CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-456.372807
Energy at 298.15K	-456.379961
HF Energy	-456.372807
Nuclear repulsion energy	583.130905

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3473	3100	0.00
2	A_g	3460	3087	0.00
3	A_g	1825	1629	0.00
4	A_g	1576	1406	0.00
5	A_g	1517	1354	0.00
6	A_g	1253	1118	0.00
7	A_g	1178	1051	0.00
8	A_g	1059	945	0.00
9	A_g	806	720	0.00
10	A_g	412	368	0.00
11	A_u	1042	930	0.00
12	A_u	939	838	0.00
13	A_u	830	741	0.00
14	A_u	606	540	0.00
15	A_u	155	138	0.00
16	B_1g	1042	930	0.00
17	B_1g	930	830	0.00
18	B_1g	743	663	0.00
19	B_1g	468	418	0.00
20	B_1u	3473	3099	18.93
21	B_1u	3460	3087	0.24
22	B_1u	1737	1550	0.03
23	B_1u	1551	1384	53.23
24	B_1u	1317	1176	18.64
25	B_1u	1240	1107	17.23
26	B_1u	1105	986	1.34
27	B_1u	1034	922	2.46
28	B_1u	646	577	3.66
29	B_2g	987	881	0.00
30	B_2g	801	715	0.00
31	B_2g	438	391	0.00
32	B_2g	332	296	0.00
33	B_2u	3467	3094	22.22
34	B_2u	3447	3076	0.59
35	B_2u	1731	1545	0.05
36	B_2u	1575	1405	16.77
37	B_2u	1369	1221	0.78
38	B_2u	1202	1073	5.11
39	B_2u	1120	999	5.01
40	B_2u	765	683	0.02
41	B_2u	220	197	0.19
42	B_3g	3467	3094	0.00
43	B_3g	3446	3075	0.00
44	B_3g	1735	1548	0.00
45	B_3g	1574	1405	0.00
46	B_3g	1379	1231	0.00
47	B_3g	1169	1043	0.00
48	B_3g	1038	927	0.00
49	B_3g	633	565	0.00
50	B_3g	599	535	0.00
51	B_3u	982	876	4.34
52	B_3u	787	702	52.54
53	B_3u	391	349	0.97
54	B_3u	108	97	1.14

Unscaled Zero Point Vibrational Energy (zpe) 36817.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 32856.2 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 B3LYP/STO-3G

A	B	C
0.09175	0.02188	0.01766

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.722	0.767
C2	0.722	-0.767
C3	-0.722	0.767
C4	-0.722	-0.767
C5	1.462	1.938
C6	0.700	3.156
C7	-0.700	3.156
C8	-1.462	1.938
C9	1.462	-1.938
C10	0.700	-3.156
C11	-0.700	-3.156
C12	-1.462	-1.938
H13	2.560	1.964
H14	1.236	4.116
H15	-1.236	4.116
H16	-2.560	1.964
H17	2.560	-1.964
H18	1.236	-4.116
H19	-1.236	-4.116
H20	-2.560	-1.964

