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 B3PW91/3-21G

	hartrees
Energy at 0K	-191.974322
Energy at 298.15K	-191.981570
HF Energy	-191.974322
Nuclear repulsion energy	125.709603

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2995	17.75
2	A₁	3077	2958	5.18
3	A₁	1591	1529	0.21
4	A₁	1525	1466	4.69
5	A₁	1365	1312	0.69
6	A₁	1016	977	0.07
7	A₁	875	841	11.51
8	A₁	804	773	5.66
9	A₂	3123	3002	0.00
10	A₂	1272	1222	0.00
11	A₂	1135	1091	0.00
12	A₂	877	843	0.00
13	B₁	3179	3055	30.91
14	B₁	3122	3001	60.89
15	B₁	1210	1163	2.22
16	B₁	1096	1054	0.15
17	B₁	767	737	1.74
18	B₁	94	90	3.05
19	B₂	3067	2948	114.85
20	B₂	1560	1499	1.06
21	B₂	1307	1257	22.00
22	B₂	1280	1230	2.24
23	B₂	990	952	48.02
24	B₂	930	894	19.11

Unscaled Zero Point Vibrational Energy (zpe) 19188.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 18443.5 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 B3PW91/3-21G

A	B	C
0.38621	0.37996	0.21539

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.109
C2	0.000	0.000	-1.081
C3	0.000	1.066	0.052
C4	0.000	-1.066	0.052
H5	0.896	0.000	-1.704
H6	-0.896	0.000	-1.704
H7	0.899	1.688	0.101
H8	-0.899	1.688	0.101
H9	-0.899	-1.688	0.101
H10	0.899	-1.688	0.101

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1897	1.5015	1.5015	2.9525	2.9525	2.1616	2.1616	2.1616	2.1616
C2	2.1897		1.5555	1.5555	1.0919	1.0919	2.2482	2.2482	2.2482	2.2482
C3	1.5015	1.5555		2.1326	2.2414	2.2414	1.0939	1.0939	2.8977	2.8977
C4	1.5015	1.5555	2.1326		2.2414	2.2414	2.8977	2.8977	1.0939	1.0939
H5	2.9525	1.0919	2.2414	2.2414		1.7927	2.4717	3.0548	3.0548	2.4717
H6	2.9525	1.0919	2.2414	2.2414	1.7927		3.0548	2.4717	2.4717	3.0548
H7	2.1616	2.2482	1.0939	2.8977	2.4717	3.0548		1.7974	3.8247	3.3761
H8	2.1616	2.2482	1.0939	2.8977	3.0548	2.4717	1.7974		3.3761	3.8247
H9	2.1616	2.2482	2.8977	1.0939	3.0548	2.4717	3.8247	3.3761		1.7974
H10	2.1616	2.2482	2.8977	1.0939	2.4717	3.0548	3.3761	3.8247	1.7974

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.479	O1	C3	H7	111.823
O1	C3	H8	111.823	O1	C4	C2	91.479
O1	C4	H9	111.823	O1	C4	H10	111.823
C2	C3	H7	114.999	C2	C3	H8	114.999
C2	C4	H9	114.999	C2	C4	H10	114.999
C3	O1	C4	90.490	C3	C2	C4	86.551
C3	C2	H5	114.567	C3	C2	H6	114.567
C4	C2	H5	114.567	C4	C2	H6	114.567
H5	C2	H6	110.355	H7	C3	H8	110.473
H9	C4	H10	110.473

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.464
2	C	-0.534
3	C	-0.162
4	C	-0.162
5	H	0.231
6	H	0.231
7	H	0.215
8	H	0.215
9	H	0.215
10	H	0.215

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	-2.300	2.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.991	0.000	0.000
y	0.000	-22.322	0.000
z	0.000	0.000	-27.929

Traceless
	x	y	z
x	1.135	0.000	0.000
y	0.000	3.638	0.000
z	0.000	0.000	-4.773

Polar
3z²-r²	-9.545
x²-y²	-1.669
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	4.307	0.000	0.000
y	0.000	5.454	0.000
z	0.000	0.000	4.135

