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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-193.085597
Energy at 298.15K	-193.092786
HF Energy	-193.085597
Nuclear repulsion energy	128.247136

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2983	27.65
2	A₁	3057	2930	0.27
3	A₁	1532	1468	0.00
4	A₁	1481	1419	4.22
5	A₁	1368	1311	1.26
6	A₁	1072	1028	7.40
7	A₁	954	914	32.09
8	A₁	815	781	5.63
9	A₂	3102	2973	0.00
10	A₂	1229	1178	0.00
11	A₂	1158	1110	0.00
12	A₂	834	799	0.00
13	B₁	3175	3042	30.46
14	B₁	3101	2971	68.09
15	B₁	1192	1142	0.08
16	B₁	1143	1096	1.96
17	B₁	766	734	0.29
18	B₁	36	34	3.67
19	B₂	3048	2921	159.89
20	B₂	1503	1440	0.44
21	B₂	1302	1248	1.21
22	B₂	1249	1197	7.54
23	B₂	1066	1021	99.73
24	B₂	965	925	5.28

Unscaled Zero Point Vibrational Energy (zpe) 19129.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 18331.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.40412	0.39423	0.22540

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.068
C2	0.000	0.000	-1.072
C3	0.000	1.034	0.063
C4	0.000	-1.034	0.063
H5	0.893	0.000	-1.704
H6	-0.893	0.000	-1.704
H7	0.896	1.667	0.136
H8	-0.896	1.667	0.136
H9	-0.896	-1.667	0.136
H10	0.896	-1.667	0.136

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1400	1.4417	1.4417	2.9123	2.9123	2.1092	2.1092	2.1092	2.1092
C2	2.1400		1.5359	1.5359	1.0940	1.0940	2.2454	2.2454	2.2454	2.2454
C3	1.4417	1.5359		2.0684	2.2341	2.2341	1.0992	1.0992	2.8468	2.8468
C4	1.4417	1.5359	2.0684		2.2341	2.2341	2.8468	2.8468	1.0992	1.0992
H5	2.9123	1.0940	2.2341	2.2341		1.7860	2.4832	3.0605	3.0605	2.4832
H6	2.9123	1.0940	2.2341	2.2341	1.7860		3.0605	2.4832	2.4832	3.0605
H7	2.1092	2.2454	1.0992	2.8468	2.4832	3.0605		1.7918	3.7849	3.3339
H8	2.1092	2.2454	1.0992	2.8468	3.0605	2.4832	1.7918		3.3339	3.7849
H9	2.1092	2.2454	2.8468	1.0992	3.0605	2.4832	3.7849	3.3339		1.7918
H10	2.1092	2.2454	2.8468	1.0992	2.4832	3.0605	3.3339	3.7849	1.7918

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.839	O1	C3	H7	111.508
O1	C3	H8	111.508	O1	C4	C2	91.839
O1	C4	H9	111.508	O1	C4	H10	111.508
C2	C3	H7	115.894	C2	C3	H8	115.894
C2	C4	H9	115.894	C2	C4	H10	115.894
C3	O1	C4	91.672	C3	C2	C4	84.651
C3	C2	H5	115.285	C3	C2	H6	115.285
C4	C2	H5	115.285	C4	C2	H6	115.285
H5	C2	H6	109.419	H7	C3	H8	109.178
H9	C4	H10	109.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.736
2	C	0.560
3	C	1.054
4	C	1.054
5	H	-0.307
6	H	-0.307
7	H	-0.329
8	H	-0.329
9	H	-0.329
10	H	-0.329

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	-1.958	1.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.176	0.000	0.000
y	0.000	-23.134	0.000
z	0.000	0.000	-28.045

Traceless
	x	y	z
x	1.413	0.000	0.000
y	0.000	2.977	0.000
z	0.000	0.000	-4.390

Polar
3z²-r²	-8.780
x²-y²	-1.042
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	5.367	0.000	0.000
y	0.000	6.630	0.000
z	0.000	0.000	5.816