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		1.5340	1.4438	2.1066	1.3856	2.3894	2.7805	2.4783	2.8048	3.9233	4.1731	3.4769	2.1933	3.3879	3.8789	3.4932	3.2916	4.9097	5.2605	4.2693
C2	1.5340		2.1066	1.4438	2.8048	3.9233	4.1731	3.4769	1.3856	2.3894	2.7805	2.4783	3.2916	4.9097	5.2605	4.2693	2.1933	3.3879	3.8789	3.4932
C3	1.4438	2.1066		1.5340	2.4783	2.7805	2.3894	1.3856	3.4769	4.1731	3.9233	2.8048	3.4932	3.8789	3.3879	2.1933	4.2693	5.2605	4.9097	3.2916
C4	2.1066	1.4438	1.5340		3.4769	4.1731	3.9233	2.8048	2.4783	2.7805	2.3894	1.3856	4.2693	5.2605	4.9097	3.2916	3.4932	3.8789	3.3879	2.1933
C5	1.3856	2.8048	2.4783	3.4769		1.4365	2.4817	2.9241	3.8768	5.1513	5.5345	4.8559	1.0982	2.1891	3.4667	4.0220	4.0536	6.0583	6.6280	5.6038
C6	2.3894	3.9233	2.7805	4.1731	1.4365		1.4006	2.4817	5.1513	6.3125	6.4660	5.5345	2.2092	1.0987	2.1607	3.4715	5.4472	7.2917	7.5253	6.0698
C7	2.7805	4.1731	2.3894	3.9233	2.4817	1.4006		1.4365	5.5345	6.4660	6.3125	5.1513	3.4715	2.1607	1.0987	2.2092	6.0698	7.5253	7.2917	5.4472
C8	2.4783	3.4769	1.3856	2.8048	2.9241	2.4817	1.4365		4.8559	5.5345	5.1513	3.8768	4.0220	3.4667	2.1891	1.0982	5.6038	6.6280	6.0583	4.0536
C9	2.8048	1.3856	3.4769	2.4783	3.8768	5.1513	5.5345	4.8559		1.4365	2.4817	2.9241	4.0536	6.0583	6.6280	5.6038	1.0982	2.1891	3.4667	4.0220
C10	3.9233	2.3894	4.1731	2.7805	5.1513	6.3125	6.4660	5.5345	1.4365		1.4006	2.4817	5.4472	7.2917	7.5253	6.0698	2.2092	1.0987	2.1607	3.4715
C11	4.1731	2.7805	3.9233	2.3894	5.5345	6.4660	6.3125	5.1513	2.4817	1.4006		1.4365	6.0698	7.5253	7.2917	5.4472	3.4715	2.1607	1.0987	2.2092
C12	3.4769	2.4783	2.8048	1.3856	4.8559	5.5345	5.1513	3.8768	2.9241	2.4817	1.4365		5.6038	6.6280	6.0583	4.0536	4.0220	3.4667	2.1891	1.0982
H13	2.1933	3.2916	3.4932	4.2693	1.0982	2.2092	3.4715	4.0220	4.0536	5.4472	6.0698	5.6038		2.5268	4.3632	5.1198	3.9274	6.2220	7.1670	6.4527
H14	3.3879	4.9097	3.8789	5.2605	2.1891	1.0987	2.1607	3.4667	6.0583	7.2917	7.5253	6.6280	2.5268		2.4713	4.3632	6.2220	8.2315	8.5944	7.1670
H15	3.8789	5.2605	3.3879	4.9097	3.4667	2.1607	1.0987	2.1891	6.6280	7.5253	7.2917	6.0583	4.3632	2.4713		2.5268	7.1670	8.5944	8.2315	6.2220
H16	3.4932	4.2693	2.1933	3.2916	4.0220	3.4715	2.2092	1.0982	5.6038	6.0698	5.4472	4.0536	5.1198	4.3632	2.5268		6.4527	7.1670	6.2220	3.9274
H17	3.2916	2.1933	4.2693	3.4932	4.0536	5.4472	6.0698	5.6038	1.0982	2.2092	3.4715	4.0220	3.9274	6.2220	7.1670	6.4527		2.5268	4.3632	5.1198
H18	4.9097	3.3879	5.2605	3.8789	6.0583	7.2917	7.5253	6.6280	2.1891	1.0987	2.1607	3.4667	6.2220	8.2315	8.5944	7.1670	2.5268		2.4713	4.3632
H19	5.2605	3.8789	4.9097	3.3879	6.6280	7.5253	7.2917	6.0583	3.4667	2.1607	1.0987	2.1891	7.1670	8.5944	8.2315	6.2220	4.3632	2.4713		2.5268
H20	4.2693	3.4932	3.2916	2.1933	5.6038	6.0698	5.4472	4.0536	4.0220	3.4715	2.2092	1.0982	6.4527	7.1670	6.2220	3.9274	5.1198	4.3632	2.5268

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	147.713
C1	C3	C4	90.000	C1	C3	C8	122.287
C1	C5	C6	115.688	C1	C5	H13	123.607
C2	C1	C3	90.000	C2	C1	C5	147.713
C2	C4	C3	90.000	C2	C4	C12	122.287
C2	C9	C10	115.688	C2	C9	H17	123.607
C3	C1	C5	122.287	C3	C4	C12	147.713
C3	C8	C7	115.688	C3	C8	H16	123.607
C4	C2	C9	122.287	C4	C3	C8	147.713
C4	C12	C11	115.688	C4	C12	H20	123.607
C5	C6	C7	122.025	C5	C6	H14	118.814
C6	C5	H13	120.705	C6	C7	C8	122.025
C6	C7	H15	119.161	C7	C6	H14	119.161
C7	C8	H16	120.705	C8	C7	H15	118.814
C9	C10	C11	122.025	C9	C10	H18	118.814
C10	C9	H17	120.705	C10	C11	C12	122.025
C10	C11	H19	119.161	C11	C10	H18	119.161
C11	C12	H20	120.705	C12	C11	H19	118.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	C	-0.001
3	C	-0.001
4	C	-0.001
5	C	-0.088
6	C	-0.075
7	C	-0.075
8	C	-0.088
9	C	-0.088
10	C	-0.075
11	C	-0.075
12	C	-0.088
13	H	0.085
14	H	0.080
15	H	0.080
16	H	0.085
17	H	0.085
18	H	0.080
19	H	0.080
20	H	0.085

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	-66.841	0.000	0.000
y	0.000	-58.080	0.000
z	0.000	0.000	-56.992

Traceless
	x	y	z
x	-9.305	0.000	0.000
y	0.000	3.837	0.000
z	0.000	0.000	5.469

Polar
3z²-r²	10.937
x²-y²	-8.761
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	1.928	0.000	0.000
y	0.000	12.858	0.000
z	0.000	0.000	22.362

<r²> (average value of r²) Å²

<r²>	572.334
(<r²>)^1/2	23.924

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)