CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-70.238703
Energy at 298.15K	-70.247234
HF Energy	-70.238703
Nuclear repulsion energy	283.532855

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3417	3080	0.00
2	A_g	3395	3060	0.00
3	A_g	1853	1670	0.00
4	A_g	1628	1467	0.00
5	A_g	1548	1395	0.00
6	A_g	1290	1163	0.00
7	A_g	1219	1098	0.00
8	A_g	1069	963	0.00
9	A_g	829	748	0.00
10	A_g	422	380	0.00
11	A_u	1146	1033	0.00
12	A_u	1056	952	0.00
13	A_u	829	747	0.00
14	A_u	639	576	0.00
15	A_u	165	149	0.00
16	B_1g	1146	1033	0.00
17	B_1g	1041	938	0.00
18	B_1g	777	701	0.00
19	B_1g	507	457	0.00
20	B_1u	3415	3079	92.02
21	B_1u	3394	3059	49.95
22	B_1u	1784	1608	2.72
23	B_1u	1583	1427	69.48
24	B_1u	1365	1230	15.60
25	B_1u	1266	1141	14.03
26	B_1u	1127	1016	0.02
27	B_1u	1026	924	33.33
28	B_1u	672	606	3.87
29	B_2g	1111	1002	0.00
30	B_2g	897	809	0.00
31	B_2g	480	433	0.00
32	B_2g	360	324	0.00
33	B_2u	3408	3072	89.48
34	B_2u	3372	3039	3.89
35	B_2u	1802	1625	0.49
36	B_2u	1593	1436	13.46
37	B_2u	1407	1268	1.53
38	B_2u	1236	1114	8.79
39	B_2u	1150	1036	0.00
40	B_2u	782	705	1.51
41	B_2u	224	202	1.03
42	B_3g	3407	3071	0.00
43	B_3g	3371	3039	0.00
44	B_3g	1804	1627	0.00
45	B_3g	1598	1440	0.00
46	B_3g	1431	1290	0.00
47	B_3g	1194	1077	0.00
48	B_3g	1073	967	0.00
49	B_3g	648	584	0.00
50	B_3g	618	557	0.00
51	B_3u	1100	991	15.78
52	B_3u	879	793	234.23
53	B_3u	424	382	9.04
54	B_3u	120	108	6.50

Unscaled Zero Point Vibrational Energy (zpe) 37546.1 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 33844.0 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/CEP-31G

