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/6-31G(2df,p)

	hartrees
Energy at 0K	-193.120770
Energy at 298.15K	-193.128001
HF Energy	-193.120770
Nuclear repulsion energy	128.030090

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2975	27.17
2	A₁	3017	2912	1.59
3	A₁	1545	1491	0.01
4	A₁	1491	1439	1.31
5	A₁	1384	1335	4.35
6	A₁	1052	1015	6.48
7	A₁	932	899	24.42
8	A₁	819	790	4.31
9	A₂	3050	2943	0.00
10	A₂	1233	1190	0.00
11	A₂	1164	1123	0.00
12	A₂	834	805	0.00
13	B₁	3136	3027	31.00
14	B₁	3049	2942	84.60
15	B₁	1193	1152	0.50
16	B₁	1149	1109	2.12
17	B₁	762	735	0.17
18	B₁	71	69	2.55
19	B₂	3006	2901	158.22
20	B₂	1515	1462	4.14
21	B₂	1313	1267	0.02
22	B₂	1260	1216	4.81
23	B₂	1043	1007	98.28
24	B₂	944	911	5.36

Unscaled Zero Point Vibrational Energy (zpe) 19022.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18356.8 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/6-31G(2df,p)

A	B	C
0.40255	0.39271	0.22415

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.069
C2	0.000	0.000	-1.077
C3	0.000	1.037	0.066
C4	0.000	-1.037	0.066
H5	0.889	0.000	-1.710
H6	-0.889	0.000	-1.710
H7	0.892	1.673	0.134
H8	-0.892	1.673	0.134
H9	-0.892	-1.673	0.134
H10	0.892	-1.673	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1461	1.4426	1.4426	2.9174	2.9174	2.1135	2.1135	2.1135	2.1135
C2	2.1461		1.5432	1.5432	1.0910	1.0910	2.2495	2.2495	2.2495	2.2495
C3	1.4426	1.5432		2.0736	2.2400	2.2400	1.0973	1.0973	2.8533	2.8533
C4	1.4426	1.5432	2.0736		2.2400	2.2400	2.8533	2.8533	1.0973	1.0973
H5	2.9174	1.0910	2.2400	2.2400		1.7779	2.4895	3.0607	3.0607	2.4895
H6	2.9174	1.0910	2.2400	2.2400	1.7779		3.0607	2.4895	2.4895	3.0607
H7	2.1135	2.2495	1.0973	2.8533	2.4895	3.0607		1.7832	3.7911	3.3455
H8	2.1135	2.2495	1.0973	2.8533	3.0607	2.4895	1.7832		3.3455	3.7911
H9	2.1135	2.2495	2.8533	1.0973	3.0607	2.4895	3.7911	3.3455		1.7832
H10	2.1135	2.2495	2.8533	1.0973	2.4895	3.0607	3.3455	3.7911	1.7832

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.843	O1	C3	H7	111.919
O1	C3	H8	111.919	O1	C4	C2	91.843
O1	C4	H9	111.919	O1	C4	H10	111.919
C2	C3	H7	115.814	C2	C3	H8	115.814
C2	C4	H9	115.814	C2	C4	H10	115.814
C3	O1	C4	91.895	C3	C2	C4	84.418
C3	C2	H5	115.429	C3	C2	H6	115.429
C4	C2	H5	115.429	C4	C2	H6	115.429
H5	C2	H6	109.138	H7	C3	H8	108.691
H9	C4	H10	108.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.270
2	C	-0.258
3	C	-0.051
4	C	-0.051
5	H	0.113
6	H	0.113
7	H	0.101
8	H	0.101
9	H	0.101
10	H	0.101

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	-1.797	1.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.941	0.000	0.000
y	0.000	-22.938	0.000
z	0.000	0.000	-27.264

Traceless
	x	y	z
x	1.160	0.000	0.000
y	0.000	2.665	0.000
z	0.000	0.000	-3.825

Polar
3z²-r²	-7.650
x²-y²	-1.003
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	4.821	0.000	0.000
y	0.000	5.812	0.000
z	0.000	0.000	4.732

