000	2.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.498	-0.001	0.000
y	-0.001	-28.568	0.000
z	0.000	0.000	-23.123

Traceless
	x	y	z
x	1.348	-0.001	0.000
y	-0.001	-4.758	0.000
z	0.000	0.000	3.410

Polar
3z²-r²	6.821
x²-y²	4.071
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	5.085	-0.000	0.000
y	-0.000	5.306	0.000
z	0.000	0.000	6.149

<r²> (average value of r²) Å²

<r²>	66.985
(<r²>)^1/2	8.184

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYPultrafine/6-31+G**

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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)