CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-461.989350
Energy at 298.15K	-461.996888
HF Energy	-461.989350
Nuclear repulsion energy	587.770009

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3114	3105	0.00
2	A_g	3099	3089	0.00
3	A_g	1641	1636	0.00
4	A_g	1449	1445	0.00
5	A_g	1394	1390	0.00
6	A_g	1166	1162	0.00
7	A_g	1088	1085	0.00
8	A_g	984	981	0.00
9	A_g	759	757	0.00
10	A_g	387	386	0.00
11	A_u	943	940	0.00
12	A_u	870	867	0.00
13	A_u	795	793	0.00
14	A_u	573	571	0.00
15	A_u	144	144	0.00
16	B_1g	944	941	0.00
17	B_1g	855	852	0.00
18	B_1g	704	702	0.00
19	B_1g	452	451	0.00
20	B_1u	3113	3104	53.60
21	B_1u	3098	3088	11.56
22	B_1u	1566	1561	1.21
23	B_1u	1417	1413	25.37
24	B_1u	1272	1268	19.52
25	B_1u	1157	1153	9.16
26	B_1u	1015	1012	0.01
27	B_1u	961	958	20.13
28	B_1u	613	612	3.66
29	B_2g	901	899	0.00
30	B_2g	733	731	0.00
31	B_2g	422	421	0.00
32	B_2g	308	307	0.00
33	B_2u	3107	3098	62.16
34	B_2u	3088	3078	0.02
35	B_2u	1550	1545	1.61
36	B_2u	1437	1432	5.01
37	B_2u	1259	1255	2.71
38	B_2u	1116	1112	12.81
39	B_2u	1047	1044	0.38
40	B_2u	715	713	0.20
41	B_2u	207	206	0.66
42	B_3g	3106	3097	0.00
43	B_3g	3087	3078	0.00
44	B_3g	1579	1574	0.00
45	B_3g	1440	1435	0.00
46	B_3g	1284	1280	0.00
47	B_3g	1081	1078	0.00
48	B_3g	987	984	0.00
49	B_3g	602	601	0.00
50	B_3g	553	551	0.00
51	B_3u	898	895	7.97
52	B_3u	723	721	120.97
53	B_3u	366	365	2.30
54	B_3u	100	100	2.40

Unscaled Zero Point Vibrational Energy (zpe) 33633.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 33532.2 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 BLYP/cc-pVTZ

A	B	C
0.09329	0.02222	0.01794

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.715	0.757
C2	0.715	-0.757
C3	-0.715	0.757
C4	-0.715	-0.757
C5	1.449	1.923
C6	0.697	3.133
C7	-0.697	3.133
C8	-1.449	1.923
C9	1.449	-1.923
C10	0.697	-3.133
C11	-0.697	-3.133
C12	-1.449	-1.923
H13	2.537	1.945
H14	1.226	4.084
H15	-1.226	4.084
H16	-2.537	1.945
H17	2.537	-1.945
H18	1.226	-4.084
H19	-1.226	-4.084
H20	-2.537	-1.945