<r²> (average value of r²) Å²

<r²>	66.362
(<r²>)^1/2	8.146

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-193.120770
Energy at 298.15K	-193.128002
HF Energy	-193.120770
Nuclear repulsion energy	128.031414

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3026	31.18
2	A'	3082	2974	27.22
3	A'	3049	2942	84.47
4	A'	3017	2912	1.60
5	A'	1545	1491	0.01
6	A'	1491	1439	1.31
7	A'	1384	1335	4.35
8	A'	1193	1151	0.51
9	A'	1149	1109	2.12
10	A'	1052	1015	6.49
11	A'	932	899	24.40
12	A'	819	791	4.30
13	A'	762	735	0.17
14	A'	72	69	2.55
15	A"	3050	2943	0.00
16	A"	3007	2901	158.21
17	A"	1515	1462	4.14
18	A"	1313	1267	0.03
19	A"	1261	1216	4.78
20	A"	1233	1190	0.00
21	A"	1164	1123	0.00
22	A"	1044	1007	98.33
23	A"	944	911	5.35
24	A"	834	805	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19022.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18356.9 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 B3LYP/6-31G(2df,p)

A	B	C
0.40249	0.39279	0.22415

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.002	-1.069	0.000
C2	-0.000	1.077	0.000
C3	-0.000	-0.066	1.037
C4	-0.000	-0.066	-1.037
H5	0.888	1.710	0.000
H6	-0.889	1.709	0.000
H7	0.890	-0.134	1.674
H8	-0.893	-0.135	1.672
H9	0.890	-0.134	-1.674
H10	-0.893	-0.135	-1.672

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1458	1.4425	1.4425	2.9171	2.9175	2.1136	2.1137	2.1136	2.1137
C2	2.1458		1.5432	1.5432	1.0910	1.0911	2.2498	2.2491	2.2498	2.2491
C3	1.4425	1.5432		2.0738	2.2404	2.2400	1.0973	1.0973	2.8544	2.8527
C4	1.4425	1.5432	2.0738		2.2404	2.2400	2.8544	2.8527	1.0973	1.0973
H5	2.9171	1.0910	2.2404	2.2404		1.7775	2.4906	3.0609	2.4906	3.0609
H6	2.9175	1.0911	2.2400	2.2400	1.7775		3.0606	2.4888	3.0606	2.4888
H7	2.1136	2.2498	1.0973	2.8544	2.4906	3.0606		1.7831	3.3481	3.7913
H8	2.1137	2.2491	1.0973	2.8527	3.0609	2.4888	1.7831		3.7913	3.3436
H9	2.1136	2.2498	2.8544	1.0973	2.4906	3.0606	3.3481	3.7913		1.7831
H10	2.1137	2.2491	2.8527	1.0973	3.0609	2.4888	3.7913	3.3436	1.7831

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.829	O1	C3	H7	111.928
O1	C3	H8	111.936	O1	C4	C2	91.829
O1	C4	H9	111.928	O1	C4	H10	111.936
C2	C3	H7	115.841	C2	C3	H8	115.782
C2	C4	H9	115.841	C2	C4	H10	115.782
C3	O1	C4	91.913	C3	C2	C4	84.430
C3	C2	H5	115.464	C3	C2	H6	115.419
C4	C2	H5	115.464	C4	C2	H6	115.419
H5	C2	H6	109.095	H7	C3	H8	108.686
H9	C4	H10	108.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.269
2	C	-0.258
3	C	-0.051
4	C	-0.051
5	H	0.113
6	H	0.112
7	H	0.101
8	H	0.101
9	H	0.101
10	H	0.101

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

	x	y	z	Total
	-0.003	1.797	0.000	1.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.943	0.004	0.000
y	0.004	-27.263	0.000
z	0.000	0.000	-22.936

Traceless
	x	y	z
x	1.157	0.004	0.000
y	0.004	-3.824	0.000
z	0.000	0.000	2.667

Polar
3z²-r²	5.334
x²-y²	3.321
xy	0.004
xz	0.000
yz	0.000

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

	x	y	z
x	4.821	-0.000	0.000
y	-0.000	4.732	0.000
z	0.000	0.000	5.812

<r²> (average value of r²) Å²

<r²>	66.362
(<r²>)^1/2	8.146

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYP/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: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)