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/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.158807
Energy at 298.15K
HF Energy	-192.158807
Nuclear repulsion energy	128.898992

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3020	2992	17.89
2	A₁	2944	2916	0.04
3	A₁	1467	1453	0.01
4	A₁	1416	1402	7.16
5	A₁	1314	1302	0.09
6	A₁	1065	1055	6.75
7	A₁	937	929	29.43
8	A₁	791	784	5.59
9	A₂	2978	2950	0.00
10	A₂	1185	1174	0.00
11	A₂	1123	1113	0.00
12	A₂	804	796	0.00
13	B₁	3077	3048	11.83
14	B₁	2976	2948	60.59
15	B₁	1144	1133	0.21
16	B₁	1103	1093	1.15
17	B₁	737	730	0.65
18	B₁	84i	83i	2.66
19	B₂	2934	2906	144.85
20	B₂	1436	1423	0.01
21	B₂	1255	1244	0.46
22	B₂	1206	1195	14.99
23	B₂	1062	1052	98.62
24	B₂	951	942	4.82

Unscaled Zero Point Vibrational Energy (zpe) 18420.3 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 18247.2 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 LSDA/aug-cc-pVTZ

A	B	C
0.40872	0.39849	0.22828

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.062
C2	0.000	0.000	-1.064
C3	0.000	1.025	0.063
C4	0.000	-1.025	0.063
H5	0.893	0.000	-1.699
H6	-0.893	0.000	-1.699
H7	0.897	1.664	0.132
H8	-0.897	1.664	0.132
H9	-0.897	-1.664	0.132
H10	0.897	-1.664	0.132

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1254	1.4314	1.4314	2.9015	2.9015	2.1069	2.1069	2.1069	2.1069
C2	2.1254		1.5233	1.5233	1.0959	1.0959	2.2369	2.2369	2.2369	2.2369
C3	1.4314	1.5233		2.0506	2.2255	2.2255	1.1034	1.1034	2.8360	2.8360
C4	1.4314	1.5233	2.0506		2.2255	2.2255	2.8360	2.8360	1.1034	1.1034
H5	2.9015	1.0959	2.2255	2.2255		1.7860	2.4743	3.0538	3.0538	2.4743
H6	2.9015	1.0959	2.2255	2.2255	1.7860		3.0538	2.4743	2.4743	3.0538
H7	2.1069	2.2369	1.1034	2.8360	2.4743	3.0538		1.7938	3.7811	3.3285
H8	2.1069	2.2369	1.1034	2.8360	3.0538	2.4743	1.7938		3.3285	3.7811
H9	2.1069	2.2369	2.8360	1.1034	3.0538	2.4743	3.7811	3.3285		1.7938
H10	2.1069	2.2369	2.8360	1.1034	2.4743	3.0538	3.3285	3.7811	1.7938

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.947	O1	C3	H7	111.789
O1	C3	H8	111.789	O1	C4	C2	91.947
O1	C4	H9	111.789	O1	C4	H10	111.789
C2	C3	H7	115.849	C2	C3	H8	115.849
C2	C4	H9	115.849	C2	C4	H10	115.849
C3	O1	C4	91.499	C3	C2	C4	84.606
C3	C2	H5	115.386	C3	C2	H6	115.386
C4	C2	H5	115.386	C4	C2	H6	115.386
H5	C2	H6	109.146	H7	C3	H8	108.752
H9	C4	H10	108.752

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.539
2	C	-0.387
3	C	-0.101
4	C	-0.101
5	H	0.181
6	H	0.181
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191

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	-1.880	1.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.413	0.000	0.000
y	0.000	-23.518	0.000
z	0.000	0.000	-28.184

Traceless
	x	y	z
x	1.438	0.000	0.000
y	0.000	2.780	0.000
z	0.000	0.000	-4.218

Polar
3z²-r²	-8.436
x²-y²	-0.894
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	5.685	0.000	0.000
y	0.000	6.954	0.000
z	0.000	0.000	6.062

<r²> (average value of r²) Å²

<r²>	66.050
(<r²>)^1/2	8.127

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.158941
Energy at 298.15K	-192.166206
HF Energy	-192.158941
Nuclear repulsion energy	129.110787

