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/LANL2DZ

	hartrees
Energy at 0K	-193.078747
Energy at 298.15K	-193.086019
HF Energy	-193.078747
Nuclear repulsion energy	125.557499

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2983	31.39
2	A₁	3076	2957	3.68
3	A₁	1550	1490	0.12
4	A₁	1517	1459	7.38
5	A₁	1372	1319	0.55
6	A₁	1027	987	0.00
7	A₁	873	839	24.71
8	A₁	798	767	7.61
9	A₂	3135	3014	0.00
10	A₂	1242	1193	0.00
11	A₂	1125	1081	0.00
12	A₂	864	830	0.00
13	B₁	3175	3052	79.96
14	B₁	3132	3010	48.61
15	B₁	1202	1156	1.30
16	B₁	1119	1076	0.19
17	B₁	794	763	4.39
18	B₁	113	109	7.87
19	B₂	3069	2950	160.00
20	B₂	1526	1467	0.10
21	B₂	1333	1281	12.99
22	B₂	1294	1243	13.45
23	B₂	992	954	28.70
24	B₂	936	900	34.88

Unscaled Zero Point Vibrational Energy (zpe) 19182.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 18438.6 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/LANL2DZ

A	B	C
0.38524	0.37922	0.21477

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.107
C2	0.000	0.000	-1.084
C3	0.000	1.068	0.050
C4	0.000	-1.068	0.050
H5	0.892	0.000	-1.716
H6	-0.892	0.000	-1.716
H7	0.899	1.691	0.122
H8	-0.899	1.691	0.122
H9	-0.899	-1.691	0.122
H10	0.899	-1.691	0.122

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1906	1.5024	1.5024	2.9602	2.9602	2.1536	2.1536	2.1536	2.1536
C2	2.1906		1.5574	1.5574	1.0934	1.0934	2.2631	2.2631	2.2631	2.2631
C3	1.5024	1.5574		2.1357	2.2481	2.2481	1.0961	1.0961	2.9027	2.9027
C4	1.5024	1.5574	2.1357		2.2481	2.2481	2.9027	2.9027	1.0961	1.0961
H5	2.9602	1.0934	2.2481	2.2481		1.7846	2.4975	3.0732	3.0732	2.4975
H6	2.9602	1.0934	2.2481	2.2481	1.7846		3.0732	2.4975	2.4975	3.0732
H7	2.1536	2.2631	1.0961	2.9027	2.4975	3.0732		1.7971	3.8304	3.3827
H8	2.1536	2.2631	1.0961	2.9027	3.0732	2.4975	1.7971		3.3827	3.8304
H9	2.1536	2.2631	2.9027	1.0961	3.0732	2.4975	3.8304	3.3827		1.7971
H10	2.1536	2.2631	2.9027	1.0961	2.4975	3.0732	3.3827	3.8304	1.7971

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.418	O1	C3	H7	110.984
O1	C3	H8	110.984	O1	C4	C2	91.418
O1	C4	H9	110.984	O1	C4	H10	110.984
C2	C3	H7	115.967	C2	C3	H8	115.967
C2	C4	H9	115.967	C2	C4	H10	115.967
C3	O1	C4	90.589	C3	C2	C4	86.575
C3	C2	H5	114.879	C3	C2	H6	114.879
C4	C2	H5	114.879	C4	C2	H6	114.879
H5	C2	H6	109.388	H7	C3	H8	110.131
H9	C4	H10	110.131

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.318
2	C	-0.439
3	C	-0.238
4	C	-0.238
5	H	0.217
6	H	0.217
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200

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	-2.694	2.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.858	0.000	0.000
y	0.000	-21.945	0.000
z	0.000	0.000	-28.643

Traceless
	x	y	z
x	1.435	0.000	0.000
y	0.000	4.306	0.000
z	0.000	0.000	-5.741

Polar
3z²-r²	-11.483
x²-y²	-1.914
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	4.186	0.000	0.000
y	0.000	5.474	0.000
z	0.000	0.000	4.537

