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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-229.103419
Energy at 298.15K	-229.109082
HF Energy	-229.103419
Nuclear repulsion energy	130.645833

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2998	2886	0.00
2	A_g	1577	1518	0.00
3	A_g	1110	1068	0.00
4	A_g	881	848	0.00
5	A_u	1127	1085	0.00
6	B_1g	1346	1296	0.00
7	B_1g	987	950	0.00
8	B_1u	3035	2922	128.63
9	B_1u	1171	1128	15.55
10	B_1u	155	149	14.60
11	B_2g	3033	2919	0.00
12	B_2g	1120	1078	0.00
13	B_2u	1434	1380	14.31
14	B_2u	939	904	110.70
15	B_3g	1063	1024	0.00
16	B_3u	2984	2872	221.50
17	B_3u	1542	1484	13.13
18	B_3u	1073	1032	249.79

Unscaled Zero Point Vibrational Energy (zpe) 13786.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 13271.1 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 B3LYP/Def2TZVPP

A	B	C
0.45678	0.44886	0.24830

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.980	0.000	0.000
C2	0.980	0.000	0.000
O3	0.000	1.034	0.000
O4	0.000	-1.034	0.000
H5	-1.604	0.000	0.901
H6	1.604	0.000	0.901
H7	-1.604	0.000	-0.901
H8	1.604	0.000	-0.901

Atom - Atom Distances (Å)

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9595	1.4245	1.4245	1.0963	2.7366	1.0963	2.7366
C2	1.9595		1.4245	1.4245	2.7366	1.0963	2.7366	1.0963
O3	1.4245	1.4245		2.0680	2.1106	2.1106	2.1106	2.1106
O4	1.4245	1.4245	2.0680		2.1106	2.1106	2.1106	2.1106
H5	1.0963	2.7366	2.1106	2.1106		3.2087	1.8019	3.6800
H6	2.7366	1.0963	2.1106	2.1106	3.2087		3.6800	1.8019
H7	1.0963	2.7366	2.1106	2.1106	1.8019	3.6800		3.2087
H8	2.7366	1.0963	2.1106	2.1106	3.6800	1.8019	3.2087

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	86.912	C1	O4	C2	86.912
O3	C1	O4	93.088	O3	C1	H5	113.071
O3	C1	H7	113.071	O3	C2	O4	93.088
O3	C2	H6	113.071	O3	C2	H8	113.071
O4	C1	H5	113.071	O4	C1	H7	113.071
O4	C2	H6	113.071	O4	C2	H8	113.071
H5	C1	H7	110.535	H6	C2	H8	110.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.207
2	C	0.207
3	O	-0.375
4	O	-0.375
5	H	0.084
6	H	0.084
7	H	0.084
8	H	0.084

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	-19.090	0.000	0.000
y	0.000	-28.958	0.000
z	0.000	0.000	-22.975

Traceless
	x	y	z
x	6.876	0.000	0.000
y	0.000	-7.925	0.000
z	0.000	0.000	1.049

Polar
3z²-r²	2.098
x²-y²	9.868
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	5.643	0.000	0.000
y	0.000	3.848	0.000
z	0.000	0.000	4.147

<r²> (average value of r²) Å²

<r²>	57.106
(<r²>)^1/2	7.557

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-229.103419
Energy at 298.15K	-229.109079
HF Energy	-229.103419
Nuclear repulsion energy	130.668937

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2923	128.77
2	A₁	2999	2887	0.00
3	A₁	1577	1518	0.00
4	A₁	1171	1128	15.58
5	A₁	1110	1069	0.00
6	A₁	881	848	0.00
7	A₁	153	147	14.58
8	A₂	1346	1296	0.00
9	A₂	1127	1085	0.00
10	A₂	988	951	0.00
11	B₁	1434	1380	14.37
12	B₁	1063	1023	0.00
13	B₁	939	904	110.69
14	B₂	3034	2920	0.00
15	B₂	2985	2873	221.74
16	B₂	1542	1484	13.13
17	B₂	1120	1078	0.00
18	B₂	1073	1033	249.93

Unscaled Zero Point Vibrational Energy (zpe) 13789.4 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 13273.7 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 B3LYP/Def2TZVPP

A	B	C
0.45692	0.44905	0.24839

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.986	0.045
C2	0.000	-0.986	0.045
O3	-1.032	0.000	-0.066
O4	1.032	0.000	-0.066
H5	0.000	1.717	-0.765
H6	0.000	-1.717	-0.765
H7	0.000	1.472	1.028
H8	0.000	-1.472	1.028

Atom - Atom Distances (Å)

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9712	1.4313	1.4313	1.0918	2.8219	1.0968	2.6467
C2	1.9712		1.4313	1.4313	2.8219	1.0918	2.6467	1.0968
O3	1.4313	1.4313		2.0638	2.1221	2.1221	2.1044	2.1044
O4	1.4313	1.4313	2.0638		2.1221	2.1221	2.1044	2.1044
H5	1.0918	2.8219	2.1221	2.1221		3.4349	1.8102	3.6588
H6	2.8219	1.0918	2.1221	2.1221	3.4349		3.6588	1.8102
H7	1.0968	2.6467	2.1044	2.1044	1.8102	3.6588		2.9434
H8	2.6467	1.0968	2.1044	2.1044	3.6588	1.8102	2.9434

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	87.041	C1	O4	C2	87.041
O3	C1	O4	92.267	O3	C1	H5	113.824
O3	C1	H7	112.014	O3	C2	O4	92.267
O3	C2	H6	113.824	O3	C2	H8	112.014
O4	C1	H5	113.824	O4	C1	H7	112.014
O4	C2	H6	113.824	O4	C2	H8	112.014
H5	C1	H7	111.602	H6	C2	H8	111.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.207
2	C	0.207
3	O	-0.375
4	O	-0.375
5	H	0.084
6	H	0.084
7	H	0.084
8	H	0.084

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	-0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.955	0.000	0.000
y	0.000	-19.092	0.000
z	0.000	0.000	-22.974

Traceless
	x	y	z
x	-7.922	0.000	0.000
y	0.000	6.872	0.000
z	0.000	0.000	1.050

Polar
3z²-r²	2.099
x²-y²	-9.863
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	3.847	0.000	0.000
y	0.000	5.642	0.000
z	0.000	0.000	4.147

<r²> (average value of r²) Å²

<r²>	57.091
(<r²>)^1/2	7.556

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

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