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 HF/TZVP

	hartrees
Energy at 0K	-379.355451
Energy at 298.15K
HF Energy	-379.355451
Nuclear repulsion energy	325.555919

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3368	3061	0.00
2	A_g	1989	1808	0.00
3	A_g	1837	1669	0.00
4	A_g	1265	1149	0.00
5	A_g	809	735	0.00
6	A_g	483	439	0.00
7	A_u	1057	961	0.00
8	A_u	348	316	0.00
9	B_1g	803	729	0.00
10	B_1u	3349	3043	0.63
11	B_1u	1969	1789	747.85
12	B_1u	1502	1365	4.52
13	B_1u	1024	931	16.35
14	B_1u	801	728	0.05
15	B_2g	1014	921	0.00
16	B_2g	617	561	0.00
17	B_2g	392i	356i	0.00
18	B_2u	3367	3059	3.41
19	B_2u	1814	1648	7.66
20	B_2u	1418	1289	102.15
21	B_2u	1171	1064	51.22
22	B_2u	452	410	34.17
23	B_3g	3349	3043	0.00
24	B_3g	1518	1379	0.00
25	B_3g	1331	1210	0.00
26	B_3g	646	587	0.00
27	B_3g	494	449	0.00
28	B_3u	960	872	110.10
29	B_3u	555	504	1.46
30	B_3u	86	78	17.58

Unscaled Zero Point Vibrational Energy (zpe) 19502.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 17719.8 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 HF/TZVP

A	B	C
0.17457	0.05677	0.04284

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

Geometric Data calculated at HF/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.437
C2	0.000	-1.437
C3	1.271	0.659
C4	-1.271	0.659
C5	-1.271	-0.659
C6	1.271	-0.659
O7	0.000	2.625
O8	0.000	-2.625
H9	2.174	1.239
H10	-2.174	1.239
H11	-2.174	-1.239
H12	2.174	-1.239

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8731	1.4896	1.4896	2.4510	2.4510	1.1881	4.0612	2.1834	2.1834	3.4480	3.4480
C2	2.8731		2.4510	2.4510	1.4896	1.4896	4.0612	1.1881	3.4480	3.4480	2.1834	2.1834
C3	1.4896	2.4510		2.5414	2.8632	1.3187	2.3403	3.5213	1.0739	3.4936	3.9337	2.1028
C4	1.4896	2.4510	2.5414		1.3187	2.8632	2.3403	3.5213	3.4936	1.0739	2.1028	3.9337
C5	2.4510	1.4896	2.8632	1.3187		2.5414	3.5213	2.3403	3.9337	2.1028	1.0739	3.4936
C6	2.4510	1.4896	1.3187	2.8632	2.5414		3.5213	2.3403	2.1028	3.9337	3.4936	1.0739
O7	1.1881	4.0612	2.3403	2.3403	3.5213	3.5213		5.2493	2.5782	2.5782	4.4338	4.4338
O8	4.0612	1.1881	3.5213	3.5213	2.3403	2.3403	5.2493		4.4338	4.4338	2.5782	2.5782
H9	2.1834	3.4480	1.0739	3.4936	3.9337	2.1028	2.5782	4.4338		4.3489	5.0057	2.4788
H10	2.1834	3.4480	3.4936	1.0739	2.1028	3.9337	2.5782	4.4338	4.3489		2.4788	5.0057
H11	3.4480	2.1834	3.9337	2.1028	1.0739	3.4936	4.4338	2.5782	5.0057	2.4788		4.3489
H12	3.4480	2.1834	2.1028	3.9337	3.4936	1.0739	4.4338	2.5782	2.4788	5.0057	4.3489

picture of parabenzoquinone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.451	C1	C3	H9	115.855
C1	C4	C5	121.451	C1	C4	H10	115.855
C2	C5	C4	121.451	C2	C5	H11	115.855
C2	C6	C3	121.451	C2	C6	H12	115.855
C3	C1	C4	117.098	C3	C1	O7	121.451
C3	C6	H12	122.694	C4	C1	O7	121.451
C4	C5	H11	122.694	C5	C2	C6	117.098
C5	C2	O8	121.451	C5	C4	H10	122.694
C6	C2	O8	121.451	C6	C3	H9	122.694

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.299
2	C	0.299
3	C	-0.139
4	C	-0.139
5	C	-0.139
6	C	-0.139
7	O	-0.340
8	O	-0.340
9	H	0.159
10	H	0.159
11	H	0.159
12	H	0.159

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	-46.074	0.000	0.000
y	0.000	-37.593	0.000
z	0.000	0.000	-64.447

Traceless
	x	y	z
x	4.946	0.000	0.000
y	0.000	17.667	0.000
z	0.000	0.000	-22.613

Polar
3z²-r²	-45.227
x²-y²	-8.480
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	5.393	0.000	0.000
y	0.000	8.363	0.000
z	0.000	0.000	16.117

<r²> (average value of r²) Å²

<r²>	240.064
(<r²>)^1/2	15.494

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-379.355601
Energy at 298.15K
HF Energy	-379.355601
Nuclear repulsion energy	325.629164

