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 M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.092411
Energy at 298.15K	-193.099594
HF Energy	-193.092411
Nuclear repulsion energy	128.680432

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 M06-2X/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2982	18.47
2	A₁	3069	2933	0.09
3	A₁	1548	1479	0.01
4	A₁	1498	1431	4.02
5	A₁	1385	1324	2.15
6	A₁	1080	1032	12.26
7	A₁	967	924	31.65
8	A₁	808	772	5.28
9	A₂	3110	2972	0.00
10	A₂	1243	1188	0.00
11	A₂	1175	1123	0.00
12	A₂	828	792	0.00
13	B₁	3177	3036	21.30
14	B₁	3109	2971	51.28
15	B₁	1209	1155	0.03
16	B₁	1158	1107	3.44
17	B₁	766	732	0.28
18	B₁	26	25	4.36
19	B₂	3061	2925	120.30
20	B₂	1518	1451	0.40
21	B₂	1321	1262	0.61
22	B₂	1272	1216	9.32
23	B₂	1092	1044	99.29
24	B₂	961	918	2.62

Unscaled Zero Point Vibrational Energy (zpe) 19249.6 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 18396.9 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 M06-2X/aug-cc-pVTZ

A	B	C
0.40730	0.39588	0.22656

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.065
C2	0.000	0.000	-1.073
C3	0.000	1.031	0.065
C4	0.000	-1.031	0.065
H5	0.888	0.000	-1.699
H6	-0.888	0.000	-1.699
H7	0.890	1.658	0.134
H8	-0.890	1.658	0.134
H9	-0.890	-1.658	0.134
H10	0.890	-1.658	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1378	1.4361	1.4361	2.9022	2.9022	2.0992	2.0992	2.0992	2.0992
C2	2.1378		1.5360	1.5360	1.0858	1.0858	2.2360	2.2360	2.2360	2.2360
C3	1.4361	1.5360		2.0626	2.2275	2.2275	1.0908	1.0908	2.8336	2.8336
C4	1.4361	1.5360	2.0626		2.2275	2.2275	2.8336	2.8336	1.0908	1.0908
H5	2.9022	1.0858	2.2275	2.2275		1.7752	2.4716	3.0445	3.0445	2.4716
H6	2.9022	1.0858	2.2275	2.2275	1.7752		3.0445	2.4716	2.4716	3.0445
H7	2.0992	2.2360	1.0908	2.8336	2.4716	3.0445		1.7803	3.7637	3.3160
H8	2.0992	2.2360	1.0908	2.8336	3.0445	2.4716	1.7803		3.3160	3.7637
H9	2.0992	2.2360	2.8336	1.0908	3.0445	2.4716	3.7637	3.3160		1.7803
H10	2.0992	2.2360	2.8336	1.0908	2.4716	3.0445	3.3160	3.7637	1.7803

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.927	O1	C3	H7	111.614
O1	C3	H8	111.614	O1	C4	C2	91.927
O1	C4	H9	111.614	O1	C4	H10	111.614
C2	C3	H7	115.648	C2	C3	H8	115.648
C2	C4	H9	115.648	C2	C4	H10	115.648
C3	O1	C4	91.795	C3	C2	C4	84.352
C3	C2	H5	115.266	C3	C2	H6	115.266
C4	C2	H5	115.266	C4	C2	H6	115.266
H5	C2	H6	109.669	H7	C3	H8	109.374
H9	C4	H10	109.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.485
2	C	-0.277
3	C	-0.381
4	C	-0.381
5	H	0.237
6	H	0.237
7	H	0.263
8	H	0.263
9	H	0.263
10	H	0.263

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	-1.983	1.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.218	0.000	0.000
y	0.000	-23.116	0.000
z	0.000	0.000	-28.204

Traceless
	x	y	z
x	1.443	0.000	0.000
y	0.000	3.095	0.000
z	0.000	0.000	-4.537

Polar
3z²-r²	-9.075
x²-y²	-1.102
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	5.249	0.000	0.000
y	0.000	6.467	0.000
z	0.000	0.000	5.719

<r²> (average value of r²) Å²

<r²>	66.100
(<r²>)^1/2	8.130

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.092444
Energy at 298.15K	-193.099723
HF Energy	-193.092444
Nuclear repulsion energy	128.771173

