CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-458.890311
Energy at 298.15K	-458.897834
HF Energy	-458.890311
Nuclear repulsion energy	584.828672

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3125	0.00
2	A_g	3136	3107	0.00
3	A_g	1664	1649	0.00
4	A_g	1460	1446	0.00
5	A_g	1399	1386	0.00
6	A_g	1202	1191	0.00
7	A_g	1072	1063	0.00
8	A_g	991	982	0.00
9	A_g	761	754	0.00
10	A_g	387	384	0.00
11	A_u	964	955	0.00
12	A_u	871	863	0.00
13	A_u	766	759	0.00
14	A_u	576	571	0.00
15	A_u	146	145	0.00
16	B_1g	964	955	0.00
17	B_1g	860	852	0.00
18	B_1g	715	708	0.00
19	B_1g	446	442	0.00
20	B_1u	3153	3124	24.09
21	B_1u	3135	3107	16.64
22	B_1u	1573	1558	3.60
23	B_1u	1416	1403	33.85
24	B_1u	1287	1275	13.13
25	B_1u	1196	1185	4.78
26	B_1u	1014	1005	0.40
27	B_1u	965	957	12.40
28	B_1u	627	621	3.66
29	B_2g	914	906	0.00
30	B_2g	737	730	0.00
31	B_2g	408	404	0.00
32	B_2g	308	305	0.00
33	B_2u	3148	3119	28.36
34	B_2u	3122	3093	0.72
35	B_2u	1559	1545	1.06
36	B_2u	1451	1437	12.05
37	B_2u	1277	1265	1.29
38	B_2u	1128	1118	10.09
39	B_2u	1057	1047	0.99
40	B_2u	720	713	0.21
41	B_2u	201	200	1.06
42	B_3g	3147	3119	0.00
43	B_3g	3122	3093	0.00
44	B_3g	1600	1585	0.00
45	B_3g	1453	1440	0.00
46	B_3g	1309	1298	0.00
47	B_3g	1098	1088	0.00
48	B_3g	1005	995	0.00
49	B_3g	613	607	0.00
50	B_3g	556	550	0.00
51	B_3u	909	901	9.34
52	B_3u	726	720	161.29
53	B_3u	370	366	3.89
54	B_3u	97	96	4.15

Unscaled Zero Point Vibrational Energy (zpe) 33965.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33656.7 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 PBEPBE/3-21G

A	B	C
0.09231	0.02199	0.01776

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.722	0.766
C2	0.722	-0.766
C3	-0.722	0.766
C4	-0.722	-0.766
C5	1.456	1.934
C6	0.700	3.148
C7	-0.700	3.148
C8	-1.456	1.934
C9	1.456	-1.934
C10	0.700	-3.148
C11	-0.700	-3.148
C12	-1.456	-1.934
H13	2.548	1.955
H14	1.232	4.102
H15	-1.232	4.102
H16	-2.548	1.955
H17	2.548	-1.955
H18	1.232	-4.102
H19	-1.232	-4.102
H20	-2.548	-1.955

