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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-193.179775
Energy at 298.15K	-193.186994
HF Energy	-193.179775
Nuclear repulsion energy	128.121283

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2974	30.14
2	A₁	3021	2920	0.98
3	A₁	1546	1494	0.01
4	A₁	1497	1447	2.85
5	A₁	1378	1331	1.92
6	A₁	1042	1008	6.14
7	A₁	921	890	30.10
8	A₁	813	786	6.04
9	A₂	3052	2950	0.00
10	A₂	1237	1195	0.00
11	A₂	1162	1123	0.00
12	A₂	840	812	0.00
13	B₁	3125	3021	35.86
14	B₁	3050	2948	76.77
15	B₁	1199	1159	0.26
16	B₁	1149	1110	2.11
17	B₁	771	745	0.22
18	B₁	60	58	3.24
19	B₂	3012	2911	161.59
20	B₂	1518	1467	1.75
21	B₂	1315	1271	0.13
22	B₂	1265	1222	8.03
23	B₂	1026	992	98.58
24	B₂	939	907	6.00

Unscaled Zero Point Vibrational Energy (zpe) 19005.9 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 18371.1 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 B3LYP/cc-pVTZ

A	B	C
0.40281	0.39355	0.22437

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.071
C2	0.000	0.000	-1.074
C3	0.000	1.038	0.063
C4	0.000	-1.038	0.063
H5	0.886	0.000	-1.704
H6	-0.886	0.000	-1.704
H7	0.890	1.668	0.132
H8	-0.890	1.668	0.132
H9	-0.890	-1.668	0.132
H10	0.890	-1.668	0.132

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1449	1.4468	1.4468	2.9127	2.9127	2.1108	2.1108	2.1108	2.1108
C2	2.1449		1.5395	1.5395	1.0873	1.0873	2.2426	2.2426	2.2426	2.2426
C3	1.4468	1.5395		2.0759	2.2325	2.2325	1.0925	1.0925	2.8495	2.8495
C4	1.4468	1.5395	2.0759		2.2325	2.2325	2.8495	2.8495	1.0925	1.0925
H5	2.9127	1.0873	2.2325	2.2325		1.7728	2.4806	3.0509	3.0509	2.4806
H6	2.9127	1.0873	2.2325	2.2325	1.7728		3.0509	2.4806	2.4806	3.0509
H7	2.1108	2.2426	1.0925	2.8495	2.4806	3.0509		1.7796	3.7812	3.3363
H8	2.1108	2.2426	1.0925	2.8495	3.0509	2.4806	1.7796		3.3363	3.7812
H9	2.1108	2.2426	2.8495	1.0925	3.0509	2.4806	3.7812	3.3363		1.7796
H10	2.1108	2.2426	2.8495	1.0925	2.4806	3.0509	3.3363	3.7812	1.7796

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.764	O1	C3	H7	111.694
O1	C3	H8	111.694	O1	C4	C2	91.764
O1	C4	H9	111.694	O1	C4	H10	111.694
C2	C3	H7	115.830	C2	C3	H8	115.830
C2	C4	H9	115.830	C2	C4	H10	115.830
C3	O1	C4	91.684	C3	C2	C4	84.788
C3	C2	H5	115.322	C3	C2	H6	115.322
C4	C2	H5	115.322	C4	C2	H6	115.322
H5	C2	H6	109.221	H7	C3	H8	109.061
H9	C4	H10	109.061

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.324
2	C	-0.244
3	C	0.054
4	C	0.054
5	H	0.099
6	H	0.099
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066

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	-1.905	1.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.340	0.000	0.000
y	0.000	-23.213	0.000
z	0.000	0.000	-27.972

Traceless
	x	y	z
x	1.252	0.000	0.000
y	0.000	2.943	0.000
z	0.000	0.000	-4.195

Polar
3z²-r²	-8.390
x²-y²	-1.128
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	5.142	0.000	0.000
y	0.000	6.321	0.000
z	0.000	0.000	5.329

