CCCBDB calculation results Page

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

Conformer 1 (D2H)

Jump to S1C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-381.587045
Energy at 298.15K
HF Energy	-381.587045
Nuclear repulsion energy	322.935564

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3091	0.00
2	A_g	1730	1670	0.00
3	A_g	1680	1622	0.00
4	A_g	1175	1134	0.00
5	A_g	768	742	0.00
6	A_g	458	442	0.00
7	A_u	993	959	0.00
8	A_u	327	316	0.00
9	B_1g	748	722	0.00
10	B_1u	3183	3073	1.45
11	B_1u	1731	1671	418.02
12	B_1u	1390	1342	6.31
13	B_1u	951	918	20.13
14	B_1u	754	728	0.17
15	B_2g	962	929	0.00
16	B_2g	678	655	0.00
17	B_2g	89i	86i	0.00
18	B_2u	3199	3088	4.27
19	B_2u	1646	1589	15.23
20	B_2u	1313	1268	76.98
21	B_2u	1087	1049	54.12
22	B_2u	415	401	24.05
23	B_3g	3183	3073	0.00
24	B_3g	1395	1347	0.00
25	B_3g	1234	1192	0.00
26	B_3g	603	582	0.00
27	B_3g	462	446	0.00
28	B_3u	894	863	82.05
29	B_3u	512	495	3.76
30	B_3u	90	87	14.45

Unscaled Zero Point Vibrational Energy (zpe) 18338.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 17703.7 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/TZVP

A	B	C
0.17528	0.05544	0.04212

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.441
C2	0.000	-1.441
C3	1.267	0.669
C4	-1.267	0.669
C5	-1.267	-0.669
C6	1.267	-0.669
O7	0.000	2.661
O8	0.000	-2.661
H9	2.179	1.254
H10	-2.179	1.254
H11	-2.179	-1.254
H12	2.179	-1.254

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8829	1.4840	1.4840	2.4611	2.4611	1.2191	4.1020	2.1869	2.1869	3.4655	3.4655
C2	2.8829		2.4611	2.4611	1.4840	1.4840	4.1020	1.2191	3.4655	3.4655	2.1869	2.1869
C3	1.4840	2.4611		2.5338	2.8649	1.3370	2.3608	3.5620	1.0834	3.4950	3.9455	2.1274
C4	1.4840	2.4611	2.5338		1.3370	2.8649	2.3608	3.5620	3.4950	1.0834	2.1274	3.9455
C5	2.4611	1.4840	2.8649	1.3370		2.5338	3.5620	2.3608	3.9455	2.1274	1.0834	3.4950
C6	2.4611	1.4840	1.3370	2.8649	2.5338		3.5620	2.3608	2.1274	3.9455	3.4950	1.0834
O7	1.2191	4.1020	2.3608	2.3608	3.5620	3.5620		5.3211	2.5936	2.5936	4.4796	4.4796
O8	4.1020	1.2191	3.5620	3.5620	2.3608	2.3608	5.3211		4.4796	4.4796	2.5936	2.5936
H9	2.1869	3.4655	1.0834	3.4950	3.9455	2.1274	2.5936	4.4796		4.3576	5.0273	2.5070
H10	2.1869	3.4655	3.4950	1.0834	2.1274	3.9455	2.5936	4.4796	4.3576		2.5070	5.0273
H11	3.4655	2.1869	3.9455	2.1274	1.0834	3.4950	4.4796	2.5936	5.0273	2.5070		4.3576
H12	3.4655	2.1869	2.1274	3.9455	3.4950	1.0834	4.4796	2.5936	2.5070	5.0273	4.3576

picture of parabenzoquinone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.387	C1	C3	H9	115.931
C1	C4	C5	121.387	C1	C4	H10	115.931
C2	C5	C4	121.387	C2	C5	H11	115.931
C2	C6	C3	121.387	C2	C6	H12	115.931
C3	C1	C4	117.225	C3	C1	O7	121.387
C3	C6	H12	122.681	C4	C1	O7	121.387
C4	C5	H11	122.681	C5	C2	C6	117.225
C5	C2	O8	121.387	C5	C4	H10	122.681
C6	C2	O8	121.387	C6	C3	H9	122.681

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.188
2	C	0.188
3	C	-0.123
4	C	-0.123
5	C	-0.123
6	C	-0.123
7	O	-0.248
8	O	-0.248
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

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	-45.759	0.000	0.000
y	0.000	-37.736	0.000
z	0.000	0.000	-63.214

Traceless
	x	y	z
x	4.717	0.000	0.000
y	0.000	16.750	0.000
z	0.000	0.000	-21.467

Polar
3z²-r²	-42.933
x²-y²	-8.022
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	5.490	0.000	0.000
y	0.000	9.622	0.000
z	0.000	0.000	16.791

<r²> (average value of r²) Å²

<r²>	243.251
(<r²>)^1/2	15.597

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-381.587047
Energy at 298.15K
HF Energy	-381.587047
Nuclear repulsion energy	322.942329

