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/cc-pVTZ

	hartrees
Energy at 0K	-193.179791
Energy at 298.15K	-193.187025
HF Energy	-193.179791
Nuclear repulsion energy	128.121531

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2974	30.10
2	A₁	3020	2920	0.97
3	A₁	1546	1495	0.01
4	A₁	1497	1447	2.88
5	A₁	1377	1332	1.91
6	A₁	1043	1008	6.13
7	A₁	921	890	30.08
8	A₁	814	786	6.04
9	A₂	3052	2950	0.00
10	A₂	1236	1195	0.00
11	A₂	1163	1125	0.00
12	A₂	841	813	0.00
13	B₁	3125	3021	35.61
14	B₁	3050	2948	77.00
15	B₁	1199	1159	0.26
16	B₁	1149	1111	2.12
17	B₁	771	745	0.22
18	B₁	67	65	3.24
19	B₂	3011	2911	161.61
20	B₂	1519	1468	1.73
21	B₂	1315	1271	0.11
22	B₂	1264	1222	8.05
23	B₂	1027	992	98.77
24	B₂	939	908	5.86

Unscaled Zero Point Vibrational Energy (zpe) 19011.0 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 18377.9 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/cc-pVTZ

A	B	C
0.40280	0.39355	0.22437

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

Geometric Data calculated at B3LYPultrafine/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		2.1448	1.4468	1.4468	2.9126	2.9126	2.1108	2.1108	2.1108	2.1108
C2	2.1448		1.5395	1.5395	1.0873	1.0873	2.2427	2.2427	2.2427	2.2427
C3	1.4468	1.5395		2.0760	2.2325	2.2325	1.0925	1.0925	2.8495	2.8495
C4	1.4468	1.5395	2.0760		2.2325	2.2325	2.8495	2.8495	1.0925	1.0925
H5	2.9126	1.0873	2.2325	2.2325		1.7729	2.4806	3.0509	3.0509	2.4806
H6	2.9126	1.0873	2.2325	2.2325	1.7729		3.0509	2.4806	2.4806	3.0509
H7	2.1108	2.2427	1.0925	2.8495	2.4806	3.0509		1.7795	3.7812	3.3363
H8	2.1108	2.2427	1.0925	2.8495	3.0509	2.4806	1.7795		3.3363	3.7812
H9	2.1108	2.2427	2.8495	1.0925	3.0509	2.4806	3.7812	3.3363		1.7795
H10	2.1108	2.2427	2.8495	1.0925	2.4806	3.0509	3.3363	3.7812	1.7795

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.763	O1	C3	H7	111.693
O1	C3	H8	111.693	O1	C4	C2	91.763
O1	C4	H9	111.693	O1	C4	H10	111.693
C2	C3	H7	115.833	C2	C3	H8	115.833
C2	C4	H9	115.833	C2	C4	H10	115.833
C3	O1	C4	91.687	C3	C2	C4	84.788
C3	C2	H5	115.319	C3	C2	H6	115.319
C4	C2	H5	115.319	C4	C2	H6	115.319
H5	C2	H6	109.229	H7	C3	H8	109.059
H9	C4	H10	109.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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
	0.000	0.000	-1.904	1.904
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.341	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	2.944	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	5.143	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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-193.179791
Energy at 298.15K	-193.187025
HF Energy	-193.179791
Nuclear repulsion energy	128.125607

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3021	35.79
2	A'	3077	2974	30.14
3	A'	3050	2948	76.86
4	A'	3020	2920	0.98
5	A'	1546	1495	0.01
6	A'	1497	1447	2.88
7	A'	1377	1332	1.91
8	A'	1199	1159	0.26
9	A'	1149	1111	2.12
10	A'	1043	1008	6.11
11	A'	921	890	30.11
12	A'	814	787	6.03
13	A'	771	745	0.22
14	A'	67	65	3.24
15	A"	3052	2950	0.00
16	A"	3011	2911	161.61
17	A"	1519	1468	1.73
18	A"	1315	1271	0.11
19	A"	1265	1223	8.03
20	A"	1236	1195	0.00
21	A"	1163	1124	0.00
22	A"	1027	992	98.76
23	A"	939	908	5.91
24	A"	841	813	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19011.4 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 18378.3 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.40278	0.39364	0.22438

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

Geometric Data calculated at B3LYPultrafine/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	0.889	-0.132	1.669
H8	-0.890	-0.132	1.668
H9	0.889	-0.132	-1.669
H10	-0.890	-0.132	-1.668

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1445	1.4468	1.4468	2.9126	2.9125	2.1109	2.1109	2.1109	2.1109
C2	2.1445		1.5394	1.5394	1.0873	1.0873	2.2426	2.2424	2.2426	2.2424
C3	1.4468	1.5394		2.0760	2.2326	2.2324	1.0925	1.0925	2.8498	2.8494
C4	1.4468	1.5394	2.0760		2.2326	2.2324	2.8498	2.8494	1.0925	1.0925
H5	2.9126	1.0873	2.2326	2.2326		1.7726	2.4808	3.0508	2.4808	3.0508
H6	2.9125	1.0873	2.2324	2.2324	1.7726		3.0507	2.4802	3.0507	2.4802
H7	2.1109	2.2426	1.0925	2.8498	2.4808	3.0507		1.7795	3.3371	3.7813
H8	2.1109	2.2424	1.0925	2.8494	3.0508	2.4802	1.7795		3.7813	3.3358
H9	2.1109	2.2426	2.8498	1.0925	2.4808	3.0507	3.3371	3.7813		1.7795
H10	2.1109	2.2424	2.8494	1.0925	3.0508	2.4802	3.7813	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	91.753	O1	C3	H7	111.703
O1	C3	H8	111.704	O1	C4	C2	91.753
O1	C4	H9	111.703	O1	C4	H10	111.704
C2	C3	H7	115.835	C2	C3	H8	115.821
C2	C4	H9	115.835	C2	C4	H10	115.821
C3	O1	C4	91.694	C3	C2	C4	84.801
C3	C2	H5	115.337	C3	C2	H6	115.316
C4	C2	H5	115.337	C4	C2	H6	115.316
H5	C2	H6	109.198	H7	C3	H8	109.058
H9	C4	H10	109.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	1.904	0.000	1.904
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.341	0.002	0.000
y	0.002	-27.971	0.000
z	0.000	0.000	-23.212

Traceless
	x	y	z
x	1.250	0.002	0.000
y	0.002	-4.195	0.000
z	0.000	0.000	2.945

Polar
3z²-r²	5.890
x²-y²	3.630
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	5.142	-0.000	0.000
y	-0.000	5.328	0.000
z	0.000	0.000	6.321

<r²> (average value of r²) Å²

<r²>	66.536
(<r²>)^1/2	8.157

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)