A	B	C
0.09230	0.02199	0.01776

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

Geometric Data calculated at HF/CEP-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.719	0.765
C2	0.719	-0.765
C3	-0.719	0.765
C4	-0.719	-0.765
C5	1.460	1.931
C6	0.700	3.151
C7	-0.700	3.151
C8	-1.460	1.931
C9	1.460	-1.931
C10	0.700	-3.151
C11	-0.700	-3.151
C12	-1.460	-1.931
H13	2.536	1.952
H14	1.224	4.093
H15	-1.224	4.093
H16	-2.536	1.952
H17	2.536	-1.952
H18	1.224	-4.093
H19	-1.224	-4.093
H20	-2.536	-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		1.5308	1.4373	2.0998	1.3815	2.3858	2.7756	2.4712	2.7964	3.9166	4.1655	3.4668	2.1701	3.3653	3.8528	3.4639	3.2690	4.8842	5.2320	4.2397
C2	1.5308		2.0998	1.4373	2.7964	3.9166	4.1655	3.4668	1.3815	2.3858	2.7756	2.4712	3.2690	4.8842	5.2320	4.2397	2.1701	3.3653	3.8528	3.4639
C3	1.4373	2.0998		1.5308	2.4712	2.7756	2.3858	1.3815	3.4668	4.1655	3.9166	2.7964	3.4639	3.8528	3.3653	2.1701	4.2397	5.2320	4.8842	3.2690
C4	2.0998	1.4373	1.5308		3.4668	4.1655	3.9166	2.7964	2.4712	2.7756	2.3858	1.3815	4.2397	5.2320	4.8842	3.2690	3.4639	3.8528	3.3653	2.1701
C5	1.3815	2.7964	2.4712	3.4668		1.4378	2.4812	2.9209	3.8617	5.1386	5.5221	4.8419	1.0753	2.1745	3.4467	3.9960	4.0291	6.0280	6.5946	5.5719
C6	2.3858	3.9166	2.7756	4.1655	1.4378		1.3999	2.4812	5.1386	6.3022	6.4558	5.5221	2.1925	1.0775	2.1421	3.4505	5.4234	7.2626	7.4948	6.0425
C7	2.7756	4.1655	2.3858	3.9166	2.4812	1.3999		1.4378	5.5221	6.4558	6.3022	5.1386	3.4505	2.1421	1.0775	2.1925	6.0425	7.4948	7.2626	5.4234
C8	2.4712	3.4668	1.3815	2.7964	2.9209	2.4812	1.4378		4.8419	5.5221	5.1386	3.8617	3.9960	3.4467	2.1745	1.0753	5.5719	6.5946	6.0280	4.0291
C9	2.7964	1.3815	3.4668	2.4712	3.8617	5.1386	5.5221	4.8419		1.4378	2.4812	2.9209	4.0291	6.0280	6.5946	5.5719	1.0753	2.1745	3.4467	3.9960
C10	3.9166	2.3858	4.1655	2.7756	5.1386	6.3022	6.4558	5.5221	1.4378		1.3999	2.4812	5.4234	7.2626	7.4948	6.0425	2.1925	1.0775	2.1421	3.4505
C11	4.1655	2.7756	3.9166	2.3858	5.5221	6.4558	6.3022	5.1386	2.4812	1.3999		1.4378	6.0425	7.4948	7.2626	5.4234	3.4505	2.1421	1.0775	2.1925
C12	3.4668	2.4712	2.7964	1.3815	4.8419	5.5221	5.1386	3.8617	2.9209	2.4812	1.4378		5.5719	6.5946	6.0280	4.0291	3.9960	3.4467	2.1745	1.0753
H13	2.1701	3.2690	3.4639	4.2397	1.0753	2.1925	3.4505	3.9960	4.0291	5.4234	6.0425	5.5719		2.5101	4.3263	5.0711	3.9044	6.1853	7.1186	6.4000
H14	3.3653	4.8842	3.8528	5.2320	2.1745	1.0775	2.1421	3.4467	6.0280	7.2626	7.4948	6.5946	2.5101		2.4483	4.3263	6.1853	8.1851	8.5434	7.1186
H15	3.8528	5.2320	3.3653	4.8842	3.4467	2.1421	1.0775	2.1745	6.5946	7.4948	7.2626	6.0280	4.3263	2.4483		2.5101	7.1186	8.5434	8.1851	6.1853
H16	3.4639	4.2397	2.1701	3.2690	3.9960	3.4505	2.1925	1.0753	5.5719	6.0425	5.4234	4.0291	5.0711	4.3263	2.5101		6.4000	7.1186	6.1853	3.9044
H17	3.2690	2.1701	4.2397	3.4639	4.0291	5.4234	6.0425	5.5719	1.0753	2.1925	3.4505	3.9960	3.9044	6.1853	7.1186	6.4000		2.5101	4.3263	5.0711
H18	4.8842	3.3653	5.2320	3.8528	6.0280	7.2626	7.4948	6.5946	2.1745	1.0775	2.1421	3.4467	6.1853	8.1851	8.5434	7.1186	2.5101		2.4483	4.3263
H19	5.2320	3.8528	4.8842	3.3653	6.5946	7.4948	7.2626	6.0280	3.4467	2.1421	1.0775	2.1745	7.1186	8.5434	8.1851	6.1853	4.3263	2.4483		2.5101
H20	4.2397	3.4639	3.2690	2.1701	5.5719	6.0425	5.4234	4.0291	3.9960	3.4505	2.1925	1.0753	6.4000	7.1186	6.1853	3.9044	5.0711	4.3263	2.5101

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	147.525
C1	C3	C4	90.000	C1	C3	C8	122.475
C1	C5	C6	115.594	C1	C5	H13	123.611
C2	C1	C3	90.000	C2	C1	C5	147.525
C2	C4	C3	90.000	C2	C4	C12	122.475
C2	C9	C10	115.594	C2	C9	H17	123.611
C3	C1	C5	122.475	C3	C4	C12	147.525
C3	C8	C7	115.594	C3	C8	H16	123.611
C4	C2	C9	122.475	C4	C3	C8	147.525
C4	C12	C11	115.594	C4	C12	H20	123.611
C5	C6	C7	121.932	C5	C6	H14	118.958
C6	C5	H13	120.795	C6	C7	C8	121.932
C6	C7	H15	119.110	C7	C6	H14	119.110
C7	C8	H16	120.795	C8	C7	H15	118.958
C9	C10	C11	121.932	C9	C10	H18	118.958
C10	C9	H17	120.795	C10	C11	C12	121.932
C10	C11	H19	119.110	C11	C10	H18	119.110
C11	C12	H20	120.795	C12	C11	H19	118.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.409
2	C	-0.409
3	C	-0.409
4	C	-0.409
5	C	0.182
6	C	-0.320
7	C	-0.320
8	C	0.182
9	C	0.182
10	C	-0.320
11	C	-0.320
12	C	0.182
13	H	0.292
14	H	0.255
15	H	0.255
16	H	0.292
17	H	0.292
18	H	0.255
19	H	0.255
20	H	0.292

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	-77.707	0.000	0.000
y	0.000	-60.894	0.000
z	0.000	0.000	-60.639

Traceless
	x	y	z
x	-16.941	0.000	0.000
y	0.000	8.279	0.000
z	0.000	0.000	8.662

Polar
3z²-r²	17.324
x²-y²	-16.813
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	6.676	0.000	0.000
y	0.000	18.794	0.000
z	0.000	0.000	28.318

<r²> (average value of r²) Å²

<r²>	433.557
(<r²>)^1/2	20.822

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/CEP-31G

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: HF/CEP-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)