CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	CS	¹A^'

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-192.155414
Energy at 298.15K
HF Energy	-192.155414
Nuclear repulsion energy	128.950096

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3020	2987	19.17
2	A₁	2940	2908	0.14
3	A₁	1471	1455	0.01
4	A₁	1416	1401	6.46
5	A₁	1322	1307	0.25
6	A₁	1068	1057	6.57
7	A₁	940	930	27.37
8	A₁	795	786	5.19
9	A₂	2973	2941	0.00
10	A₂	1188	1175	0.00
11	A₂	1126	1114	0.00
12	A₂	807	799	0.00
13	B₁	3077	3043	12.80
14	B₁	2972	2939	68.78
15	B₁	1145	1133	0.37
16	B₁	1106	1093	1.09
17	B₁	739	731	0.62
18	B₁	71i	70i	2.10
19	B₂	2930	2898	149.17
20	B₂	1440	1424	0.13
21	B₂	1258	1244	0.01
22	B₂	1211	1197	15.72
23	B₂	1066	1054	100.90
24	B₂	952	942	4.90

Unscaled Zero Point Vibrational Energy (zpe) 18445.5 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 18244.4 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 LSDA/cc-pVTZ

A	B	C
0.40926	0.39862	0.22846

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.062
C2	0.000	0.000	-1.064
C3	0.000	1.024	0.064
C4	0.000	-1.024	0.064
H5	0.893	0.000	-1.699
H6	-0.893	0.000	-1.699
H7	0.896	1.665	0.130
H8	-0.896	1.665	0.130
H9	-0.896	-1.665	0.130
H10	0.896	-1.665	0.130

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1251	1.4296	1.4296	2.9017	2.9017	2.1081	2.1081	2.1081	2.1081
C2	2.1251		1.5232	1.5232	1.0961	1.0961	2.2360	2.2360	2.2360	2.2360
C3	1.4296	1.5232		2.0481	2.2260	2.2260	1.1039	1.1039	2.8353	2.8353
C4	1.4296	1.5232	2.0481		2.2260	2.2260	2.8353	2.8353	1.1039	1.1039
H5	2.9017	1.0961	2.2260	2.2260		1.7856	2.4735	3.0528	3.0528	2.4735
H6	2.9017	1.0961	2.2260	2.2260	1.7856		3.0528	2.4735	2.4735	3.0528
H7	2.1081	2.2360	1.1039	2.8353	2.4735	3.0528		1.7928	3.7819	3.3300
H8	2.1081	2.2360	1.1039	2.8353	3.0528	2.4735	1.7928		3.3300	3.7819
H9	2.1081	2.2360	2.8353	1.1039	3.0528	2.4735	3.7819	3.3300		1.7928
H10	2.1081	2.2360	2.8353	1.1039	2.4735	3.0528	3.3300	3.7819	1.7928

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.002	O1	C3	H7	111.982
O1	C3	H8	111.982	O1	C4	C2	92.002
O1	C4	H9	111.982	O1	C4	H10	111.982
C2	C3	H7	115.751	C2	C3	H8	115.751
C2	C4	H9	115.751	C2	C4	H10	115.751
C3	O1	C4	91.504	C3	C2	C4	84.493
C3	C2	H5	115.431	C3	C2	H6	115.431
C4	C2	H5	115.431	C4	C2	H6	115.431
H5	C2	H6	109.086	H7	C3	H8	108.586
H9	C4	H10	108.586

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.254
2	C	-0.296
3	C	-0.003
4	C	-0.003
5	H	0.120
6	H	0.120
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.079

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	-1.813	1.813
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	-23.413	0.000
z	0.000	0.000	-27.854

Traceless
	x	y	z
x	1.294	0.000	0.000
y	0.000	2.684	0.000
z	0.000	0.000	-3.978

Polar
3z²-r²	-7.956
x²-y²	-0.927
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	5.367	0.000	0.000
y	0.000	6.517	0.000
z	0.000	0.000	5.430

<r²> (average value of r²) Å²

<r²>	65.916
(<r²>)^1/2	8.119

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-192.155479
Energy at 298.15K	-192.162725
HF Energy	-192.155479
Nuclear repulsion energy	129.118120