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		1.5323	1.4436	2.1052	1.3795	2.3818	2.7736	2.4715	2.7980	3.9140	4.1640	3.4690	2.1793	3.3750	3.8664	3.4794	3.2773	4.8951	5.2460	4.2541
C2	1.5323		2.1052	1.4436	2.7980	3.9140	4.1640	3.4690	1.3795	2.3818	2.7736	2.4715	3.2773	4.8951	5.2460	4.2541	2.1793	3.3750	3.8664	3.4794
C3	1.4436	2.1052		1.5323	2.4715	2.7736	2.3818	1.3795	3.4690	4.1640	3.9140	2.7980	3.4794	3.8664	3.3750	2.1793	4.2541	5.2460	4.8951	3.2773
C4	2.1052	1.4436	1.5323		3.4690	4.1640	3.9140	2.7980	2.4715	2.7736	2.3818	1.3795	4.2541	5.2460	4.8951	3.2773	3.4794	3.8664	3.3750	2.1793
C5	1.3795	2.7980	2.4715	3.4690		1.4307	2.4744	2.9130	3.8674	5.1376	5.5200	4.8417	1.0918	2.1802	3.4544	4.0046	4.0392	6.0402	6.6078	5.5821
C6	2.3818	3.9140	2.7736	4.1640	1.4307		1.3992	2.4744	5.1376	6.2956	6.4492	5.5200	2.1998	1.0931	2.1549	3.4597	5.4275	7.2697	7.5031	6.0488
C7	2.7736	4.1640	2.3818	3.9140	2.4744	1.3992		1.4307	5.5200	6.4492	6.2956	5.1376	3.4597	2.1549	1.0931	2.1998	6.0488	7.5031	7.2697	5.4275
C8	2.4715	3.4690	1.3795	2.7980	2.9130	2.4744	1.4307		4.8417	5.5200	5.1376	3.8674	4.0046	3.4544	2.1802	1.0918	5.5821	6.6078	6.0402	4.0392
C9	2.7980	1.3795	3.4690	2.4715	3.8674	5.1376	5.5200	4.8417		1.4307	2.4744	2.9130	4.0392	6.0402	6.6078	5.5821	1.0918	2.1802	3.4544	4.0046
C10	3.9140	2.3818	4.1640	2.7736	5.1376	6.2956	6.4492	5.5200	1.4307		1.3992	2.4744	5.4275	7.2697	7.5031	6.0488	2.1998	1.0931	2.1549	3.4597
C11	4.1640	2.7736	3.9140	2.3818	5.5200	6.4492	6.2956	5.1376	2.4744	1.3992		1.4307	6.0488	7.5031	7.2697	5.4275	3.4597	2.1549	1.0931	2.1998
C12	3.4690	2.4715	2.7980	1.3795	4.8417	5.5200	5.1376	3.8674	2.9130	2.4744	1.4307		5.5821	6.6078	6.0402	4.0392	4.0046	3.4544	2.1802	1.0918
H13	2.1793	3.2773	3.4794	4.2541	1.0918	2.1998	3.4597	4.0046	4.0392	5.4275	6.0488	5.5821		2.5182	4.3476	5.0962	3.9104	6.1988	7.1404	6.4236
H14	3.3750	4.8951	3.8664	5.2460	2.1802	1.0931	2.1549	3.4544	6.0402	7.2697	7.5031	6.6078	2.5182		2.4647	4.3476	6.1988	8.2046	8.5668	7.1404
H15	3.8664	5.2460	3.3750	4.8951	3.4544	2.1549	1.0931	2.1802	6.6078	7.5031	7.2697	6.0402	4.3476	2.4647		2.5182	7.1404	8.5668	8.2046	6.1988
H16	3.4794	4.2541	2.1793	3.2773	4.0046	3.4597	2.1998	1.0918	5.5821	6.0488	5.4275	4.0392	5.0962	4.3476	2.5182		6.4236	7.1404	6.1988	3.9104
H17	3.2773	2.1793	4.2541	3.4794	4.0392	5.4275	6.0488	5.5821	1.0918	2.1998	3.4597	4.0046	3.9104	6.1988	7.1404	6.4236		2.5182	4.3476	5.0962
H18	4.8951	3.3750	5.2460	3.8664	6.0402	7.2697	7.5031	6.6078	2.1802	1.0931	2.1549	3.4544	6.1988	8.2046	8.5668	7.1404	2.5182		2.4647	4.3476
H19	5.2460	3.8664	4.8951	3.3750	6.6078	7.5031	7.2697	6.0402	3.4544	2.1549	1.0931	2.1802	7.1404	8.5668	8.2046	6.1988	4.3476	2.4647		2.5182
H20	4.2541	3.4794	3.2773	2.1793	5.5821	6.0488	5.4275	4.0392	4.0046	3.4597	2.1998	1.0918	6.4236	7.1404	6.1988	3.9104	5.0962	4.3476	2.5182

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	147.820
C1	C3	C4	90.000	C1	C3	C8	122.180
C1	C5	C6	115.881	C1	C5	H13	123.309
C2	C1	C3	90.000	C2	C1	C5	147.820
C2	C4	C3	90.000	C2	C4	C12	122.180
C2	C9	C10	115.881	C2	C9	H17	123.309
C3	C1	C5	122.180	C3	C4	C12	147.820
C3	C8	C7	115.881	C3	C8	H16	123.309
C4	C2	C9	122.180	C4	C3	C8	147.820
C4	C12	C11	115.881	C4	C12	H20	123.309
C5	C6	C7	121.940	C5	C6	H14	118.893
C6	C5	H13	120.811	C6	C7	C8	121.940
C6	C7	H15	119.167	C7	C6	H14	119.167
C7	C8	H16	120.811	C8	C7	H15	118.893
C9	C10	C11	121.940	C9	C10	H18	118.893
C10	C9	H17	120.811	C10	C11	C12	121.940
C10	C11	H19	119.167	C11	C10	H18	119.167
C11	C12	H20	120.811	C12	C11	H19	118.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.062
2	C	0.062
3	C	0.062
4	C	0.062
5	C	-0.274
6	C	-0.189
7	C	-0.189
8	C	-0.274
9	C	-0.274
10	C	-0.189
11	C	-0.189
12	C	-0.274
13	H	0.199
14	H	0.202
15	H	0.202
16	H	0.199
17	H	0.199
18	H	0.202
19	H	0.202
20	H	0.199

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	-76.398	0.000	0.000
y	0.000	-59.122	0.000
z	0.000	0.000	-57.087

Traceless
	x	y	z
x	-18.294	0.000	0.000
y	0.000	7.621	0.000
z	0.000	0.000	10.673

Polar
3z²-r²	21.345
x²-y²	-17.276
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	4.352	0.000	0.000
y	0.000	18.128	0.000
z	0.000	0.000	30.640

<r²> (average value of r²) Å²

<r²>	571.550
(<r²>)^1/2	23.907

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)