<r²> (average value of r²) Å²

<r²>	68.064
(<r²>)^1/2	8.250

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-191.974322
Energy at 298.15K	-191.981571
HF Energy	-191.974322
Nuclear repulsion energy	125.707666

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3055	31.16
2	A'	3122	3001	60.64
3	A'	3115	2994	17.74
4	A'	3077	2958	5.21
5	A'	1591	1529	0.21
6	A'	1525	1466	4.68
7	A'	1365	1312	0.69
8	A'	1210	1163	2.23
9	A'	1096	1053	0.14
10	A'	1016	977	0.06
11	A'	875	841	11.49
12	A'	804	773	5.67
13	A'	767	737	1.75
14	A'	94	90	3.05
15	A"	3123	3001	0.00
16	A"	3067	2948	114.83
17	A"	1560	1499	1.05
18	A"	1308	1257	22.06
19	A"	1280	1230	2.16
20	A"	1272	1222	0.00
21	A"	1135	1091	0.00
22	A"	990	951	47.63
23	A"	930	894	19.46
24	A"	877	843	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19187.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 18443.4 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 B3PW91/3-21G

A	B	C
0.38624	0.37992	0.21538

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.002	-1.109	0.000
C2	-0.001	1.081	0.000
C3	-0.001	-0.051	1.066
C4	-0.001	-0.051	-1.066
H5	0.896	1.704	0.000
H6	-0.896	1.705	0.000
H7	0.897	-0.100	1.689
H8	-0.900	-0.102	1.687
H9	0.897	-0.100	-1.689
H10	-0.900	-0.102	-1.687

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1898	1.5017	1.5017	2.9518	2.9540	2.1617	2.1617	2.1617	2.1617
C2	2.1898		1.5553	1.5553	1.0919	1.0920	2.2484	2.2479	2.2484	2.2479
C3	1.5017	1.5553		2.1324	2.2412	2.2416	1.0940	1.0940	2.8986	2.8966
C4	1.5017	1.5553	2.1324		2.2412	2.2416	2.8986	2.8966	1.0940	1.0940
H5	2.9518	1.0919	2.2412	2.2412		1.7924	2.4719	3.0550	2.4719	3.0550
H6	2.9540	1.0920	2.2416	2.2416	1.7924		3.0546	2.4719	3.0546	2.4719
H7	2.1617	2.2484	1.0940	2.8986	2.4719	3.0546		1.7973	3.3788	3.8247
H8	2.1617	2.2479	1.0940	2.8966	3.0550	2.4719	1.7973		3.8247	3.3735
H9	2.1617	2.2484	2.8986	1.0940	2.4719	3.0546	3.3788	3.8247		1.7973
H10	2.1617	2.2479	2.8966	1.0940	3.0550	2.4719	3.8247	3.3735	1.7973

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.486	O1	C3	H7	111.817
O1	C3	H8	111.816	O1	C4	C2	91.486
O1	C4	H9	111.817	O1	C4	H10	111.816
C2	C3	H7	115.028	C2	C3	H8	114.989
C2	C4	H9	115.028	C2	C4	H10	114.989
C3	O1	C4	90.469	C3	C2	C4	86.559
C3	C2	H5	114.558	C3	C2	H6	114.596
C4	C2	H5	114.558	C4	C2	H6	114.596
H5	C2	H6	110.318	H7	C3	H8	110.463
H9	C4	H10	110.463

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.464
2	C	-0.534
3	C	-0.162
4	C	-0.162
5	H	0.231
6	H	0.231
7	H	0.215
8	H	0.215
9	H	0.215
10	H	0.215

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

	x	y	z	Total
	-0.004	2.301	0.000	2.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.992	0.006	0.000
y	0.006	-27.928	0.000
z	0.000	0.000	-22.322

Traceless
	x	y	z
x	1.132	0.006	0.000
y	0.006	-4.771	0.000
z	0.000	0.000	3.639

Polar
3z²-r²	7.277
x²-y²	3.936
xy	0.006
xz	0.000
yz	0.000

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

	x	y	z
x	4.307	-0.000	0.000
y	-0.000	4.135	0.000
z	0.000	0.000	5.454

<r²> (average value of r²) Å²

<r²>	68.065
(<r²>)^1/2	8.250

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)