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3042	14.40
2	A'	3017	2984	20.94
3	A'	2987	2955	34.37
4	A'	2926	2894	38.80
5	A'	1468	1452	0.27
6	A'	1413	1398	6.39
7	A'	1318	1304	0.18
8	A'	1155	1143	0.15
9	A'	1113	1100	2.36
10	A'	1070	1058	7.90
11	A'	935	925	25.04
12	A'	834	825	8.66
13	A'	696	689	1.08
14	A'	107	106	2.51
15	A"	2988	2956	27.84
16	A"	2917	2885	110.71
17	A"	1436	1420	0.03
18	A"	1255	1241	0.02
19	A"	1215	1202	12.13
20	A"	1178	1165	4.40
21	A"	1121	1109	0.34
22	A"	1055	1043	94.47
23	A"	950	940	2.71
24	A"	807	798	0.99

Unscaled Zero Point Vibrational Energy (zpe) 18518.3 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 18316.5 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 LSDA/cc-pVTZ

A	B	C
0.41026	0.39833	0.23063

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.201	-1.041	0.000
C2	-0.054	1.061	0.000
C3	-0.054	-0.070	1.018
C4	-0.054	-0.070	-1.018
H5	0.872	1.650	0.000
H6	-0.916	1.738	0.000
H7	0.732	-0.058	1.790
H8	-1.032	-0.238	1.507
H9	0.732	-0.058	-1.790
H10	-1.032	-0.238	-1.507

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1176	1.4302	1.4302	2.7730	2.9948	2.1101	2.1067	2.1101	2.1067
C2	2.1176		1.5218	1.5218	1.0967	1.0961	2.2530	2.2171	2.2530	2.2171
C3	1.4302	1.5218		2.0368	2.2023	2.2466	1.1017	1.1063	2.9166	2.7137
C4	1.4302	1.5218	2.0368		2.2023	2.2466	2.9166	2.7137	1.1017	1.1063
H5	2.7730	1.0967	2.2023	2.2023		1.7901	2.4783	3.0754	2.4783	3.0754
H6	2.9948	1.0961	2.2466	2.2466	1.7901		3.0245	2.4873	3.0245	2.4873
H7	2.1101	2.2530	1.1017	2.9166	2.4783	3.0245		1.7957	3.5806	3.7441
H8	2.1067	2.2171	1.1063	2.7137	3.0754	2.4873	1.7957		3.7441	3.0146
H9	2.1101	2.2530	2.9166	1.1017	2.4783	3.0245	3.5806	3.7441		1.7957
H10	2.1067	2.2171	2.7137	1.1063	3.0754	2.4873	3.7441	3.0146	1.7957

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.613	O1	C3	H7	112.250
O1	C3	H8	111.669	O1	C4	C2	91.613
O1	C4	H9	112.250	O1	C4	H10	111.669
C2	C3	H7	117.462	C2	C3	H8	114.115
C2	C4	H9	117.462	C2	C4	H10	114.115
C3	O1	C4	90.804	C3	C2	C4	84.008
C3	C2	H5	113.505	C3	C2	H6	117.291
C4	C2	H5	113.505	C4	C2	H6	117.291
H5	C2	H6	109.441	H7	C3	H8	108.827
H9	C4	H10	108.827

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.251
2	C	-0.284
3	C	-0.011
4	C	-0.011
5	H	0.117
6	H	0.118
7	H	0.087
8	H	0.074
9	H	0.087
10	H	0.074

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

	x	y	z	Total
	-0.345	1.757	0.000	1.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.544	0.615	0.000
y	0.615	-27.747	0.000
z	0.000	0.000	-23.339

Traceless
	x	y	z
x	0.999	0.615	0.000
y	0.615	-3.805	0.000
z	0.000	0.000	2.807

Polar
3z²-r²	5.613
x²-y²	3.203
xy	0.615
xz	0.000
yz	0.000

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

	x	y	z
x	5.423	-0.002	0.000
y	-0.002	5.453	0.000
z	0.000	0.000	6.500

<r²> (average value of r²) Å²

<r²>	65.667
(<r²>)^1/2	8.104

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)