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 B1B95/6-31G

	hartrees
Energy at 0K	-192.951038
Energy at 298.15K	-192.958263
HF Energy	-192.951038
Nuclear repulsion energy	126.863337

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	2989	20.06
2	A₁	3107	2963	6.31
3	A₁	1583	1510	0.09
4	A₁	1536	1465	4.40
5	A₁	1385	1321	0.00
6	A₁	1050	1001	0.18
7	A₁	902	860	19.73
8	A₁	801	764	6.20
9	A₂	3160	3013	0.00
10	A₂	1266	1207	0.00
11	A₂	1146	1093	0.00
12	A₂	875	834	0.00
13	B₁	3199	3050	50.20
14	B₁	3157	3011	49.98
15	B₁	1223	1166	1.95
16	B₁	1132	1079	0.84
17	B₁	791	754	1.23
18	B₁	62	59	5.07
19	B₂	3098	2955	114.05
20	B₂	1558	1486	0.19
21	B₂	1331	1270	11.17
22	B₂	1306	1246	5.90
23	B₂	1015	968	38.44
24	B₂	963	918	38.76

Unscaled Zero Point Vibrational Energy (zpe) 19389.0 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 18491.3 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 B1B95/6-31G

A	B	C
0.39285	0.38814	0.21960

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.093
C2	0.000	0.000	-1.070
C3	0.000	1.056	0.051
C4	0.000	-1.056	0.051
H5	0.887	0.000	-1.703
H6	-0.887	0.000	-1.703
H7	0.892	1.680	0.118
H8	-0.892	1.680	0.118
H9	-0.892	-1.680	0.118
H10	0.892	-1.680	0.118

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1623	1.4829	1.4829	2.9324	2.9324	2.1372	2.1372	2.1372	2.1372
C2	2.1623		1.5397	1.5397	1.0893	1.0893	2.2425	2.2425	2.2425	2.2425
C3	1.4829	1.5397		2.1112	2.2306	2.2306	1.0907	1.0907	2.8781	2.8781
C4	1.4829	1.5397	2.1112		2.2306	2.2306	2.8781	2.8781	1.0907	1.0907
H5	2.9324	1.0893	2.2306	2.2306		1.7731	2.4774	3.0495	3.0495	2.4774
H6	2.9324	1.0893	2.2306	2.2306	1.7731		3.0495	2.4774	2.4774	3.0495
H7	2.1372	2.2425	1.0907	2.8781	2.4774	3.0495		1.7833	3.8041	3.3603
H8	2.1372	2.2425	1.0907	2.8781	3.0495	2.4774	1.7833		3.3603	3.8041
H9	2.1372	2.2425	2.8781	1.0907	3.0495	2.4774	3.8041	3.3603		1.7833
H10	2.1372	2.2425	2.8781	1.0907	2.4774	3.0495	3.3603	3.8041	1.7833

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.332	O1	C3	H7	111.380
O1	C3	H8	111.380	O1	C4	C2	91.332
O1	C4	H9	111.380	O1	C4	H10	111.380
C2	C3	H7	115.927	C2	C3	H8	115.927
C2	C4	H9	115.927	C2	C4	H10	115.927
C3	O1	C4	90.772	C3	C2	C4	86.563
C3	C2	H5	115.021	C3	C2	H6	115.021
C4	C2	H5	115.021	C4	C2	H6	115.021
H5	C2	H6	108.960	H7	C3	H8	109.675
H9	C4	H10	109.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.537
2	C	-0.404
3	C	-0.036
4	C	-0.036
5	H	0.176
6	H	0.176
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165

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	-2.541	2.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.011	0.000	0.000
y	0.000	-22.152	0.000
z	0.000	0.000	-28.340

Traceless
	x	y	z
x	1.235	0.000	0.000
y	0.000	4.023	0.000
z	0.000	0.000	-5.258

Polar
3z²-r²	-10.516
x²-y²	-1.859
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	4.447	0.000	0.000
y	0.000	5.550	0.000
z	0.000	0.000	4.350

