CCCBDB calculation results Page

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

Conformer 1 (D2H)

Jump to S1C2

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-227.628357
Energy at 298.15K	-227.634067
HF Energy	-227.628357
Nuclear repulsion energy	126.915219

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3170	3003	0.00
2	A_g	1652	1564	0.00
3	A_g	1090	1032	0.00
4	A_g	858	813	0.00
5	A_u	1127	1068	0.00
6	B_1g	1332	1262	0.00
7	B_1g	1002	949	0.00
8	B_1u	3231	3060	92.15
9	B_1u	1162	1101	18.64
10	B_1u	209	198	26.81
11	B_2g	3222	3052	0.00
12	B_2g	1123	1064	0.00
13	B_2u	1442	1366	1.27
14	B_2u	875	829	47.03
15	B_3g	1060	1004	0.00
16	B_3u	3157	2990	99.91
17	B_3u	1609	1524	15.27
18	B_3u	1027	973	161.74

Unscaled Zero Point Vibrational Energy (zpe) 14174.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13425.6 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 M06-2X/3-21G*

A	B	C
0.42744	0.42579	0.23283

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.028	0.000	0.000
C2	1.028	0.000	0.000
O3	0.000	1.065	0.000
O4	0.000	-1.065	0.000
H5	-1.633	0.000	0.907
H6	1.633	0.000	0.907
H7	-1.633	0.000	-0.907
H8	1.633	0.000	-0.907

Atom - Atom Distances (Å)

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0566	1.4803	1.4803	1.0897	2.8113	1.0897	2.8113
C2	2.0566		1.4803	1.4803	2.8113	1.0897	2.8113	1.0897
O3	1.4803	1.4803		2.1298	2.1499	2.1499	2.1499	2.1499
O4	1.4803	1.4803	2.1298		2.1499	2.1499	2.1499	2.1499
H5	1.0897	2.8113	2.1499	2.1499		3.2657	1.8133	3.7353
H6	2.8113	1.0897	2.1499	2.1499	3.2657		3.7353	1.8133
H7	1.0897	2.8113	2.1499	2.1499	1.8133	3.7353		3.2657
H8	2.8113	1.0897	2.1499	2.1499	3.7353	1.8133	3.2657

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	87.995	C1	O4	C2	87.995
O3	C1	O4	92.005	O3	C1	H5	112.667
O3	C1	H7	112.667	O3	C2	O4	92.005
O3	C2	H6	112.667	O3	C2	H8	112.667
O4	C1	H5	112.667	O4	C1	H7	112.667
O4	C2	H6	112.667	O4	C2	H8	112.667
H5	C1	H7	112.608	H6	C2	H8	112.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	0.084
3	O	-0.519
4	O	-0.519
5	H	0.218
6	H	0.218
7	H	0.218
8	H	0.218

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	-17.637	0.000	0.000
y	0.000	-29.858	0.000
z	0.000	0.000	-22.654

Traceless
	x	y	z
x	8.619	0.000	0.000
y	0.000	-9.712	0.000
z	0.000	0.000	1.093

Polar
3z²-r²	2.186
x²-y²	12.220
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	4.891	0.000	0.000
y	0.000	2.545	0.000
z	0.000	0.000	3.077

<r²> (average value of r²) Å²

<r²>	59.390
(<r²>)^1/2	7.707

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-227.628357
Energy at 298.15K	-227.634067
HF Energy	-227.628357
Nuclear repulsion energy	126.917389

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3060	92.12
2	A₁	3170	3002	0.04
3	A₁	1652	1564	0.00
4	A₁	1162	1101	18.65
5	A₁	1090	1032	0.00
6	A₁	858	813	0.00
7	A₁	209	198	26.80
8	A₂	1332	1262	0.00
9	A₂	1127	1068	0.00
10	A₂	1002	949	0.00
11	B₁	1442	1366	1.27
12	B₁	1060	1004	0.00
13	B₁	875	829	47.04
14	B₂	3222	3052	0.04
15	B₂	3157	2990	99.89
16	B₂	1609	1524	15.27
17	B₂	1123	1064	0.00
18	B₂	1027	973	161.76

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G*

A	B	C
0.42750	0.42576	0.23284

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.028	0.000
C2	0.000	-1.028	0.000
O3	-1.065	0.000	-0.000
O4	1.065	0.000	-0.000
H5	0.000	1.633	-0.906
H6	0.000	-1.633	-0.906
H7	0.000	1.632	0.907
H8	0.000	-1.632	0.907

Atom - Atom Distances (Å)

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0564	1.4803	1.4803	1.0897	2.8115	1.0898	2.8108
C2	2.0564		1.4803	1.4803	2.8115	1.0897	2.8108	1.0898
O3	1.4803	1.4803		2.1299	2.1499	2.1499	2.1498	2.1498
O4	1.4803	1.4803	2.1299		2.1499	2.1499	2.1498	2.1498
H5	1.0897	2.8115	2.1499	2.1499		3.2665	1.8133	3.7352
H6	2.8115	1.0897	2.1499	2.1499	3.2665		3.7352	1.8133
H7	1.0898	2.8108	2.1498	2.1498	1.8133	3.7352		3.2645
H8	2.8108	1.0898	2.1498	2.1498	3.7352	1.8133	3.2645

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	87.988	C1	O4	C2	87.988
O3	C1	O4	92.012	O3	C1	H5	112.672
O3	C1	H7	112.658	O3	C2	O4	92.012
O3	C2	H6	112.672	O3	C2	H8	112.658
O4	C1	H5	112.672	O4	C1	H7	112.658
O4	C2	H6	112.672	O4	C2	H8	112.658
H5	C1	H7	112.609	H6	C2	H8	112.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	0.084
3	O	-0.519
4	O	-0.519
5	H	0.218
6	H	0.218
7	H	0.218
8	H	0.218

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	-29.858	0.000	0.000
y	0.000	-17.639	0.000
z	0.000	0.000	-22.654

Traceless
	x	y	z
x	-9.711	0.000	0.000
y	0.000	8.617	0.000
z	0.000	0.000	1.094

Polar
3z²-r²	2.188
x²-y²	-12.219
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	2.546	0.000	0.000
y	0.000	4.891	0.000
z	0.000	0.000	3.077

<r²> (average value of r²) Å²

<r²>	59.389
(<r²>)^1/2	7.706

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

using model chemistry: M06-2X/3-21G*

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

	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 C2H4O2 (1,3-dioxetane)

using model chemistry: M06-2X/3-21G*

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

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