<r²> (average value of r²) Å²

<r²>	66.394
(<r²>)^1/2	8.148

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-193.085597
Energy at 298.15K	-193.092786
HF Energy	-193.085597
Nuclear repulsion energy	128.246970

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3042	30.52
2	A'	3112	2983	27.67
3	A'	3101	2971	68.04
4	A'	3057	2930	0.27
5	A'	1532	1468	0.00
6	A'	1481	1419	4.22
7	A'	1368	1311	1.26
8	A'	1192	1142	0.08
9	A'	1143	1096	1.96
10	A'	1072	1028	7.40
11	A'	954	914	32.08
12	A'	815	781	5.62
13	A'	766	734	0.30
14	A'	36	35	3.67
15	A"	3102	2973	0.00
16	A"	3048	2921	159.88
17	A"	1503	1440	0.44
18	A"	1302	1248	1.21
19	A"	1249	1197	7.53
20	A"	1229	1178	0.00
21	A"	1158	1110	0.00
22	A"	1066	1021	99.75
23	A"	965	925	5.27
24	A"	834	799	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19129.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 18332.0 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.40410	0.39425	0.22540

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.068	0.000
C2	0.000	1.072	0.000
C3	0.000	-0.063	1.034
C4	0.000	-0.063	-1.034
H5	0.893	1.705	0.000
H6	-0.893	1.704	0.000
H7	0.896	-0.136	1.667
H8	-0.896	-0.136	1.667
H9	0.896	-0.136	-1.667
H10	-0.896	-0.136	-1.667

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1399	1.4417	1.4417	2.9125	2.9121	2.1093	2.1093	2.1093	2.1093
C2	2.1399		1.5359	1.5359	1.0941	1.0940	2.2453	2.2455	2.2453	2.2455
C3	1.4417	1.5359		2.0685	2.2342	2.2342	1.0992	1.0992	2.8467	2.8470
C4	1.4417	1.5359	2.0685		2.2342	2.2342	2.8467	2.8470	1.0992	1.0992
H5	2.9125	1.0941	2.2342	2.2342		1.7859	2.4832	3.0605	2.4832	3.0605
H6	2.9121	1.0940	2.2342	2.2342	1.7859		3.0605	2.4833	3.0605	2.4833
H7	2.1093	2.2453	1.0992	2.8467	2.4832	3.0605		1.7918	3.3334	3.7849
H8	2.1093	2.2455	1.0992	2.8470	3.0605	2.4833	1.7918		3.7849	3.3345
H9	2.1093	2.2453	2.8467	1.0992	2.4832	3.0605	3.3334	3.7849		1.7918
H10	2.1093	2.2455	2.8470	1.0992	3.0605	2.4833	3.7849	3.3345	1.7918

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.834	O1	C3	H7	111.514
O1	C3	H8	111.512	O1	C4	C2	91.834
O1	C4	H9	111.514	O1	C4	H10	111.512
C2	C3	H7	115.885	C2	C3	H8	115.895
C2	C4	H9	115.885	C2	C4	H10	115.895
C3	O1	C4	91.678	C3	C2	C4	84.654
C3	C2	H5	115.292	C3	C2	H6	115.286
C4	C2	H5	115.292	C4	C2	H6	115.286
H5	C2	H6	109.406	H7	C3	H8	109.180
H9	C4	H10	109.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.736
2	C	0.560
3	C	1.054
4	C	1.054
5	H	-0.307
6	H	-0.307
7	H	-0.329
8	H	-0.329
9	H	-0.329
10	H	-0.329

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

	x	y	z	Total
	0.001	1.958	0.000	1.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.177	-0.001	0.000
y	-0.001	-28.045	0.000
z	0.000	0.000	-23.133

Traceless
	x	y	z
x	1.413	-0.001	0.000
y	-0.001	-4.390	0.000
z	0.000	0.000	2.977

Polar
3z²-r²	5.954
x²-y²	3.868
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	5.367	0.000	0.000
y	0.000	5.816	0.000
z	0.000	0.000	6.630

<r²> (average value of r²) Å²

<r²>	66.394
(<r²>)^1/2	8.148

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)