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/cc-pVDZ

	hartrees
Energy at 0K	-193.112165
Energy at 298.15K	-193.119394
HF Energy	-193.112165
Nuclear repulsion energy	127.711895

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2980	28.18
2	A₁	3010	2920	2.74
3	A₁	1521	1475	0.00
4	A₁	1464	1420	2.19
5	A₁	1369	1328	4.96
6	A₁	1052	1020	7.07
7	A₁	930	902	27.06
8	A₁	821	797	4.32
9	A₂	3044	2953	0.00
10	A₂	1221	1184	0.00
11	A₂	1151	1117	0.00
12	A₂	835	810	0.00
13	B₁	3128	3034	34.01
14	B₁	3043	2952	96.66
15	B₁	1181	1146	0.64
16	B₁	1135	1101	1.95
17	B₁	760	737	0.35
18	B₁	71	69	2.08
19	B₂	2998	2908	167.85
20	B₂	1490	1445	3.83
21	B₂	1296	1257	0.04
22	B₂	1254	1217	4.41
23	B₂	1043	1012	101.59
24	B₂	948	919	6.64

Unscaled Zero Point Vibrational Energy (zpe) 18918.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 18350.5 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.40034	0.39144	0.22346

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.071
C2	0.000	0.000	-1.076
C3	0.000	1.038	0.065
C4	0.000	-1.038	0.065
H5	0.896	0.000	-1.713
H6	-0.896	0.000	-1.713
H7	0.898	1.679	0.133
H8	-0.898	1.679	0.133
H9	-0.898	-1.679	0.133
H10	0.898	-1.679	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1474	1.4458	1.4458	2.9246	2.9246	2.1229	2.1229	2.1229	2.1229
C2	2.1474		1.5429	1.5429	1.0990	1.0990	2.2554	2.2554	2.2554	2.2554
C3	1.4458	1.5429		2.0767	2.2454	2.2454	1.1052	1.1052	2.8628	2.8628
C4	1.4458	1.5429	2.0767		2.2454	2.2454	2.8628	2.8628	1.1052	1.1052
H5	2.9246	1.0990	2.2454	2.2454		1.7916	2.4950	3.0729	3.0729	2.4950
H6	2.9246	1.0990	2.2454	2.2454	1.7916		3.0729	2.4950	2.4950	3.0729
H7	2.1229	2.2554	1.1052	2.8628	2.4950	3.0729		1.7959	3.8083	3.3582
H8	2.1229	2.2554	1.1052	2.8628	3.0729	2.4950	1.7959		3.3582	3.8083
H9	2.1229	2.2554	2.8628	1.1052	3.0729	2.4950	3.8083	3.3582		1.7959
H10	2.1229	2.2554	2.8628	1.1052	2.4950	3.0729	3.3582	3.8083	1.7959

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.802	O1	C3	H7	111.956
O1	C3	H8	111.956	O1	C4	C2	91.802
O1	C4	H9	111.956	O1	C4	H10	111.956
C2	C3	H7	115.808	C2	C3	H8	115.808
C2	C4	H9	115.808	C2	C4	H10	115.808
C3	O1	C4	91.805	C3	C2	C4	84.591
C3	C2	H5	115.373	C3	C2	H6	115.373
C4	C2	H5	115.373	C4	C2	H6	115.373
H5	C2	H6	109.196	H7	C3	H8	108.675
H9	C4	H10	108.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.346
2	C	-0.096
3	C	0.179
4	C	0.179
5	H	0.019
6	H	0.019
7	H	0.012
8	H	0.012
9	H	0.012
10	H	0.012

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	-1.822	1.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.225	0.000	0.000
y	0.000	-23.131	0.000
z	0.000	0.000	-27.565

Traceless
	x	y	z
x	1.123	0.000	0.000
y	0.000	2.764	0.000
z	0.000	0.000	-3.887

Polar
3z²-r²	-7.774
x²-y²	-1.094
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	4.852	0.000	0.000
y	0.000	5.904	0.000
z	0.000	0.000	4.726

