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/6-31G(2df,p)

	hartrees
Energy at 0K	-192.091736
Energy at 298.15K
HF Energy	-192.091736
Nuclear repulsion energy	128.849189

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	2984	17.42
2	A₁	2940	2893	0.45
3	A₁	1476	1452	0.02
4	A₁	1415	1392	4.01
5	A₁	1329	1308	1.22
6	A₁	1078	1061	6.84
7	A₁	951	936	21.40
8	A₁	801	788	3.56
9	A₂	2972	2925	0.00
10	A₂	1186	1167	0.00
11	A₂	1131	1113	0.00
12	A₂	804	791	0.00
13	B₁	3094	3044	11.41
14	B₁	2972	2924	75.59
15	B₁	1141	1123	0.69
16	B₁	1108	1090	1.01
17	B₁	732	721	0.55
18	B₁	52i	51i	1.59
19	B₂	2927	2881	151.01
20	B₂	1443	1419	1.22
21	B₂	1258	1238	0.03
22	B₂	1205	1185	11.02
23	B₂	1084	1067	102.26
24	B₂	956	940	4.35

Unscaled Zero Point Vibrational Energy (zpe) 18490.7 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 18194.9 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 LSDA/6-31G(2df,p)

A	B	C
0.40906	0.39748	0.22811

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.060
C2	0.000	0.000	-1.067
C3	0.000	1.023	0.067
C4	0.000	-1.023	0.067
H5	0.895	0.000	-1.705
H6	-0.895	0.000	-1.705
H7	0.897	1.670	0.131
H8	-0.897	1.670	0.131
H9	-0.897	-1.670	0.131
H10	0.897	-1.670	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1276	1.4256	1.4256	2.9067	2.9067	2.1110	2.1110	2.1110	2.1110
C2	2.1276		1.5276	1.5276	1.0989	1.0989	2.2429	2.2429	2.2429	2.2429
C3	1.4256	1.5276		2.0457	2.2336	2.2336	1.1081	1.1081	2.8390	2.8390
C4	1.4256	1.5276	2.0457		2.2336	2.2336	2.8390	2.8390	1.1081	1.1081
H5	2.9067	1.0989	2.2336	2.2336		1.7897	2.4823	3.0617	3.0617	2.4823
H6	2.9067	1.0989	2.2336	2.2336	1.7897		3.0617	2.4823	2.4823	3.0617
H7	2.1110	2.2429	1.1081	2.8390	2.4823	3.0617		1.7947	3.7913	3.3396
H8	2.1110	2.2429	1.1081	2.8390	3.0617	2.4823	1.7947		3.3396	3.7913
H9	2.1110	2.2429	2.8390	1.1081	3.0617	2.4823	3.7913	3.3396		1.7947
H10	2.1110	2.2429	2.8390	1.1081	2.4823	3.0617	3.3396	3.7913	1.7947

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.117	O1	C3	H7	112.245
O1	C3	H8	112.245	O1	C4	C2	92.117
O1	C4	H9	112.245	O1	C4	H10	112.245
C2	C3	H7	115.717	C2	C3	H8	115.717
C2	C4	H9	115.717	C2	C4	H10	115.717
C3	O1	C4	91.699	C3	C2	C4	84.067
C3	C2	H5	115.540	C3	C2	H6	115.540
C4	C2	H5	115.540	C4	C2	H6	115.540
H5	C2	H6	109.035	H7	C3	H8	108.154
H9	C4	H10	108.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.182
2	C	-0.328
3	C	-0.151
4	C	-0.151
5	H	0.146
6	H	0.146
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130

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	-1.704	1.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.891	0.000	0.000
y	0.000	-23.142	0.000
z	0.000	0.000	-27.113

Traceless
	x	y	z
x	1.236	0.000	0.000
y	0.000	2.360	0.000
z	0.000	0.000	-3.597

Polar
3z²-r²	-7.194
x²-y²	-0.749
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	4.995	0.000	0.000
y	0.000	5.960	0.000
z	0.000	0.000	4.779

<r²> (average value of r²) Å²

<r²>	65.735
(<r²>)^1/2	8.108

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-192.091747
Energy at 298.15K	-192.098952
HF Energy	-192.091747
Nuclear repulsion energy	128.960596