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3047	13.85
2	A'	3017	2988	20.27
3	A'	2993	2965	26.53
4	A'	2927	2900	40.59
5	A'	1463	1449	0.30
6	A'	1413	1400	7.19
7	A'	1311	1298	0.06
8	A'	1157	1146	0.10
9	A'	1112	1101	2.78
10	A'	1066	1056	8.59
11	A'	931	923	26.08
12	A'	837	829	10.09
13	A'	688	681	1.16
14	A'	123	122	3.06
15	A"	2995	2967	27.90
16	A"	2920	2892	103.28
17	A"	1432	1419	0.07
18	A"	1252	1240	0.78
19	A"	1212	1200	10.54
20	A"	1174	1163	5.41
21	A"	1117	1106	0.42
22	A"	1048	1038	90.72
23	A"	947	939	2.13
24	A"	804	796	1.27

Unscaled Zero Point Vibrational Energy (zpe) 18506.3 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 18332.3 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 LSDA/aug-cc-pVTZ

A	B	C
0.41005	0.39805	0.23103

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.227	-1.036	0.000
C2	-0.061	1.061	0.000
C3	-0.061	-0.070	1.018
C4	-0.061	-0.070	-1.018
H5	0.869	1.643	0.000
H6	-0.920	1.741	0.000
H7	0.710	-0.054	1.804
H8	-1.047	-0.257	1.483
H9	0.710	-0.054	-1.804
H10	-1.047	-0.257	-1.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1162	1.4321	1.4321	2.7547	3.0041	2.1103	2.1041	2.1103	2.1041
C2	2.1162		1.5217	1.5217	1.0967	1.0960	2.2564	2.2153	2.2564	2.2153
C3	1.4321	1.5217		2.0360	2.1990	2.2483	1.1011	1.1060	2.9256	2.6947
C4	1.4321	1.5217	2.0360		2.1990	2.2483	2.9256	2.6947	1.1011	1.1060
H5	2.7547	1.0967	2.1990	2.1990		1.7916	2.4819	3.0786	2.4819	3.0786
H6	3.0041	1.0960	2.2483	2.2483	1.7916		3.0221	2.4911	3.0221	2.4911
H7	2.1103	2.2564	1.1011	2.9256	2.4819	3.0221		1.7974	3.6086	3.7326
H8	2.1041	2.2153	1.1060	2.6947	3.0786	2.4911	1.7974		3.7326	2.9657
H9	2.1103	2.2564	2.9256	1.1011	2.4819	3.0221	3.6086	3.7326		1.7974
H10	2.1041	2.2153	2.6947	1.1060	3.0786	2.4911	3.7326	2.9657	1.7974

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.466	O1	C3	H7	112.165
O1	C3	H8	111.341	O1	C4	C2	91.466
O1	C4	H9	112.165	O1	C4	H10	111.341
C2	C3	H7	117.810	C2	C3	H8	113.993
C2	C4	H9	117.810	C2	C4	H10	113.993
C3	O1	C4	90.602	C3	C2	C4	83.974
C3	C2	H5	113.245	C3	C2	H6	117.459
C4	C2	H5	113.245	C4	C2	H6	117.459
H5	C2	H6	109.586	H7	C3	H8	109.047
H9	C4	H10	109.047

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.545
2	C	-0.403
3	C	-0.108
4	C	-0.108
5	H	0.162
6	H	0.204
7	H	0.222
8	H	0.176
9	H	0.222
10	H	0.176

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

	x	y	z	Total
	-0.419	1.808	0.000	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.707	0.750	0.000
y	0.750	-28.022	0.000
z	0.000	0.000	-23.422

Traceless
	x	y	z
x	1.016	0.750	0.000
y	0.750	-3.958	0.000
z	0.000	0.000	2.943

Polar
3z²-r²	5.885
x²-y²	3.316
xy	0.750
xz	0.000
yz	0.000

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

	x	y	z
x	5.808	-0.055	0.000
y	-0.055	6.081	0.000
z	0.000	0.000	6.925

<r²> (average value of r²) Å²

<r²>	65.738
(<r²>)^1/2	8.108

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: LSDA/aug-cc-pVTZ

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: LSDA/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)