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 M06-2X/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3031	21.56
2	A'	3115	2977	22.63
3	A'	3106	2969	36.83
4	A'	3061	2926	11.82
5	A'	1551	1482	0.09
6	A'	1496	1430	4.00
7	A'	1383	1321	2.09
8	A'	1211	1157	0.37
9	A'	1163	1112	4.19
10	A'	1081	1033	12.53
11	A'	965	922	29.58
12	A'	837	800	6.23
13	A'	730	698	0.88
14	A'	80	76	4.54
15	A"	3109	2971	6.70
16	A"	3054	2919	108.14
17	A"	1522	1454	0.55
18	A"	1319	1260	0.60
19	A"	1273	1217	7.38
20	A"	1234	1179	2.44
21	A"	1172	1120	0.53
22	A"	1088	1039	96.34
23	A"	960	917	1.92
24	A"	825	788	0.46

Unscaled Zero Point Vibrational Energy (zpe) 19253.0 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 18400.1 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 M06-2X/aug-cc-pVTZ

A	B	C
0.40782	0.39576	0.22772

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.149	-1.053	0.000
C2	-0.040	1.072	0.000
C3	-0.040	-0.068	1.028
C4	-0.040	-0.068	-1.028
H5	0.870	1.666	0.000
H6	-0.907	1.726	0.000
H7	0.773	-0.078	1.753
H8	-0.991	-0.212	1.545
H9	0.773	-0.078	-1.753
H10	-0.991	-0.212	-1.545

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1336	1.4364	1.4364	2.8127	2.9729	2.1014	2.0964	2.1014	2.0964
C2	2.1336		1.5353	1.5353	1.0861	1.0857	2.2491	2.2229	2.2491	2.2229
C3	1.4364	1.5353		2.0564	2.2115	2.2421	1.0898	1.0921	2.8982	2.7474
C4	1.4364	1.5353	2.0564		2.2115	2.2421	2.8982	2.7474	1.0898	1.0921
H5	2.8127	1.0861	2.2115	2.2115		1.7772	2.4746	3.0620	2.4746	3.0620
H6	2.9729	1.0857	2.2421	2.2421	1.7772		3.0251	2.4802	3.0251	2.4802
H7	2.1014	2.2491	1.0898	2.8982	2.4746	3.0251		1.7818	3.5070	3.7435
H8	2.0964	2.2229	1.0921	2.7474	3.0620	2.4802	1.7818		3.7435	3.0906
H9	2.1014	2.2491	2.8982	1.0898	2.4746	3.0251	3.5070	3.7435		1.7818
H10	2.0964	2.2229	2.7474	1.0921	3.0620	2.4802	3.7435	3.0906	1.7818

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.710	O1	C3	H7	111.844
O1	C3	H8	111.293	O1	C4	C2	91.710
O1	C4	H9	111.844	O1	C4	H10	111.293
C2	C3	H7	116.889	C2	C3	H8	114.520
C2	C4	H9	116.889	C2	C4	H10	114.520
C3	O1	C4	91.425	C3	C2	C4	84.089
C3	C2	H5	113.948	C3	C2	H6	116.571
C4	C2	H5	113.948	C4	C2	H6	116.571
H5	C2	H6	109.830	H7	C3	H8	109.495
H9	C4	H10	109.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.491
2	C	-0.294
3	C	-0.378
4	C	-0.378
5	H	0.224
6	H	0.252
7	H	0.287
8	H	0.246
9	H	0.287
10	H	0.246

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

	x	y	z	Total
	-0.322	1.951	0.000	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.333	0.527	0.000
y	0.527	-28.125	0.000
z	0.000	0.000	-23.089

Traceless
	x	y	z
x	1.273	0.527	0.000
y	0.527	-4.413	0.000
z	0.000	0.000	3.140

Polar
3z²-r²	6.279
x²-y²	3.791
xy	0.527
xz	0.000
yz	0.000

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

	x	y	z
x	5.287	-0.038	0.000
y	-0.038	5.725	0.000
z	0.000	0.000	6.481

<r²> (average value of r²) Å²

<r²>	65.966
(<r²>)^1/2	8.122

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: M06-2X/aug-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: M06-2X/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)