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3044	12.41
2	A'	3030	2982	18.44
3	A'	2984	2936	46.41
4	A'	2930	2883	30.97
5	A'	1474	1450	0.22
6	A'	1413	1391	4.04
7	A'	1327	1306	1.16
8	A'	1149	1131	0.33
9	A'	1113	1095	1.95
10	A'	1079	1062	7.56
11	A'	945	930	20.56
12	A'	828	815	5.44
13	A'	702	691	0.80
14	A'	87	85	1.90
15	A"	2984	2936	23.51
16	A"	2919	2872	120.16
17	A"	1440	1417	0.93
18	A"	1257	1236	0.07
19	A"	1209	1190	8.46
20	A"	1180	1161	3.16
21	A"	1128	1110	0.23
22	A"	1076	1059	97.47
23	A"	954	939	2.96
24	A"	804	791	0.66

Unscaled Zero Point Vibrational Energy (zpe) 18550.9 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 18254.1 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/6-31G(2df,p)

A	B	C
0.40970	0.39729	0.22959

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.167	-1.046	0.000
C2	-0.044	1.066	0.000
C3	-0.044	-0.071	1.019
C4	-0.044	-0.071	-1.019
H5	0.878	1.664	0.000
H6	-0.913	1.739	0.000
H7	0.762	-0.072	1.777
H8	-1.013	-0.216	1.541
H9	0.762	-0.072	-1.777
H10	-1.013	-0.216	-1.541

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1224	1.4262	1.4262	2.8014	2.9874	2.1115	2.1109	2.1115	2.1109
C2	2.1224		1.5267	1.5267	1.0995	1.0988	2.2584	2.2264	2.2584	2.2264
C3	1.4262	1.5267		2.0381	2.2134	2.2516	1.1062	1.1100	2.9095	2.7409
C4	1.4262	1.5267	2.0381		2.2134	2.2516	2.9095	2.7409	1.1062	1.1100
H5	2.8014	1.0995	2.2134	2.2134		1.7924	2.4864	3.0801	2.4864	3.0801
H6	2.9874	1.0988	2.2516	2.2516	1.7924		3.0398	2.4918	3.0398	2.4918
H7	2.1115	2.2584	1.1062	2.9095	2.4864	3.0398		1.7965	3.5531	3.7651
H8	2.1109	2.2264	1.1100	2.7409	3.0801	2.4918	1.7965		3.7651	3.0814
H9	2.1115	2.2584	2.9095	1.1062	2.4864	3.0398	3.5531	3.7651		1.7965
H10	2.1109	2.2264	2.7409	1.1100	3.0801	2.4918	3.7651	3.0814	1.7965

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.841	O1	C3	H7	112.368
O1	C3	H8	112.074	O1	C4	C2	91.841
O1	C4	H9	112.368	O1	C4	H10	112.074
C2	C3	H7	117.238	C2	C3	H8	114.283
C2	C4	H9	117.238	C2	C4	H10	114.283
C3	O1	C4	91.212	C3	C2	C4	83.746
C3	C2	H5	113.886	C3	C2	H6	117.160
C4	C2	H5	113.886	C4	C2	H6	117.160
H5	C2	H6	109.250	H7	C3	H8	108.315
H9	C4	H10	108.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.181
2	C	-0.322
3	C	-0.153
4	C	-0.153
5	H	0.148
6	H	0.143
7	H	0.134
8	H	0.125
9	H	0.134
10	H	0.125

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

	x	y	z	Total
	-0.259	1.668	0.000	1.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.010	0.469	0.000
y	0.469	-27.049	0.000
z	0.000	0.000	-23.093

Traceless
	x	y	z
x	1.060	0.469	0.000
y	0.469	-3.497	0.000
z	0.000	0.000	2.437

Polar
3z²-r²	4.874
x²-y²	3.038
xy	0.469
xz	0.000
yz	0.000

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

	x	y	z
x	5.015	0.021	0.000
y	0.021	4.794	0.000
z	0.000	0.000	5.952

<r²> (average value of r²) Å²

<r²>	65.564
(<r²>)^1/2	8.097

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: LSDA/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)