CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-461.859799
Energy at 298.15K	-461.867264
HF Energy	-461.859799
Nuclear repulsion energy	584.981607

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	3108	0.00
2	A_g	3109	3092	0.00
3	A_g	1646	1638	0.00
4	A_g	1458	1450	0.00
5	A_g	1392	1384	0.00
6	A_g	1163	1157	0.00
7	A_g	1096	1090	0.00
8	A_g	984	978	0.00
9	A_g	756	752	0.00
10	A_g	388	386	0.00
11	A_u	939	934	0.00
12	A_u	862	858	0.00
13	A_u	781	777	0.00
14	A_u	566	563	0.00
15	A_u	145	144	0.00
16	B_1g	940	935	0.00
17	B_1g	849	845	0.00
18	B_1g	693	689	0.00
19	B_1g	449	447	0.00
20	B_1u	3123	3107	54.02
21	B_1u	3108	3091	14.60
22	B_1u	1569	1561	0.20
23	B_1u	1416	1409	24.36
24	B_1u	1286	1279	20.81
25	B_1u	1154	1148	5.80
26	B_1u	1015	1009	0.09
27	B_1u	960	955	22.33
28	B_1u	608	605	3.47
29	B_2g	898	893	0.00
30	B_2g	730	727	0.00
31	B_2g	437	435	0.00
32	B_2g	312	310	0.00
33	B_2u	3117	3101	66.42
34	B_2u	3098	3081	0.06
35	B_2u	1557	1549	1.53
36	B_2u	1431	1424	2.90
37	B_2u	1256	1249	3.08
38	B_2u	1113	1107	13.46
39	B_2u	1039	1034	0.45
40	B_2u	712	708	0.27
41	B_2u	208	207	0.77
42	B_3g	3116	3100	0.00
43	B_3g	3097	3081	0.00
44	B_3g	1580	1572	0.00
45	B_3g	1434	1426	0.00
46	B_3g	1276	1269	0.00
47	B_3g	1079	1073	0.00
48	B_3g	972	967	0.00
49	B_3g	597	594	0.00
50	B_3g	550	547	0.00
51	B_3u	893	888	7.46
52	B_3u	720	716	144.62
53	B_3u	369	367	2.80
54	B_3u	104	103	2.87

Unscaled Zero Point Vibrational Energy (zpe) 33636.6 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 33458.3 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/6-31+G**

A	B	C
0.09224	0.02203	0.01779

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.718	0.759
C2	0.718	-0.759
C3	-0.718	0.759
C4	-0.718	-0.759
C5	1.458	1.931
C6	0.702	3.147
C7	-0.702	3.147
C8	-1.458	1.931
C9	1.458	-1.931
C10	0.702	-3.147
C11	-0.702	-3.147
C12	-1.458	-1.931
H13	2.550	1.952
H14	1.234	4.102
H15	-1.234	4.102
H16	-2.550	1.952
H17	2.550	-1.952
H18	1.234	-4.102
H19	-1.234	-4.102
H20	-2.550	-1.952

