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 B2PLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.019772
Energy at 298.15K
HF Energy	-192.773025
Nuclear repulsion energy	128.148719

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 B2PLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2982	26.28
2	A₁	3054	2935	0.12
3	A₁	1555	1494	0.01
4	A₁	1507	1448	3.45
5	A₁	1378	1325	1.47
6	A₁	1046	1005	4.99
7	A₁	922	886	34.53
8	A₁	809	777	6.44
9	A₂	3095	2974	0.00
10	A₂	1245	1197	0.00
11	A₂	1168	1122	0.00
12	A₂	840	807	0.00
13	B₁	3159	3036	31.24
14	B₁	3092	2972	58.95
15	B₁	1206	1159	0.13
16	B₁	1152	1107	2.20
17	B₁	770	740	0.21
18	B₁	47i	45i	4.26
19	B₂	3047	2928	146.12
20	B₂	1528	1468	0.81
21	B₂	1320	1269	0.10
22	B₂	1267	1218	7.67
23	B₂	1028	988	92.33
24	B₂	949	912	7.29

Unscaled Zero Point Vibrational Energy (zpe) 19095.6 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 18350.8 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 B2PLYP/aug-cc-pVTZ

A	B	C
0.40312	0.39351	0.22445

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

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.072
C2	0.000	0.000	-1.073
C3	0.000	1.038	0.061
C4	0.000	-1.038	0.061
H5	0.887	0.000	-1.700
H6	-0.887	0.000	-1.700
H7	0.890	1.664	0.133
H8	-0.890	1.664	0.133
H9	-0.890	-1.664	0.133
H10	0.890	-1.664	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1456	1.4495	1.4495	2.9106	2.9106	2.1080	2.1080	2.1080	2.1080
C2	2.1456		1.5378	1.5378	1.0857	1.0857	2.2396	2.2396	2.2396	2.2396
C3	1.4495	1.5378		2.0768	2.2283	2.2283	1.0902	1.0902	2.8462	2.8462
C4	1.4495	1.5378	2.0768		2.2283	2.2283	2.8462	2.8462	1.0902	1.0902
H5	2.9106	1.0857	2.2283	2.2283		1.7731	2.4757	3.0470	3.0470	2.4757
H6	2.9106	1.0857	2.2283	2.2283	1.7731		3.0470	2.4757	2.4757	3.0470
H7	2.1080	2.2396	1.0902	2.8462	2.4757	3.0470		1.7796	3.7742	3.3283
H8	2.1080	2.2396	1.0902	2.8462	3.0470	2.4757	1.7796		3.3283	3.7742
H9	2.1080	2.2396	2.8462	1.0902	3.0470	2.4757	3.7742	3.3283		1.7796
H10	2.1080	2.2396	2.8462	1.0902	2.4757	3.0470	3.3283	3.7742	1.7796

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.772	O1	C3	H7	111.421
O1	C3	H8	111.421	O1	C4	C2	91.772
O1	C4	H9	111.421	O1	C4	H10	111.421
C2	C3	H7	115.861	C2	C3	H8	115.861
C2	C4	H9	115.861	C2	C4	H10	115.861
C3	O1	C4	91.513	C3	C2	C4	84.943
C3	C2	H5	115.200	C3	C2	H6	115.200
C4	C2	H5	115.200	C4	C2	H6	115.200
H5	C2	H6	109.485	H7	C3	H8	109.412
H9	C4	H10	109.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.585
2	C	-0.487
3	C	-0.252
4	C	-0.252
5	H	0.257
6	H	0.257
7	H	0.266
8	H	0.266
9	H	0.266
10	H	0.266

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	-2.014	2.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.426	0.000	0.000
y	0.000	-23.278	0.000
z	0.000	0.000	-28.416

Traceless
	x	y	z
x	1.422	0.000	0.000
y	0.000	3.142	0.000
z	0.000	0.000	-4.564

Polar
3z²-r²	-9.128
x²-y²	-1.147
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	5.361	-0.000	0.000
y	-0.000	6.631	0.000
z	0.000	0.000	5.877

<r²> (average value of r²) Å²

<r²>	66.610
(<r²>)^1/2	8.161

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.019786
Energy at 298.15K	-193.027023
HF Energy	-192.772960
Nuclear repulsion energy	128.212633