<r²> (average value of r²) Å²

<r²>	67.226
(<r²>)^1/2	8.199

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-192.951038
Energy at 298.15K	-192.958264
HF Energy	-192.951038
Nuclear repulsion energy	126.860677

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3050	50.60
2	A'	3157	3011	49.57
3	A'	3134	2989	20.04
4	A'	3107	2963	6.36
5	A'	1583	1510	0.09
6	A'	1537	1466	4.40
7	A'	1385	1321	0.00
8	A'	1223	1166	1.96
9	A'	1132	1079	0.84
10	A'	1050	1001	0.17
11	A'	901	860	19.72
12	A'	801	764	6.19
13	A'	791	754	1.26
14	A'	63	60	5.07
15	A"	3159	3013	0.00
16	A"	3098	2955	114.00
17	A"	1558	1486	0.19
18	A"	1331	1270	11.22
19	A"	1306	1246	5.83
20	A"	1266	1207	0.00
21	A"	1146	1093	0.00
22	A"	1015	968	37.95
23	A"	962	918	39.22
24	A"	875	834	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19388.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 18491.2 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 B1B95/6-31G

A	B	C
0.39285	0.38812	0.21959

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.002	-1.093	0.000
C2	-0.001	1.070	0.000
C3	-0.001	-0.051	1.056
C4	-0.001	-0.051	-1.056
H5	0.886	1.703	0.000
H6	-0.887	1.703	0.000
H7	0.890	-0.117	1.682
H8	-0.893	-0.119	1.679
H9	0.890	-0.117	-1.682
H10	-0.893	-0.119	-1.679

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1624	1.4830	1.4830	2.9316	2.9337	2.1373	2.1373	2.1373	2.1373
C2	2.1624		1.5396	1.5396	1.0893	1.0893	2.2426	2.2422	2.2426	2.2422
C3	1.4830	1.5396		2.1112	2.2306	2.2307	1.0907	1.0907	2.8793	2.8770
C4	1.4830	1.5396	2.1112		2.2306	2.2307	2.8793	2.8770	1.0907	1.0907
H5	2.9316	1.0893	2.2306	2.2306		1.7729	2.4776	3.0499	2.4776	3.0499
H6	2.9337	1.0893	2.2307	2.2307	1.7729		3.0492	2.4774	3.0492	2.4774
H7	2.1373	2.2426	1.0907	2.8793	2.4776	3.0492		1.7833	3.3635	3.8042
H8	2.1373	2.2422	1.0907	2.8770	3.0499	2.4774	1.7833		3.8042	3.3571
H9	2.1373	2.2426	2.8793	1.0907	2.4776	3.0492	3.3635	3.8042		1.7833
H10	2.1373	2.2422	2.8770	1.0907	3.0499	2.4774	3.8042	3.3571	1.7833

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.334	O1	C3	H7	111.379
O1	C3	H8	111.372	O1	C4	C2	91.334
O1	C4	H9	111.379	O1	C4	H10	111.372
C2	C3	H7	115.950	C2	C3	H8	115.914
C2	C4	H9	115.950	C2	C4	H10	115.914
C3	O1	C4	90.761	C3	C2	C4	86.572
C3	C2	H5	115.021	C3	C2	H6	115.035
C4	C2	H5	115.021	C4	C2	H6	115.035
H5	C2	H6	108.933	H7	C3	H8	109.672
H9	C4	H10	109.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.537
2	C	-0.404
3	C	-0.036
4	C	-0.036
5	H	0.176
6	H	0.175
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165

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

	x	y	z	Total
	-0.006	2.541	0.000	2.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.012	0.010	0.000
y	0.010	-28.339	0.000
z	0.000	0.000	-22.152

Traceless
	x	y	z
x	1.233	0.010	0.000
y	0.010	-5.257	0.000
z	0.000	0.000	4.024

Polar
3z²-r²	8.048
x²-y²	4.327
xy	0.010
xz	0.000
yz	0.000

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

	x	y	z
x	4.447	-0.000	0.000
y	-0.000	4.351	0.000
z	0.000	0.000	5.550

<r²> (average value of r²) Å²

<r²>	67.228
(<r²>)^1/2	8.199

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)