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5150	1.4296	2.0830	1.3779	2.3758	2.7637	2.4581	2.7795	3.8907	4.1390	3.4452	2.1749	3.3658	3.8516	3.4618	3.2592	4.8686	5.2163	4.2280
C2	1.5150		2.0830	1.4296	2.7795	3.8907	4.1390	3.4452	1.3779	2.3758	2.7637	2.4581	3.2592	4.8686	5.2163	4.2280	2.1749	3.3658	3.8516	3.4618
C3	1.4296	2.0830		1.5150	2.4581	2.7637	2.3758	1.3779	3.4452	4.1390	3.8907	2.7795	3.4618	3.8516	3.3658	2.1749	4.2280	5.2163	4.8686	3.2592
C4	2.0830	1.4296	1.5150		3.4452	4.1390	3.8907	2.7795	2.4581	2.7637	2.3758	1.3779	4.2280	5.2163	4.8686	3.2592	3.4618	3.8516	3.3658	2.1749
C5	1.3779	2.7795	2.4581	3.4452		1.4246	2.4641	2.8987	3.8465	5.1120	5.4932	4.8164	1.0879	2.1724	3.4393	3.9864	4.0180	6.0115	6.5763	5.5545
C6	2.3758	3.8907	2.7637	4.1390	1.4246		1.3946	2.4641	5.1120	6.2663	6.4196	5.4932	2.1902	1.0882	2.1458	3.4457	5.4009	7.2367	7.4693	6.0204
C7	2.7637	4.1390	2.3758	3.8907	2.4641	1.3946		1.4246	5.4932	6.4196	6.2663	5.1120	3.4457	2.1458	1.0882	2.1902	6.0204	7.4693	7.2367	5.4009
C8	2.4581	3.4452	1.3779	2.7795	2.8987	2.4641	1.4246		4.8164	5.4932	5.1120	3.8465	3.9864	3.4393	2.1724	1.0879	5.5545	6.5763	6.0115	4.0180
C9	2.7795	1.3779	3.4452	2.4581	3.8465	5.1120	5.4932	4.8164		1.4246	2.4641	2.8987	4.0180	6.0115	6.5763	5.5545	1.0879	2.1724	3.4393	3.9864
C10	3.8907	2.3758	4.1390	2.7637	5.1120	6.2663	6.4196	5.4932	1.4246		1.3946	2.4641	5.4009	7.2367	7.4693	6.0204	2.1902	1.0882	2.1458	3.4457
C11	4.1390	2.7637	3.8907	2.3758	5.4932	6.4196	6.2663	5.1120	2.4641	1.3946		1.4246	6.0204	7.4693	7.2367	5.4009	3.4457	2.1458	1.0882	2.1902
C12	3.4452	2.4581	2.7795	1.3779	4.8164	5.4932	5.1120	3.8465	2.8987	2.4641	1.4246		5.5545	6.5763	6.0115	4.0180	3.9864	3.4393	2.1724	1.0879
H13	2.1749	3.2592	3.4618	4.2280	1.0879	2.1902	3.4457	3.9864	4.0180	5.4009	6.0204	5.5545		2.5090	4.3289	5.0740	3.8895	6.1697	7.1071	6.3932
H14	3.3658	4.8686	3.8516	5.2163	2.1724	1.0882	2.1458	3.4393	6.0115	7.2367	7.4693	6.5763	2.5090		2.4526	4.3289	6.1697	8.1683	8.5286	7.1071
H15	3.8516	5.2163	3.3658	4.8686	3.4393	2.1458	1.0882	2.1724	6.5763	7.4693	7.2367	6.0115	4.3289	2.4526		2.5090	7.1071	8.5286	8.1683	6.1697
H16	3.4618	4.2280	2.1749	3.2592	3.9864	3.4457	2.1902	1.0879	5.5545	6.0204	5.4009	4.0180	5.0740	4.3289	2.5090		6.3932	7.1071	6.1697	3.8895
H17	3.2592	2.1749	4.2280	3.4618	4.0180	5.4009	6.0204	5.5545	1.0879	2.1902	3.4457	3.9864	3.8895	6.1697	7.1071	6.3932		2.5090	4.3289	5.0740
H18	4.8686	3.3658	5.2163	3.8516	6.0115	7.2367	7.4693	6.5763	2.1724	1.0882	2.1458	3.4393	6.1697	8.1683	8.5286	7.1071	2.5090		2.4526	4.3289
H19	5.2163	3.8516	4.8686	3.3658	6.5763	7.4693	7.2367	6.0115	3.4393	2.1458	1.0882	2.1724	7.1071	8.5286	8.1683	6.1697	4.3289	2.4526		2.5090
H20	4.2280	3.4618	3.2592	2.1749	5.5545	6.0204	5.4009	4.0180	3.9864	3.4457	2.1902	1.0879	6.3932	7.1071	6.1697	3.8895	5.0740	4.3289	2.5090

picture of biphenylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C9	147.786
C1	C3	C4	90.000	C1	C3	C8	122.214
C1	C5	C6	115.922	C1	C5	H13	123.347
C2	C1	C3	90.000	C2	C1	C5	147.786
C2	C4	C3	90.000	C2	C4	C12	122.214
C2	C9	C10	115.922	C2	C9	H17	123.347
C3	C1	C5	122.214	C3	C4	C12	147.786
C3	C8	C7	115.922	C3	C8	H16	123.347
C4	C2	C9	122.214	C4	C3	C8	147.786
C4	C12	C11	115.922	C4	C12	H20	123.347
C5	C6	C7	121.864	C5	C6	H14	119.050
C6	C5	H13	120.731	C6	C7	C8	121.864
C6	C7	H15	119.087	C7	C6	H14	119.087
C7	C8	H16	120.731	C8	C7	H15	119.050
C9	C10	C11	121.864	C9	C10	H18	119.050
C10	C9	H17	120.731	C10	C11	C12	121.864
C10	C11	H19	119.087	C11	C10	H18	119.087
C11	C12	H20	120.731	C12	C11	H19	119.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.023
2	C	0.023
3	C	0.023
4	C	0.023
5	C	-0.103
6	C	-0.091
7	C	-0.091
8	C	-0.103
9	C	-0.103
10	C	-0.091
11	C	-0.091
12	C	-0.103
13	H	0.081
14	H	0.090
15	H	0.090
16	H	0.081
17	H	0.081
18	H	0.090
19	H	0.090
20	H	0.081

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	-74.661	0.000	0.000
y	0.000	-61.996	0.000
z	0.000	0.000	-61.931

Traceless
	x	y	z
x	-12.697	0.000	0.000
y	0.000	6.300	0.000
z	0.000	0.000	6.397

Polar
3z²-r²	12.795
x²-y²	-12.665
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	8.870	0.000	0.000
y	0.000	20.650	0.000
z	0.000	0.000	34.501

<r²> (average value of r²) Å²

<r²>	567.444
(<r²>)^1/2	23.821

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

	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 C12H8 (biphenylene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)