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/6-31G*

	hartrees
Energy at 0K	-192.077097
Energy at 298.15K
HF Energy	-192.077097
Nuclear repulsion energy	128.718987

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2983	18.33
2	A₁	2956	2901	0.64
3	A₁	1514	1486	0.04
4	A₁	1450	1423	4.28
5	A₁	1349	1324	1.59
6	A₁	1082	1062	7.21
7	A₁	954	936	24.08
8	A₁	796	781	2.96
9	A₂	2987	2931	0.00
10	A₂	1200	1178	0.00
11	A₂	1141	1120	0.00
12	A₂	820	805	0.00
13	B₁	3099	3041	15.00
14	B₁	2987	2931	90.76
15	B₁	1155	1134	1.56
16	B₁	1119	1098	0.48
17	B₁	749	735	0.68
18	B₁	63i	62i	1.53
19	B₂	2943	2888	160.31
20	B₂	1479	1451	2.44
21	B₂	1273	1249	0.15
22	B₂	1222	1200	16.38
23	B₂	1091	1070	108.25
24	B₂	964	946	3.91

Unscaled Zero Point Vibrational Energy (zpe) 18653.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 18304.2 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/6-31G*

A	B	C
0.40913	0.39589	0.22771

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.064
C2	0.000	0.000	-1.068
C3	0.000	1.023	0.066
C4	0.000	-1.023	0.066
H5	0.897	0.000	-1.707
H6	-0.897	0.000	-1.707
H7	0.899	1.669	0.129
H8	-0.899	1.669	0.129
H9	-0.899	-1.669	0.129
H10	0.899	-1.669	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1324	1.4286	1.4286	2.9120	2.9120	2.1135	2.1135	2.1135	2.1135
C2	2.1324		1.5275	1.5275	1.1007	1.1007	2.2423	2.2423	2.2423	2.2423
C3	1.4286	1.5275		2.0451	2.2345	2.2345	1.1088	1.1088	2.8384	2.8384
C4	1.4286	1.5275	2.0451		2.2345	2.2345	2.8384	2.8384	1.1088	1.1088
H5	2.9120	1.1007	2.2345	2.2345		1.7937	2.4812	3.0627	3.0627	2.4812
H6	2.9120	1.1007	2.2345	2.2345	1.7937		3.0627	2.4812	2.4812	3.0627
H7	2.1135	2.2423	1.1088	2.8384	2.4812	3.0627		1.7972	3.7913	3.3383
H8	2.1135	2.2423	1.1088	2.8384	3.0627	2.4812	1.7972		3.3383	3.7913
H9	2.1135	2.2423	2.8384	1.1088	3.0627	2.4812	3.7913	3.3383		1.7972
H10	2.1135	2.2423	2.8384	1.1088	2.4812	3.0627	3.3383	3.7913	1.7972

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.269	O1	C3	H7	112.190
O1	C3	H8	112.190	O1	C4	C2	92.269
O1	C4	H9	112.190	O1	C4	H10	112.190
C2	C3	H7	115.632	C2	C3	H8	115.632
C2	C4	H9	115.632	C2	C4	H10	115.632
C3	O1	C4	91.415	C3	C2	C4	84.047
C3	C2	H5	115.510	C3	C2	H6	115.510
C4	C2	H5	115.510	C4	C2	H6	115.510
H5	C2	H6	109.135	H7	C3	H8	108.270
H9	C4	H10	108.270

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.419
2	C	-0.414
3	C	-0.092
4	C	-0.092
5	H	0.183
6	H	0.183
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.163

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	-1.883	1.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.997	0.000	0.000
y	0.000	-22.994	0.000
z	0.000	0.000	-27.282

Traceless
	x	y	z
x	1.141	0.000	0.000
y	0.000	2.645	0.000
z	0.000	0.000	-3.786

Polar
3z²-r²	-7.572
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	5.741	0.000
z	0.000	0.000	4.494

<r²> (average value of r²) Å²

<r²>	65.843
(<r²>)^1/2	8.114

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-192.077135
Energy at 298.15K	-192.084366
HF Energy	-192.077135
Nuclear repulsion energy	128.867669

