CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-459.318505
Energy at 298.15K	-459.326503
HF Energy	-459.318505
Nuclear repulsion energy	589.748352

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3262	0.00
2	A_g	3244	3244	0.00
3	A_g	1739	1739	0.00
4	A_g	1513	1513	0.00
5	A_g	1460	1460	0.00
6	A_g	1250	1250	0.00
7	A_g	1115	1115	0.00
8	A_g	1022	1022	0.00
9	A_g	795	795	0.00
10	A_g	402	402	0.00
11	A_u	1044	1044	0.00
12	A_u	939	939	0.00
13	A_u	825	825	0.00
14	A_u	610	610	0.00
15	A_u	154	154	0.00
16	B_1g	1043	1043	0.00
17	B_1g	922	922	0.00
18	B_1g	760	760	0.00
19	B_1g	473	473	0.00
20	B_1u	3261	3261	17.28
21	B_1u	3243	3243	14.16
22	B_1u	1660	1660	0.73
23	B_1u	1482	1482	51.64
24	B_1u	1308	1308	11.19
25	B_1u	1232	1232	11.35
26	B_1u	1059	1059	0.19
27	B_1u	991	991	18.87
28	B_1u	658	658	3.77
29	B_2g	987	987	0.00
30	B_2g	788	788	0.00
31	B_2g	427	427	0.00
32	B_2g	326	326	0.00
33	B_2u	3256	3256	18.53
34	B_2u	3229	3229	0.76
35	B_2u	1661	1661	0.94
36	B_2u	1515	1515	16.20
37	B_2u	1327	1327	0.98
38	B_2u	1172	1172	9.55
39	B_2u	1102	1102	0.40
40	B_2u	751	751	0.39
41	B_2u	207	207	1.09
42	B_3g	3255	3255	0.00
43	B_3g	3229	3229	0.00
44	B_3g	1691	1691	0.00
45	B_3g	1519	1519	0.00
46	B_3g	1363	1363	0.00
47	B_3g	1138	1138	0.00
48	B_3g	1053	1053	0.00
49	B_3g	643	643	0.00
50	B_3g	578	578	0.00
51	B_3u	980	980	9.69
52	B_3u	773	773	182.92
53	B_3u	395	395	5.58
54	B_3u	104	104	4.78

Unscaled Zero Point Vibrational Energy (zpe) 35467.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 35467.0 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 wB97X-D/3-21G

A	B	C
0.09414	0.02232	0.01804

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.714	0.764
C2	0.714	-0.764
C3	-0.714	0.764
C4	-0.714	-0.764
C5	1.443	1.918
C6	0.692	3.125
C7	-0.692	3.125
C8	-1.443	1.918
C9	1.443	-1.918
C10	0.692	-3.125
C11	-0.692	-3.125
C12	-1.443	-1.918
H13	2.525	1.937
H14	1.221	4.070
H15	-1.221	4.070
H16	-2.525	1.937
H17	2.525	-1.937
H18	1.221	-4.070
H19	-1.221	-4.070
H20	-2.525	-1.937