<r²> (average value of r²) Å²

<r²>	66.761
(<r²>)^1/2	8.171

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-193.112165
Energy at 298.15K	-193.119394
HF Energy	-193.112165
Nuclear repulsion energy	127.713102

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3034	34.10
2	A'	3072	2980	28.19
3	A'	3043	2952	96.59
4	A'	3010	2920	2.75
5	A'	1521	1475	0.00
6	A'	1464	1420	2.19
7	A'	1369	1328	4.97
8	A'	1181	1146	0.64
9	A'	1135	1101	1.95
10	A'	1052	1020	7.09
11	A'	930	902	27.04
12	A'	821	797	4.31
13	A'	760	737	0.35
14	A'	71	69	2.08
15	A"	3044	2953	0.00
16	A"	2998	2908	167.85
17	A"	1490	1445	3.83
18	A"	1296	1257	0.04
19	A"	1254	1217	4.40
20	A"	1221	1184	0.00
21	A"	1151	1117	0.00
22	A"	1043	1012	101.64
23	A"	948	919	6.61
24	A"	835	810	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18918.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 18350.5 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.40033	0.39146	0.22347

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.071	0.000
C2	0.000	1.076	0.000
C3	0.000	-0.065	1.038
C4	0.000	-0.065	-1.038
H5	0.896	1.713	0.000
H6	-0.896	1.713	0.000
H7	0.899	-0.133	1.679
H8	-0.897	-0.132	1.680
H9	0.899	-0.133	-1.679
H10	-0.897	-0.132	-1.680

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1473	1.4458	1.4458	2.9252	2.9241	2.1229	2.1229	2.1229	2.1229
C2	2.1473		1.5430	1.5430	1.0990	1.0990	2.2553	2.2554	2.2553	2.2554
C3	1.4458	1.5430		2.0767	2.2456	2.2453	1.1052	1.1052	2.8623	2.8632
C4	1.4458	1.5430	2.0767		2.2456	2.2453	2.8623	2.8632	1.1052	1.1052
H5	2.9252	1.0990	2.2456	2.2456		1.7914	2.4952	3.0727	2.4952	3.0727
H6	2.9241	1.0990	2.2453	2.2453	1.7914		3.0730	2.4949	3.0730	2.4949
H7	2.1229	2.2553	1.1052	2.8623	2.4952	3.0730		1.7959	3.3570	3.8082
H8	2.1229	2.2554	1.1052	2.8632	3.0727	2.4949	1.7959		3.8082	3.3594
H9	2.1229	2.2553	2.8623	1.1052	2.4952	3.0730	3.3570	3.8082		1.7959
H10	2.1229	2.2554	2.8632	1.1052	3.0727	2.4949	3.8082	3.3594	1.7959

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.799	O1	C3	H7	111.957
O1	C3	H8	111.961	O1	C4	C2	91.799
O1	C4	H9	111.957	O1	C4	H10	111.961
C2	C3	H7	115.800	C2	C3	H8	115.806
C2	C4	H9	115.800	C2	C4	H10	115.806
C3	O1	C4	91.811	C3	C2	C4	84.590
C3	C2	H5	115.392	C3	C2	H6	115.365
C4	C2	H5	115.392	C4	C2	H6	115.365
H5	C2	H6	109.180	H7	C3	H8	108.680
H9	C4	H10	108.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.346
2	C	-0.096
3	C	0.179
4	C	0.179
5	H	0.019
6	H	0.019
7	H	0.012
8	H	0.012
9	H	0.012
10	H	0.012

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

	x	y	z	Total
	0.002	1.821	0.000	1.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.225	-0.003	0.000
y	-0.003	-27.564	0.000
z	0.000	0.000	-23.131

Traceless
	x	y	z
x	1.123	-0.003	0.000
y	-0.003	-3.886	0.000
z	0.000	0.000	2.764

Polar
3z²-r²	5.527
x²-y²	3.339
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	4.852	-0.000	0.000
y	-0.000	4.726	0.000
z	0.000	0.000	5.904

<r²> (average value of r²) Å²

<r²>	66.761
(<r²>)^1/2	8.171

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYPultrafine/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)