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/3-21G

	hartrees
Energy at 0K	-192.042907
Energy at 298.15K	-192.050161
HF Energy	-192.042907
Nuclear repulsion energy	125.421171

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2998	19.47
2	A₁	3071	2963	5.22
3	A₁	1597	1541	0.13
4	A₁	1535	1481	3.31
5	A₁	1366	1318	0.10
6	A₁	1003	967	0.09
7	A₁	859	829	9.88
8	A₁	806	777	6.22
9	A₂	3112	3003	0.00
10	A₂	1272	1227	0.00
11	A₂	1131	1091	0.00
12	A₂	879	848	0.00
13	B₁	3165	3054	37.04
14	B₁	3111	3002	62.15
15	B₁	1212	1169	2.12
16	B₁	1095	1057	0.20
17	B₁	767	740	1.16
18	B₁	104	101	2.91
19	B₂	3061	2953	116.62
20	B₂	1568	1513	2.06
21	B₂	1308	1262	19.60
22	B₂	1279	1234	0.94
23	B₂	971	937	46.56
24	B₂	915	883	19.86

Unscaled Zero Point Vibrational Energy (zpe) 19146.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18474.6 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 B3LYPultrafine/3-21G

A	B	C
0.38382	0.37859	0.21415

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.112
C2	0.000	0.000	-1.083
C3	0.000	1.071	0.051
C4	0.000	-1.071	0.051
H5	0.895	0.000	-1.707
H6	-0.895	0.000	-1.707
H7	0.898	1.692	0.101
H8	-0.898	1.692	0.101
H9	-0.898	-1.692	0.101
H10	0.898	-1.692	0.101

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1947	1.5069	1.5069	2.9570	2.9570	2.1658	2.1658	2.1658	2.1658
C2	2.1947		1.5598	1.5598	1.0909	1.0909	2.2519	2.2519	2.2519	2.2519
C3	1.5069	1.5598		2.1414	2.2445	2.2445	1.0930	1.0930	2.9055	2.9055
C4	1.5069	1.5598	2.1414		2.2445	2.2445	2.9055	2.9055	1.0930	1.0930
H5	2.9570	1.0909	2.2445	2.2445		1.7903	2.4760	3.0570	3.0570	2.4760
H6	2.9570	1.0909	2.2445	2.2445	1.7903		3.0570	2.4760	2.4760	3.0570
H7	2.1658	2.2519	1.0930	2.9055	2.4760	3.0570		1.7956	3.8311	3.3843
H8	2.1658	2.2519	1.0930	2.9055	3.0570	2.4760	1.7956		3.3843	3.8311
H9	2.1658	2.2519	2.9055	1.0930	3.0570	2.4760	3.8311	3.3843		1.7956
H10	2.1658	2.2519	2.9055	1.0930	2.4760	3.0570	3.3843	3.8311	1.7956

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.374	O1	C3	H7	111.838
O1	C3	H8	111.838	O1	C4	C2	91.374
O1	C4	H9	111.838	O1	C4	H10	111.838
C2	C3	H7	115.044	C2	C3	H8	115.044
C2	C4	H9	115.044	C2	C4	H10	115.044
C3	O1	C4	90.556	C3	C2	C4	86.696
C3	C2	H5	114.561	C3	C2	H6	114.561
C4	C2	H5	114.561	C4	C2	H6	114.561
H5	C2	H6	110.278	H7	C3	H8	110.449
H9	C4	H10	110.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.459
2	C	-0.479
3	C	-0.122
4	C	-0.122
5	H	0.206
6	H	0.206
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192

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	-2.263	2.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.147	0.000	0.000
y	0.000	-22.479	0.000
z	0.000	0.000	-27.968

Traceless
	x	y	z
x	1.076	0.000	0.000
y	0.000	3.579	0.000
z	0.000	0.000	-4.655

Polar
3z²-r²	-9.310
x²-y²	-1.668
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	4.299	0.000	0.000
y	0.000	5.473	0.000
z	0.000	0.000	4.133