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		1.5180	1.4365	2.0899	1.3854	2.3879	2.7781	2.4713	2.7894	3.9059	4.1559	3.4596	2.1861	3.3825	3.8711	3.4794	3.2717	4.8882	5.2382	4.2463
C2	1.5180		2.0899	1.4365	2.7894	3.9059	4.1559	3.4596	1.3854	2.3879	2.7781	2.4713	3.2717	4.8882	5.2382	4.2463	2.1861	3.3825	3.8711	3.4794
C3	1.4365	2.0899		1.5180	2.4713	2.7781	2.3879	1.3854	3.4596	4.1559	3.9059	2.7894	3.4794	3.8711	3.3825	2.1861	4.2463	5.2382	4.8882	3.2717
C4	2.0899	1.4365	1.5180		3.4596	4.1559	3.9059	2.7894	2.4713	2.7781	2.3879	1.3854	4.2463	5.2382	4.8882	3.2717	3.4794	3.8711	3.3825	2.1861
C5	1.3854	2.7894	2.4713	3.4596		1.4321	2.4784	2.9155	3.8611	5.1334	5.5175	4.8382	1.0929	2.1829	3.4582	4.0083	4.0329	6.0367	6.6057	5.5800
C6	2.3879	3.9059	2.7781	4.1559	1.4321		1.4034	2.4784	5.1334	6.2937	6.4482	5.5175	2.2015	1.0933	2.1583	3.4649	5.4232	7.2683	7.5027	6.0473
C7	2.7781	4.1559	2.3879	3.9059	2.4784	1.4034		1.4321	5.5175	6.4482	6.2937	5.1334	3.4649	2.1583	1.0933	2.2015	6.0473	7.5027	7.2683	5.4232
C8	2.4713	3.4596	1.3854	2.7894	2.9155	2.4784	1.4321		4.8382	5.5175	5.1334	3.8611	4.0083	3.4582	2.1829	1.0929	5.5800	6.6057	6.0367	4.0329
C9	2.7894	1.3854	3.4596	2.4713	3.8611	5.1334	5.5175	4.8382		1.4321	2.4784	2.9155	4.0329	6.0367	6.6057	5.5800	1.0929	2.1829	3.4582	4.0083
C10	3.9059	2.3879	4.1559	2.7781	5.1334	6.2937	6.4482	5.5175	1.4321		1.4034	2.4784	5.4232	7.2683	7.5027	6.0473	2.2015	1.0933	2.1583	3.4649
C11	4.1559	2.7781	3.9059	2.3879	5.5175	6.4482	6.2937	5.1334	2.4784	1.4034		1.4321	6.0473	7.5027	7.2683	5.4232	3.4649	2.1583	1.0933	2.2015
C12	3.4596	2.4713	2.7894	1.3854	4.8382	5.5175	5.1334	3.8611	2.9155	2.4784	1.4321		5.5800	6.6057	6.0367	4.0329	4.0083	3.4582	2.1829	1.0929
H13	2.1861	3.2717	3.4794	4.2463	1.0929	2.2015	3.4649	4.0083	4.0329	5.4232	6.0473	5.5800		2.5215	4.3525	5.1009	3.9030	6.1950	7.1390	6.4228
H14	3.3825	4.8882	3.8711	5.2382	2.1829	1.0933	2.1583	3.4582	6.0367	7.2683	7.5027	6.6057	2.5215		2.4675	4.3525	6.1950	8.2039	8.5670	7.1390
H15	3.8711	5.2382	3.3825	4.8882	3.4582	2.1583	1.0933	2.1829	6.6057	7.5027	7.2683	6.0367	4.3525	2.4675		2.5215	7.1390	8.5670	8.2039	6.1950
H16	3.4794	4.2463	2.1861	3.2717	4.0083	3.4649	2.2015	1.0929	5.5800	6.0473	5.4232	4.0329	5.1009	4.3525	2.5215		6.4228	7.1390	6.1950	3.9030
H17	3.2717	2.1861	4.2463	3.4794	4.0329	5.4232	6.0473	5.5800	1.0929	2.2015	3.4649	4.0083	3.9030	6.1950	7.1390	6.4228		2.5215	4.3525	5.1009
H18	4.8882	3.3825	5.2382	3.8711	6.0367	7.2683	7.5027	6.6057	2.1829	1.0933	2.1583	3.4582	6.1950	8.2039	8.5670	7.1390	2.5215		2.4675	4.3525
H19	5.2382	3.8711	4.8882	3.3825	6.6057	7.5027	7.2683	6.0367	3.4582	2.1583	1.0933	2.1829	7.1390	8.5670	8.2039	6.1950	4.3525	2.4675		2.5215
H20	4.2463	3.4794	3.2717	2.1861	5.5800	6.0473	5.4232	4.0329	4.0083	3.4649	2.2015	1.0929	6.4228	7.1390	6.1950	3.9030	5.1009	4.3525	2.5215

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	147.739
C1	C3	C4	90.000	C1	C3	C8	122.261
C1	C5	C6	115.873	C1	C5	H13	123.360
C2	C1	C3	90.000	C2	C1	C5	147.739
C2	C4	C3	90.000	C2	C4	C12	122.261
C2	C9	C10	115.873	C2	C9	H17	123.360
C3	C1	C5	122.261	C3	C4	C12	147.739
C3	C8	C7	115.873	C3	C8	H16	123.360
C4	C2	C9	122.261	C4	C3	C8	147.739
C4	C12	C11	115.873	C4	C12	H20	123.360
C5	C6	C7	121.865	C5	C6	H14	119.015
C6	C5	H13	120.767	C6	C7	C8	121.865
C6	C7	H15	119.120	C7	C6	H14	119.120
C7	C8	H16	120.767	C8	C7	H15	119.015
C9	C10	C11	121.865	C9	C10	H18	119.015
C10	C9	H17	120.767	C10	C11	C12	121.865
C10	C11	H19	119.120	C11	C10	H18	119.120
C11	C12	H20	120.767	C12	C11	H19	119.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	C	-0.094
4	C	-0.094
5	C	-0.131
6	C	-0.002
7	C	-0.002
8	C	-0.131
9	C	-0.131
10	C	-0.002
11	C	-0.002
12	C	-0.131
13	H	0.117
14	H	0.110
15	H	0.110
16	H	0.117
17	H	0.117
18	H	0.110
19	H	0.110
20	H	0.117

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	-76.047	0.000	0.000
y	0.000	-62.205	0.000
z	0.000	0.000	-62.416

Traceless
	x	y	z
x	-13.736	0.000	0.000
y	0.000	7.026	0.000
z	0.000	0.000	6.710

Polar
3z²-r²	13.419
x²-y²	-13.841
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	10.849	0.000	0.000
y	0.000	21.458	0.000
z	0.000	0.000	35.581

<r²> (average value of r²) Å²

<r²>	572.559
(<r²>)^1/2	23.928

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: BLYP/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)