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3091	0.00
2	A_g	1730	1670	0.00
3	A_g	1680	1622	0.00
4	A_g	1175	1134	0.00
5	A_g	975	942	0.00
6	A_g	769	742	0.00
7	A_g	713	689	0.00
8	A_g	458	442	0.00
9	A_g	116	112	0.00
10	A_u	3199	3088	4.27
11	A_u	1646	1589	15.36
12	A_u	1313	1268	76.86
13	A_u	1087	1050	54.14
14	A_u	1000	966	0.01
15	A_u	416	401	23.98
16	A_u	330	319	0.07
17	B_g	3183	3073	0.00
18	B_g	1396	1347	0.00
19	B_g	1235	1192	0.00
20	B_g	751	725	0.00
21	B_g	603	582	0.00
22	B_g	462	446	0.00
23	B_u	3183	3073	1.46
24	B_u	1731	1671	418.26
25	B_u	1390	1342	6.30
26	B_u	951	918	20.10
27	B_u	897	866	82.27
28	B_u	754	728	0.17
29	B_u	513	495	3.79
30	B_u	91	88	14.50

Unscaled Zero Point Vibrational Energy (zpe) 18475.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 17835.8 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 B3LYP/TZVP

A	B	C
0.17527	0.05544	0.04212

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.439	0.000
C2	-0.008	-1.439	0.000
C3	-0.165	0.663	1.274
C4	-0.165	0.663	-1.274
C5	0.165	-0.663	-1.274
C6	0.165	-0.663	1.274
O7	0.165	2.628	0.000
O8	-0.165	-2.628	0.000
H9	-0.072	1.243	2.181
H10	-0.072	1.243	-2.181
H11	0.072	-1.243	-2.181
H12	0.072	-1.243	2.181

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8785	1.5015	1.5015	2.4629	2.4629	1.1992	4.0711	2.1914	2.1914	3.4579	3.4579
C2	2.8785		2.4629	2.4629	1.5015	1.5015	4.0711	1.1992	3.4579	3.4579	2.1914	2.1914
C3	1.5015	2.4629		2.5470	2.8904	1.3665	2.3649	3.5289	1.0813	3.5042	3.9527	2.1245
C4	1.5015	2.4629	2.5470		1.3665	2.8904	2.3649	3.5289	3.5042	1.0813	2.1245	3.9527
C5	2.4629	1.5015	2.8904	1.3665		2.5470	3.5289	2.3649	3.9527	2.1245	1.0813	3.5042
C6	2.4629	1.5015	1.3665	2.8904	2.5470		3.5289	2.3649	2.1245	3.9527	3.5042	1.0813
O7	1.1992	4.0711	2.3649	2.3649	3.5289	3.5289		5.2666	2.5945	2.5945	4.4445	4.4445
O8	4.0711	1.1992	3.5289	3.5289	2.3649	2.3649	5.2666		4.4445	4.4445	2.5945	2.5945
H9	2.1914	3.4579	1.0813	3.5042	3.9527	2.1245	2.5945	4.4445		4.3622	5.0231	2.4906
H10	2.1914	3.4579	3.5042	1.0813	2.1245	3.9527	2.5945	4.4445	4.3622		2.4906	5.0231
H11	3.4579	2.1914	3.9527	2.1245	1.0813	3.5042	4.4445	2.5945	5.0231	2.4906		4.3622
H12	3.4579	2.1914	2.1245	3.9527	3.5042	1.0813	4.4445	2.5945	2.4906	5.0231	4.3622

picture of parabenzoquinone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.278	C1	C3	H9	115.122
C1	C4	C5	118.278	C1	C4	H10	115.122
C2	C5	C4	118.278	C2	C5	H11	115.122
C2	C6	C3	118.278	C2	C6	H12	115.122
C3	C1	C4	116.025	C3	C1	O7	121.846
C3	C6	H12	119.991	C4	C1	O7	121.846
C4	C5	H11	119.991	C5	C2	C6	116.025
C5	C2	O8	121.846	C5	C4	H10	119.991
C6	C2	O8	121.846	C6	C3	H9	119.991

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.189
2	C	0.189
3	C	-0.124
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	O	-0.248
8	O	-0.248
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

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	-45.761	-0.152	0.000
y	-0.152	-63.209	0.000
z	0.000	0.000	-37.726

Traceless
	x	y	z
x	4.707	-0.152	0.000
y	-0.152	-21.465	0.000
z	0.000	0.000	16.759

Polar
3z²-r²	33.517
x²-y²	17.448
xy	-0.152
xz	0.000
yz	0.000

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

	x	y	z
x	5.495	-0.019	0.000
y	-0.019	16.785	0.000
z	0.000	0.000	9.634

<r²> (average value of r²) Å²

<r²>	243.231
(<r²>)^1/2	15.596

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (D2H)

Conformer 2 ()

	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 C6H4O2 (parabenzoquinone)

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (D2H)

Conformer 2 ()

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)