<r²> (average value of r²) Å²

<r²>	68.271
(<r²>)^1/2	8.263

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-193.078747
Energy at 298.15K	-193.086019
HF Energy	-193.078747
Nuclear repulsion energy	125.556729

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3051	80.36
2	A'	3131	3010	48.25
3	A'	3103	2982	31.38
4	A'	3076	2957	3.73
5	A'	1550	1490	0.12
6	A'	1518	1459	7.38
7	A'	1372	1319	0.55
8	A'	1202	1156	1.30
9	A'	1119	1076	0.19
10	A'	1027	988	0.00
11	A'	873	839	24.69
12	A'	798	767	7.63
13	A'	794	763	4.40
14	A'	114	109	7.87
15	A"	3135	3014	0.00
16	A"	3069	2950	159.98
17	A"	1526	1467	0.10
18	A"	1333	1281	13.04
19	A"	1294	1244	13.38
20	A"	1242	1193	0.00
21	A"	1125	1081	0.00
22	A"	993	954	28.35
23	A"	936	900	35.22
24	A"	864	830	0.00

Rotational Constants (cm^-1) from geometry optimized at B3LYP/LANL2DZ

A	B	C
0.38524	0.37922	0.21476

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.107	0.000
C2	-0.000	1.084	0.000
C3	-0.000	-0.050	1.068
C4	-0.000	-0.050	-1.068
H5	0.892	1.716	0.000
H6	-0.893	1.716	0.000
H7	0.898	-0.121	1.692
H8	-0.899	-0.122	1.691
H9	0.898	-0.121	-1.692
H10	-0.899	-0.122	-1.691

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1905	1.5026	1.5026	2.9603	2.9604	2.1538	2.1537	2.1538	2.1537
C2	2.1905		1.5572	1.5572	1.0934	1.0935	2.2631	2.2630	2.2631	2.2630
C3	1.5026	1.5572		2.1357	2.2482	2.2479	1.0961	1.0961	2.9031	2.9024
C4	1.5026	1.5572	2.1357		2.2482	2.2479	2.9031	2.9024	1.0961	1.0961
H5	2.9603	1.0934	2.2482	2.2482		1.7843	2.4979	3.0734	2.4979	3.0734
H6	2.9604	1.0935	2.2479	2.2479	1.7843		3.0730	2.4973	3.0730	2.4973
H7	2.1538	2.2631	1.0961	2.9031	2.4979	3.0730		1.7970	3.3838	3.8306
H8	2.1537	2.2630	1.0961	2.9024	3.0734	2.4973	1.7970		3.8306	3.3820
H9	2.1538	2.2631	2.9031	1.0961	2.4979	3.0730	3.3838	3.8306		1.7970
H10	2.1537	2.2630	2.9024	1.0961	3.0734	2.4973	3.8306	3.3820	1.7970

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.417	O1	C3	H7	110.987
O1	C3	H8	110.981	O1	C4	C2	91.417
O1	C4	H9	110.987	O1	C4	H10	110.981
C2	C3	H7	115.978	C2	C3	H8	115.970
C2	C4	H9	115.978	C2	C4	H10	115.970
C3	O1	C4	90.580	C3	C2	C4	86.586
C3	C2	H5	114.898	C3	C2	H6	114.875
C4	C2	H5	114.898	C4	C2	H6	114.875
H5	C2	H6	109.357	H7	C3	H8	110.119
H9	C4	H10	110.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.318
2	C	-0.439
3	C	-0.238
4	C	-0.238
5	H	0.217
6	H	0.217
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200

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

	x	y	z	Total
	-0.002	2.695	0.000	2.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.860	0.003	0.000
y	0.003	-28.642	0.000
z	0.000	0.000	-21.943

Traceless
	x	y	z
x	1.433	0.003	0.000
y	0.003	-5.740	0.000
z	0.000	0.000	4.308

Polar
3z²-r²	8.616
x²-y²	4.782
xy	0.003
xz	0.000
yz	0.000

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

	x	y	z
x	4.186	-0.000	0.000
y	-0.000	4.537	0.000
z	0.000	0.000	5.475

<r²> (average value of r²) Å²

<r²>	68.272
(<r²>)^1/2	8.263

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)