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		1.5287	1.4271	2.0913	1.3649	2.3605	2.7474	2.4456	2.7799	3.8892	4.1355	3.4417	2.1578	3.3448	3.8306	3.4441	3.2526	4.8614	5.2076	4.2172
C2	1.5287		2.0913	1.4271	2.7799	3.8892	4.1355	3.4417	1.3649	2.3605	2.7474	2.4456	3.2526	4.8614	5.2076	4.2172	2.1578	3.3448	3.8306	3.4441
C3	1.4271	2.0913		1.5287	2.4456	2.7474	2.3605	1.3649	3.4417	4.1355	3.8892	2.7799	3.4441	3.8306	3.3448	2.1578	4.2172	5.2076	4.8614	3.2526
C4	2.0913	1.4271	1.5287		3.4417	4.1355	3.8892	2.7799	2.4456	2.7474	2.3605	1.3649	4.2172	5.2076	4.8614	3.2526	3.4441	3.8306	3.3448	2.1578
C5	1.3649	2.7799	2.4456	3.4417		1.4209	2.4525	2.8855	3.8363	5.0984	5.4763	4.8003	1.0822	2.1637	3.4248	3.9676	4.0043	5.9927	6.5544	5.5322
C6	2.3605	3.8892	2.7474	4.1355	1.4209		1.3848	2.4525	5.0984	6.2495	6.4011	5.4763	2.1835	1.0835	2.1346	3.4293	5.3834	7.2146	7.4453	5.9978
C7	2.7474	4.1355	2.3605	3.8892	2.4525	1.3848		1.4209	5.4763	6.4011	6.2495	5.0984	3.4293	2.1346	1.0835	2.1835	5.9978	7.4453	7.2146	5.3834
C8	2.4456	3.4417	1.3649	2.7799	2.8855	2.4525	1.4209		4.8003	5.4763	5.0984	3.8363	3.9676	3.4248	2.1637	1.0822	5.5322	6.5544	5.9927	4.0043
C9	2.7799	1.3649	3.4417	2.4456	3.8363	5.0984	5.4763	4.8003		1.4209	2.4525	2.8855	4.0043	5.9927	6.5544	5.5322	1.0822	2.1637	3.4248	3.9676
C10	3.8892	2.3605	4.1355	2.7474	5.0984	6.2495	6.4011	5.4763	1.4209		1.3848	2.4525	5.3834	7.2146	7.4453	5.9978	2.1835	1.0835	2.1346	3.4293
C11	4.1355	2.7474	3.8892	2.3605	5.4763	6.4011	6.2495	5.0984	2.4525	1.3848		1.4209	5.9978	7.4453	7.2146	5.3834	3.4293	2.1346	1.0835	2.1835
C12	3.4417	2.4456	2.7799	1.3649	4.8003	5.4763	5.0984	3.8363	2.8855	2.4525	1.4209		5.5322	6.5544	5.9927	4.0043	3.9676	3.4248	2.1637	1.0822
H13	2.1578	3.2526	3.4441	4.2172	1.0822	2.1835	3.4293	3.9676	4.0043	5.3834	5.9978	5.5322		2.4999	4.3108	5.0495	3.8745	6.1474	7.0799	6.3647
H14	3.3448	4.8614	3.8306	5.2076	2.1637	1.0835	2.1346	3.4248	5.9927	7.2146	7.4453	6.5544	2.4999		2.4425	4.3108	6.1474	8.1409	8.4994	7.0799
H15	3.8306	5.2076	3.3448	4.8614	3.4248	2.1346	1.0835	2.1637	6.5544	7.4453	7.2146	5.9927	4.3108	2.4425		2.4999	7.0799	8.4994	8.1409	6.1474
H16	3.4441	4.2172	2.1578	3.2526	3.9676	3.4293	2.1835	1.0822	5.5322	5.9978	5.3834	4.0043	5.0495	4.3108	2.4999		6.3647	7.0799	6.1474	3.8745
H17	3.2526	2.1578	4.2172	3.4441	4.0043	5.3834	5.9978	5.5322	1.0822	2.1835	3.4293	3.9676	3.8745	6.1474	7.0799	6.3647		2.4999	4.3108	5.0495
H18	4.8614	3.3448	5.2076	3.8306	5.9927	7.2146	7.4453	6.5544	2.1637	1.0835	2.1346	3.4248	6.1474	8.1409	8.4994	7.0799	2.4999		2.4425	4.3108
H19	5.2076	3.8306	4.8614	3.3448	6.5544	7.4453	7.2146	5.9927	3.4248	2.1346	1.0835	2.1637	7.0799	8.4994	8.1409	6.1474	4.3108	2.4425		2.4999
H20	4.2172	3.4441	3.2526	2.1578	5.5322	5.9978	5.3834	4.0043	3.9676	3.4293	2.1835	1.0822	6.3647	7.0799	6.1474	3.8745	5.0495	4.3108	2.4999

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	147.706
C1	C3	C4	90.000	C1	C3	C8	122.294
C1	C5	C6	115.830	C1	C5	H13	123.305
C2	C1	C3	90.000	C2	C1	C5	147.706
C2	C4	C3	90.000	C2	C4	C12	122.294
C2	C9	C10	115.830	C2	C9	H17	123.305
C3	C1	C5	122.294	C3	C4	C12	147.706
C3	C8	C7	115.830	C3	C8	H16	123.305
C4	C2	C9	122.294	C4	C3	C8	147.706
C4	C12	C11	115.830	C4	C12	H20	123.305
C5	C6	C7	121.876	C5	C6	H14	118.909
C6	C5	H13	120.865	C6	C7	C8	121.876
C6	C7	H15	119.215	C7	C6	H14	119.215
C7	C8	H16	120.865	C8	C7	H15	118.909
C9	C10	C11	121.876	C9	C10	H18	118.909
C10	C9	H17	120.865	C10	C11	C12	121.876
C10	C11	H19	119.215	C11	C10	H18	119.215
C11	C12	H20	120.865	C12	C11	H19	118.909

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.048
2	C	0.048
3	C	0.048
4	C	0.048
5	C	-0.286
6	C	-0.210
7	C	-0.210
8	C	-0.286
9	C	-0.286
10	C	-0.210
11	C	-0.210
12	C	-0.286
13	H	0.225
14	H	0.223
15	H	0.223
16	H	0.225
17	H	0.225
18	H	0.223
19	H	0.223
20	H	0.225

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	-76.387	0.000	0.000
y	0.000	-58.558	0.000
z	0.000	0.000	-56.855

Traceless
	x	y	z
x	-18.680	0.000	0.000
y	0.000	8.063	0.000
z	0.000	0.000	10.617

Polar
3z²-r²	21.234
x²-y²	-17.829
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	4.197	0.000	0.000
y	0.000	17.488	0.000
z	0.000	0.000	27.548

<r²> (average value of r²) Å²

<r²>	563.026
(<r²>)^1/2	23.728

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/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: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)