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3368	3061	0.00
2	A_g	1989	1807	0.00
3	A_g	1837	1669	0.00
4	A_g	1266	1151	0.00
5	A_g	1165	1059	0.00
6	A_g	885	804	0.00
7	A_g	809	735	0.00
8	A_g	486	442	0.00
9	A_g	270	245	0.00
10	A_u	3367	3059	3.55
11	A_u	1813	1648	8.93
12	A_u	1420	1290	100.61
13	A_u	1172	1065	51.87
14	A_u	1139	1034	1.28
15	A_u	455	413	33.58
16	A_u	379	345	0.60
17	B_g	3349	3043	0.00
18	B_g	1522	1383	0.00
19	B_g	1335	1213	0.00
20	B_g	837	761	0.00
21	B_g	646	587	0.00
22	B_g	495	450	0.00
23	B_u	3349	3043	0.83
24	B_u	1969	1789	750.08
25	B_u	1505	1367	4.52
26	B_u	1030	936	16.11
27	B_u	989	899	113.90
28	B_u	803	730	0.08
29	B_u	561	510	1.69
30	B_u	97	88	18.28

Unscaled Zero Point Vibrational Energy (zpe) 20154.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18312.0 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 HF/TZVP

A	B	C
0.17450	0.05683	0.04288

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.435	0.000
C2	0.007	-1.435	0.000
C3	-0.026	0.659	1.271
C4	-0.026	0.659	-1.271
C5	0.026	-0.659	-1.271
C6	0.026	-0.659	1.271
O7	0.026	2.623	0.000
O8	-0.026	-2.623	0.000
H9	-0.031	1.239	2.174
H10	-0.031	1.239	-2.174
H11	0.031	-1.239	-2.174
H12	0.031	-1.239	2.174

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8706	1.4892	1.4892	2.4497	2.4497	1.1882	4.0583	2.1831	2.1831	3.4469	3.4469
C2	2.8706		2.4497	2.4497	1.4892	1.4892	4.0583	1.1882	3.4469	3.4469	2.1831	2.1831
C3	1.4892	2.4497		2.5413	2.8631	1.3187	2.3399	3.5193	1.0738	3.4933	3.9335	2.1029
C4	1.4892	2.4497	2.5413		1.3187	2.8631	2.3399	3.5193	3.4933	1.0738	2.1029	3.9335
C5	2.4497	1.4892	2.8631	1.3187		2.5413	3.5193	2.3399	3.9335	2.1029	1.0738	3.4933
C6	2.4497	1.4892	1.3187	2.8631	2.5413		3.5193	2.3399	2.1029	3.9335	3.4933	1.0738
O7	1.1882	4.0583	2.3399	2.3399	3.5193	3.5193		5.2463	2.5778	2.5778	4.4321	4.4321
O8	4.0583	1.1882	3.5193	3.5193	2.3399	2.3399	5.2463		4.4321	4.4321	2.5778	2.5778
H9	2.1831	3.4469	1.0738	3.4933	3.9335	2.1029	2.5778	4.4321		4.3483	5.0054	2.4791
H10	2.1831	3.4469	3.4933	1.0738	2.1029	3.9335	2.5778	4.4321	4.3483		2.4791	5.0054
H11	3.4469	2.1831	3.9335	2.1029	1.0738	3.4933	4.4321	2.5778	5.0054	2.4791		4.3483
H12	3.4469	2.1831	2.1029	3.9335	3.4933	1.0738	4.4321	2.5778	2.4791	5.0054	4.3483

picture of parabenzoquinone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.365	C1	C3	H9	115.863
C1	C4	C5	121.365	C1	C4	H10	115.863
C2	C5	C4	121.365	C2	C5	H11	115.863
C2	C6	C3	121.365	C2	C6	H12	115.863
C3	C1	C4	117.134	C3	C1	O7	121.433
C3	C6	H12	122.696	C4	C1	O7	121.433
C4	C5	H11	122.696	C5	C2	C6	117.134
C5	C2	O8	121.433	C5	C4	H10	122.696
C6	C2	O8	121.433	C6	C3	H9	122.696

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.316
2	C	0.316
3	C	-0.145
4	C	-0.145
5	C	-0.145
6	C	-0.145
7	O	-0.340
8	O	-0.340
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

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	-46.095	-0.507	0.000
y	-0.507	-64.394	0.000
z	0.000	0.000	-37.496

Traceless
	x	y	z
x	4.850	-0.507	0.000
y	-0.507	-22.598	0.000
z	0.000	0.000	17.748

Polar
3z²-r²	35.496
x²-y²	18.299
xy	-0.507
xz	0.000
yz	0.000

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

	x	y	z
x	5.428	-0.093	0.000
y	-0.093	16.044	0.000
z	0.000	0.000	8.464

<r²> (average value of r²) Å²

<r²>	239.861
(<r²>)^1/2	15.487

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: HF/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: HF/TZVP

States and conformations

Conformer 1 (D2H)

Conformer 2 ()

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)