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3040	16.50
2	A'	3037	2981	20.15
3	A'	3001	2945	50.23
4	A'	2943	2888	42.06
5	A'	1510	1482	0.30
6	A'	1448	1421	4.21
7	A'	1346	1321	1.55
8	A'	1165	1143	0.98
9	A'	1127	1106	1.66
10	A'	1083	1063	8.32
11	A'	948	930	22.93
12	A'	835	820	5.81
13	A'	705	692	1.01
14	A'	98	97	2.19
15	A"	3002	2945	29.65
16	A"	2932	2877	119.70
17	A"	1475	1447	1.84
18	A"	1272	1248	0.01
19	A"	1227	1204	12.88
20	A"	1192	1170	4.08
21	A"	1136	1114	0.44
22	A"	1079	1059	101.08
23	A"	961	943	2.10
24	A"	820	804	1.11

Unscaled Zero Point Vibrational Energy (zpe) 18720.2 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 18370.1 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 LSDA/6-31G*

A	B	C
0.40992	0.39567	0.22970

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.195	-1.045	0.000
C2	-0.052	1.066	0.000
C3	-0.052	-0.071	1.018
C4	-0.052	-0.071	-1.018
H5	0.876	1.659	0.000
H6	-0.919	1.744	0.000
H7	0.740	-0.063	1.791
H8	-1.031	-0.230	1.517
H9	0.740	-0.063	-1.791
H10	-1.031	-0.230	-1.517

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1251	1.4294	1.4294	2.7881	3.0028	2.1137	2.1137	2.1137	2.1137
C2	2.1251		1.5263	1.5263	1.1011	1.1008	2.2608	2.2228	2.2608	2.2228
C3	1.4294	1.5263		2.0351	2.2115	2.2545	1.1068	1.1109	2.9182	2.7217
C4	1.4294	1.5263	2.0351		2.2115	2.2545	2.9182	2.7217	1.1068	1.1109
H5	2.7881	1.1011	2.2115	2.2115		1.7974	2.4889	3.0835	2.4889	3.0835
H6	3.0028	1.1008	2.2545	2.2545	1.7974		3.0376	2.4919	3.0376	2.4919
H7	2.1137	2.2608	1.1068	2.9182	2.4889	3.0376		1.7999	3.5826	3.7560
H8	2.1137	2.2228	1.1109	2.7217	3.0835	2.4919	1.7999		3.7560	3.0335
H9	2.1137	2.2608	2.9182	1.1068	2.4889	3.0376	3.5826	3.7560		1.7999
H10	2.1137	2.2228	2.7217	1.1109	3.0835	2.4919	3.7560	3.0335	1.7999

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.882	O1	C3	H7	112.277
O1	C3	H8	112.013	O1	C4	C2	91.882
O1	C4	H9	112.277	O1	C4	H10	112.013
C2	C3	H7	117.436	C2	C3	H8	113.961
C2	C4	H9	117.436	C2	C4	H10	113.961
C3	O1	C4	90.770	C3	C2	C4	83.623
C3	C2	H5	113.660	C3	C2	H6	117.309
C4	C2	H5	113.660	C4	C2	H6	117.309
H5	C2	H6	109.433	H7	C3	H8	108.504
H9	C4	H10	108.504

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.417
2	C	-0.406
3	C	-0.096
4	C	-0.096
5	H	0.184
6	H	0.179
7	H	0.168
8	H	0.158
9	H	0.168
10	H	0.158

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

	x	y	z	Total
	-0.318	1.827	0.000	1.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.157	0.550	0.000
y	0.550	-27.199	0.000
z	0.000	0.000	-22.922

Traceless
	x	y	z
x	0.904	0.550	0.000
y	0.550	-3.660	0.000
z	0.000	0.000	2.756

Polar
3z²-r²	5.512
x²-y²	3.042
xy	0.550
xz	0.000
yz	0.000

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

	x	y	z
x	4.853	0.016	0.000
y	0.016	4.518	0.000
z	0.000	0.000	5.733

<r²> (average value of r²) Å²

<r²>	65.612
(<r²>)^1/2	8.100

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: LSDA/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: LSDA/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)