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 B2PLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3035	31.95
2	A'	3103	2982	30.34
3	A'	3095	2974	44.24
4	A'	3051	2932	12.91
5	A'	1555	1494	0.04
6	A'	1506	1448	3.43
7	A'	1378	1324	1.42
8	A'	1208	1161	0.11
9	A'	1155	1110	2.54
10	A'	1047	1006	5.39
11	A'	921	885	32.89
12	A'	832	799	7.72
13	A'	746	717	0.93
14	A'	67	65	4.33
15	A"	3098	2977	10.20
16	A"	3044	2925	132.91
17	A"	1527	1468	0.77
18	A"	1320	1268	0.12
19	A"	1272	1222	6.06
20	A"	1239	1191	1.82
21	A"	1166	1121	0.20
22	A"	1024	984	90.70
23	A"	950	913	6.00
24	A"	839	807	0.63

Unscaled Zero Point Vibrational Energy (zpe) 19149.9 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 18403.1 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 B2PLYP/aug-cc-pVTZ

A	B	C
0.40344	0.39352	0.22523

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

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.123	-1.065	0.000
C2	-0.033	1.072	0.000
C3	-0.033	-0.063	1.036
C4	-0.033	-0.063	-1.036
H5	0.871	1.673	0.000
H6	-0.902	1.723	0.000
H7	0.796	-0.084	1.742
H8	-0.973	-0.195	1.575
H9	0.796	-0.084	-1.742
H10	-0.973	-0.195	-1.575

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1425	1.4497	1.4497	2.8380	2.9706	2.1097	2.1071	2.1097	2.1071
C2	2.1425		1.5371	1.5371	1.0859	1.0857	2.2493	2.2291	2.2493	2.2291
C3	1.4497	1.5371		2.0727	2.2150	2.2406	1.0893	1.0912	2.8999	2.7785
C4	1.4497	1.5371	2.0727		2.2150	2.2406	2.8999	2.7785	1.0893	1.0912
H5	2.8380	1.0859	2.2150	2.2150		1.7740	2.4754	3.0612	2.4754	3.0612
H6	2.9706	1.0857	2.2406	2.2406	1.7740		3.0305	2.4829	3.0305	2.4829
H7	2.1097	2.2493	1.0893	2.8999	2.4754	3.0305		1.7803	3.4849	3.7613
H8	2.1071	2.2291	1.0912	2.7785	3.0612	2.4829	1.7803		3.7613	3.1501
H9	2.1097	2.2493	2.8999	1.0893	2.4754	3.0305	3.4849	3.7613		1.7803
H10	2.1071	2.2291	2.7785	1.0912	3.0612	2.4829	3.7613	3.1501	1.7803

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.620	O1	C3	H7	111.602
O1	C3	H8	111.263	O1	C4	C2	91.620
O1	C4	H9	111.602	O1	C4	H10	111.263
C2	C3	H7	116.805	C2	C3	H8	114.959
C2	C4	H9	116.805	C2	C4	H10	114.959
C3	O1	C4	91.263	C3	C2	C4	84.784
C3	C2	H5	114.121	C3	C2	H6	116.292
C4	C2	H5	114.121	C4	C2	H6	116.292
H5	C2	H6	109.552	H7	C3	H8	109.464
H9	C4	H10	109.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.587
2	C	-0.498
3	C	-0.251
4	C	-0.251
5	H	0.242
6	H	0.272
7	H	0.287
8	H	0.250
9	H	0.287
10	H	0.250

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

	x	y	z	Total
	-0.263	1.992	0.000	2.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.507	0.440	0.000
y	0.440	-28.363	0.000
z	0.000	0.000	-23.256

Traceless
	x	y	z
x	1.303	0.440	0.000
y	0.440	-4.482	0.000
z	0.000	0.000	3.179

Polar
3z²-r²	6.358
x²-y²	3.856
xy	0.440
xz	0.000
yz	0.000

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

	x	y	z
x	5.387	-0.039	-0.000
y	-0.039	5.878	0.000
z	-0.000	0.000	6.624

<r²> (average value of r²) Å²

<r²>	66.517
(<r²>)^1/2	8.156

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B2PLYP/aug-cc-pVTZ

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: B2PLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)