CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2H	¹A_g
1	2	yes	C2V	¹A₁

Conformer 1 (D2H)

Jump to S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-228.954628
Energy at 298.15K	-228.960208
HF Energy	-228.954628
Nuclear repulsion energy	130.096736

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2922	2884	0.00
2	A_g	1538	1518	0.00
3	A_g	1075	1061	0.00
4	A_g	852	841	0.00
5	A_u	1100	1086	0.00
6	B_1g	1314	1297	0.00
7	B_1g	948	936	0.00
8	B_1u	2954	2916	147.52
9	B_1u	1144	1129	12.55
10	B_1u	134	132	12.82
11	B_2g	2952	2914	0.00
12	B_2g	1096	1082	0.00
13	B_2u	1396	1378	10.92
14	B_2u	904	892	111.77
15	B_3g	1027	1014	0.00
16	B_3u	2905	2868	255.53
17	B_3u	1503	1483	13.80
18	B_3u	1041	1028	245.68

Unscaled Zero Point Vibrational Energy (zpe) 13402.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 13228.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.45503	0.44301	0.24629

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.985	0.000	0.000
C2	0.985	0.000	0.000
O3	0.000	1.042	0.000
O4	0.000	-1.042	0.000
H5	-1.608	0.000	0.909
H6	1.608	0.000	0.909
H7	-1.608	0.000	-0.909
H8	1.608	0.000	-0.909

Atom - Atom Distances (Å)

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9703	1.4339	1.4339	1.1017	2.7480	1.1017	2.7480
C2	1.9703		1.4339	1.4339	2.7480	1.1017	2.7480	1.1017
O3	1.4339	1.4339		2.0838	2.1207	2.1207	2.1207	2.1207
O4	1.4339	1.4339	2.0838		2.1207	2.1207	2.1207	2.1207
H5	1.1017	2.7480	2.1207	2.1207		3.2166	1.8171	3.6943
H6	2.7480	1.1017	2.1207	2.1207	3.2166		3.6943	1.8171
H7	1.1017	2.7480	2.1207	2.1207	1.8171	3.6943		3.2166
H8	2.7480	1.1017	2.1207	2.1207	3.6943	1.8171	3.2166

picture of 1,3-dioxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.542	C1	O4	C2	86.542
O3	C1	O4	93.458	O3	C1	H5	112.974
O3	C1	H7	112.974	O3	C2	O4	93.458
O3	C2	H6	112.974	O3	C2	H8	112.974
O4	C1	H5	112.974	O4	C1	H7	112.974
O4	C2	H6	112.974	O4	C2	H8	112.974
H5	C1	H7	110.579	H6	C2	H8	110.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.448
2	C	0.448
3	O	-0.632
4	O	-0.632
5	H	0.092
6	H	0.092
7	H	0.092
8	H	0.092

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.143	0.000	0.000
y	0.000	-29.002	0.000
z	0.000	0.000	-23.060

Traceless
	x	y	z
x	6.888	0.000	0.000
y	0.000	-7.901	0.000
z	0.000	0.000	1.013

Polar
3z²-r²	2.026
x²-y²	9.859
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	5.903	0.000	0.000
y	0.000	4.386	0.000
z	0.000	0.000	4.494

<r²> (average value of r²) Å²

<r²>	57.487
(<r²>)^1/2	7.582

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-228.954629
Energy at 298.15K	-228.960202
HF Energy	-228.954629
Nuclear repulsion energy	130.119019

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2958	2919	147.13
2	A₁	2925	2887	0.03
3	A₁	1538	1518	0.00
4	A₁	1143	1128	12.59
5	A₁	1075	1061	0.00
6	A₁	852	841	0.00
7	A₁	130	128	12.80
8	A₂	1314	1297	0.00
9	A₂	1100	1085	0.00
10	A₂	949	936	0.00
11	B₁	1395	1377	10.94
12	B₁	1026	1013	0.00
13	B₁	904	892	111.76
14	B₂	2956	2918	0.02
15	B₂	2909	2871	255.25
16	B₂	1503	1483	13.69
17	B₂	1096	1082	0.00
18	B₂	1042	1028	245.61

Unscaled Zero Point Vibrational Energy (zpe) 13406.7 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 13232.4 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 B97D3/6-311+G(3df,2p)

A	B	C
0.45516	0.44317	0.24638

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.985	-0.000
C2	0.000	-0.985	-0.000
O3	-1.042	0.000	0.000
O4	1.042	0.000	0.000
H5	0.000	1.607	-0.909
H6	0.000	-1.607	-0.909
H7	0.000	1.608	0.908
H8	0.000	-1.608	0.908

Atom - Atom Distances (Å)

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9702	1.4337	1.4337	1.1013	2.7468	1.1012	2.7479
C2	1.9702		1.4337	1.4337	2.7468	1.1013	2.7479	1.1012
O3	1.4337	1.4337		2.0834	2.1201	2.1201	2.1202	2.1202
O4	1.4337	1.4337	2.0834		2.1201	2.1201	2.1202	2.1202
H5	1.1013	2.7468	2.1201	2.1201		3.2139	1.8168	3.6932
H6	2.7468	1.1013	2.1201	2.1201	3.2139		3.6932	1.8168
H7	1.1012	2.7479	2.1202	2.1202	1.8168	3.6932		3.2169
H8	2.7479	1.1012	2.1202	2.1202	3.6932	1.8168	3.2169

picture of 1,3-dioxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.546	C1	O4	C2	86.546
O3	C1	O4	92.716	O3	C1	H5	113.695
O3	C1	H7	111.938	O3	C2	O4	92.716
O3	C2	H6	113.695	O3	C2	H8	111.938
O4	C1	H5	113.695	O4	C1	H7	111.938
O4	C2	H6	113.695	O4	C2	H8	111.938
H5	C1	H7	111.615	H6	C2	H8	111.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.448
2	C	0.448
3	O	-0.632
4	O	-0.632
5	H	0.092
6	H	0.092
7	H	0.092
8	H	0.092

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	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.001	0.000	0.000
y	0.000	-19.144	0.000
z	0.000	0.000	-23.056

Traceless
	x	y	z
x	-7.901	0.000	0.000
y	0.000	6.885	0.000
z	0.000	0.000	1.016

Polar
3z²-r²	2.032
x²-y²	-9.857
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	4.384	0.000	0.000
y	0.000	5.899	0.000
z	0.000	0.000	4.491

<r²> (average value of r²) Å²

<r²>	57.470
(<r²>)^1/2	7.581

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

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All results from a given calculation for C2H4O2 (1,3-dioxetane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)