<r²> (average value of r²) Å²

<r²>	68.388
(<r²>)^1/2	8.270

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-192.042907
Energy at 298.15K	-192.050162
HF Energy	-192.042907
Nuclear repulsion energy	125.417294

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3054	37.35
2	A'	3111	3002	61.83
3	A'	3107	2998	19.47
4	A'	3071	2963	5.25
5	A'	1597	1541	0.13
6	A'	1535	1482	3.31
7	A'	1366	1318	0.10
8	A'	1212	1170	2.12
9	A'	1095	1056	0.20
10	A'	1003	967	0.08
11	A'	859	829	9.86
12	A'	805	777	6.24
13	A'	767	740	1.17
14	A'	105	101	2.92
15	A"	3112	3003	0.00
16	A"	3061	2953	116.59
17	A"	1568	1513	2.06
18	A"	1308	1262	19.67
19	A"	1279	1234	0.89
20	A"	1272	1227	0.00
21	A"	1131	1091	0.00
22	A"	971	937	46.00
23	A"	915	883	20.36
24	A"	879	848	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19146.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18474.4 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/3-21G

A	B	C
0.38384	0.37854	0.21414

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.112	0.000
C2	0.000	1.083	0.000
C3	-0.000	-0.051	1.071
C4	-0.000	-0.051	-1.071
H5	0.895	1.707	0.000
H6	-0.895	1.707	0.000
H7	0.898	-0.101	1.692
H8	-0.898	-0.101	1.692
H9	0.898	-0.101	-1.692
H10	-0.898	-0.101	-1.692

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1948	1.5072	1.5072	2.9574	2.9574	2.1661	2.1660	2.1661	2.1660
C2	2.1948		1.5596	1.5596	1.0910	1.0910	2.2518	2.2519	2.2518	2.2519
C3	1.5072	1.5596		2.1413	2.2445	2.2444	1.0931	1.0931	2.9055	2.9054
C4	1.5072	1.5596	2.1413		2.2445	2.2444	2.9055	2.9054	1.0931	1.0931
H5	2.9574	1.0910	2.2445	2.2445		1.7900	2.4761	3.0571	2.4761	3.0571
H6	2.9574	1.0910	2.2444	2.2444	1.7900		3.0569	2.4761	3.0569	2.4761
H7	2.1661	2.2518	1.0931	2.9055	2.4761	3.0569		1.7955	3.3845	3.8312
H8	2.1660	2.2519	1.0931	2.9054	3.0571	2.4761	1.7955		3.8312	3.3842
H9	2.1661	2.2518	2.9055	1.0931	2.4761	3.0569	3.3845	3.8312		1.7955
H10	2.1660	2.2519	2.9054	1.0931	3.0571	2.4761	3.8312	3.3842	1.7955

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.382	O1	C3	H7	111.841
O1	C3	H8	111.831	O1	C4	C2	91.382
O1	C4	H9	111.841	O1	C4	H10	111.831
C2	C3	H7	115.046	C2	C3	H8	115.055
C2	C4	H9	115.046	C2	C4	H10	115.055
C3	O1	C4	90.530	C3	C2	C4	86.706
C3	C2	H5	114.574	C3	C2	H6	114.569
C4	C2	H5	114.574	C4	C2	H6	114.569
H5	C2	H6	110.238	H7	C3	H8	110.438
H9	C4	H10	110.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.459
2	C	-0.479
3	C	-0.123
4	C	-0.123
5	H	0.206
6	H	0.206
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.193

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

	x	y	z	Total
	0.000	2.264	0.000	2.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.149	0.000	0.000
y	0.000	-27.968	0.000
z	0.000	0.000	-22.478

Traceless
	x	y	z
x	1.074	0.000	0.000
y	0.000	-4.654	0.000
z	0.000	0.000	3.580

Polar
3z²-r²	7.160
x²-y²	3.819
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	4.298	0.000	0.000
y	0.000	4.134	0.000
z	0.000	0.000	5.473

<r²> (average value of r²) Å²

<r²>	68.391
(<r²>)^1/2	8.270

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)