<r²> (average value of r²) Å²

<r²>	66.539
(<r²>)^1/2	8.157

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-193.179775
Energy at 298.15K	-193.186994
HF Energy	-193.179775
Nuclear repulsion energy	128.125732

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3020	36.13
2	A'	3076	2974	30.19
3	A'	3050	2948	76.55
4	A'	3021	2920	0.99
5	A'	1546	1494	0.01
6	A'	1497	1447	2.85
7	A'	1378	1332	1.92
8	A'	1199	1159	0.27
9	A'	1149	1110	2.11
10	A'	1043	1008	6.10
11	A'	921	890	30.14
12	A'	813	786	6.04
13	A'	771	745	0.22
14	A'	60	58	3.23
15	A"	3052	2951	0.00
16	A"	3012	2911	161.59
17	A"	1518	1467	1.75
18	A"	1315	1271	0.14
19	A"	1265	1223	8.01
20	A"	1237	1195	0.00
21	A"	1162	1123	0.00
22	A"	1026	992	98.53
23	A"	939	908	6.07
24	A"	840	812	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19006.4 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 18371.6 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 B3LYP/cc-pVTZ

A	B	C
0.40282	0.39361	0.22438

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.071	0.000
C2	-0.000	1.074	0.000
C3	-0.000	-0.063	1.038
C4	-0.000	-0.063	-1.038
H5	0.886	1.704	0.000
H6	-0.887	1.703	0.000
H7	0.890	-0.132	1.668
H8	-0.890	-0.132	1.668
H9	0.890	-0.132	-1.668
H10	-0.890	-0.132	-1.668

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1446	1.4468	1.4468	2.9129	2.9126	2.1109	2.1109	2.1109	2.1109
C2	2.1446		1.5393	1.5393	1.0874	1.0874	2.2424	2.2423	2.2424	2.2423
C3	1.4468	1.5393		2.0759	2.2327	2.2323	1.0925	1.0925	2.8497	2.8493
C4	1.4468	1.5393	2.0759		2.2327	2.2323	2.8497	2.8493	1.0925	1.0925
H5	2.9129	1.0874	2.2327	2.2327		1.7725	2.4809	3.0508	2.4809	3.0508
H6	2.9126	1.0874	2.2323	2.2323	1.7725		3.0507	2.4801	3.0507	2.4801
H7	2.1109	2.2424	1.0925	2.8497	2.4809	3.0507		1.7795	3.3369	3.7812
H8	2.1109	2.2423	1.0925	2.8493	3.0508	2.4801	1.7795		3.7812	3.3358
H9	2.1109	2.2424	2.8497	1.0925	2.4809	3.0507	3.3369	3.7812		1.7795
H10	2.1109	2.2423	2.8493	1.0925	3.0508	2.4801	3.7812	3.3358	1.7795

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.758	O1	C3	H7	111.704
O1	C3	H8	111.701	O1	C4	C2	91.758
O1	C4	H9	111.704	O1	C4	H10	111.701
C2	C3	H7	115.832	C2	C3	H8	115.819
C2	C4	H9	115.832	C2	C4	H10	115.819
C3	O1	C4	91.683	C3	C2	C4	84.801
C3	C2	H5	115.348	C3	C2	H6	115.318
C4	C2	H5	115.348	C4	C2	H6	115.318
H5	C2	H6	109.179	H7	C3	H8	109.060
H9	C4	H10	109.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.324
2	C	-0.243
3	C	0.054
4	C	0.054
5	H	0.099
6	H	0.099
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066

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

	x	y	z	Total
	-0.001	1.905	0.000	1.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.341	0.001	0.000
y	0.001	-27.971	0.000
z	0.000	0.000	-23.212

Traceless
	x	y	z
x	1.250	0.001	0.000
y	0.001	-4.194	0.000
z	0.000	0.000	2.944

Polar
3z²-r²	5.889
x²-y²	3.630
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	5.142	0.000	0.000
y	0.000	5.329	0.000
z	0.000	0.000	6.321

<r²> (average value of r²) Å²

<r²>	66.535
(<r²>)^1/2	8.157

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)