CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-461.474368
Energy at 298.15K	-461.481898
HF Energy	-461.474368
Nuclear repulsion energy	586.314474

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	3119	0.00
2	A_g	3121	3103	0.00
3	A_g	1686	1676	0.00
4	A_g	1497	1488	0.00
5	A_g	1384	1376	0.00
6	A_g	1156	1150	0.00
7	A_g	1114	1107	0.00
8	A_g	994	988	0.00
9	A_g	761	757	0.00
10	A_g	391	389	0.00
11	A_u	949	943	0.00
12	A_u	876	871	0.00
13	A_u	814	809	0.00
14	A_u	572	568	0.00
15	A_u	142	141	0.00
16	B_1g	950	944	0.00
17	B_1g	852	847	0.00
18	B_1g	707	703	0.00
19	B_1g	450	447	0.00
20	B_1u	3136	3118	35.32
21	B_1u	3120	3102	11.20
22	B_1u	1596	1587	0.93
23	B_1u	1409	1401	27.32
24	B_1u	1327	1319	25.90
25	B_1u	1141	1135	4.74
26	B_1u	1014	1008	0.05
27	B_1u	982	976	17.42
28	B_1u	603	599	3.76
29	B_2g	903	898	0.00
30	B_2g	733	729	0.00
31	B_2g	432	430	0.00
32	B_2g	311	309	0.00
33	B_2u	3130	3112	43.75
34	B_2u	3109	3091	0.05
35	B_2u	1595	1585	2.20
36	B_2u	1431	1423	3.49
37	B_2u	1241	1234	5.04
38	B_2u	1113	1106	12.46
39	B_2u	1040	1034	0.77
40	B_2u	712	708	0.42
41	B_2u	208	207	0.73
42	B_3g	3129	3111	0.00
43	B_3g	3109	3091	0.00
44	B_3g	1606	1596	0.00
45	B_3g	1431	1423	0.00
46	B_3g	1250	1242	0.00
47	B_3g	1080	1073	0.00
48	B_3g	962	957	0.00
49	B_3g	590	586	0.00
50	B_3g	550	547	0.00
51	B_3u	899	894	5.90
52	B_3u	721	717	96.41
53	B_3u	363	361	2.24
54	B_3u	104	103	2.31

Unscaled Zero Point Vibrational Energy (zpe) 33814.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33618.8 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/cc-pVDZ

A	B	C
0.09250	0.02218	0.01789

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.717	0.755
C2	0.717	-0.755
C3	-0.717	0.755
C4	-0.717	-0.755
C5	1.455	1.925
C6	0.700	3.135
C7	-0.700	3.135
C8	-1.455	1.925
C9	1.455	-1.925
C10	0.700	-3.135
C11	-0.700	-3.135
C12	-1.455	-1.925
H13	2.554	1.946
H14	1.233	4.097
H15	-1.233	4.097
H16	-2.554	1.946
H17	2.554	-1.946
H18	1.233	-4.097
H19	-1.233	-4.097
H20	-2.554	-1.946

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		1.5109	1.4330	2.0824	1.3837	2.3798	2.7693	2.4669	2.7808	3.8906	4.1404	3.4502	2.1900	3.3815	3.8690	3.4810	3.2676	4.8801	5.2297	4.2425
C2	1.5109		2.0824	1.4330	2.7808	3.8906	4.1404	3.4502	1.3837	2.3798	2.7693	2.4669	3.2676	4.8801	5.2297	4.2425	2.1900	3.3815	3.8690	3.4810
C3	1.4330	2.0824		1.5109	2.4669	2.7693	2.3798	1.3837	3.4502	4.1404	3.8906	2.7808	3.4810	3.8690	3.3815	2.1900	4.2425	5.2297	4.8801	3.2676
C4	2.0824	1.4330	1.5109		3.4502	4.1404	3.8906	2.7808	2.4669	2.7693	2.3798	1.3837	4.2425	5.2297	4.8801	3.2676	3.4810	3.8690	3.3815	2.1900
C5	1.3837	2.7808	2.4669	3.4502		1.4262	2.4714	2.9105	3.8509	5.1167	5.5004	4.8270	1.0994	2.1831	3.4561	4.0098	4.0247	6.0267	6.5955	5.5739
C6	2.3798	3.8906	2.7693	4.1404	1.4262		1.3997	2.4714	5.1167	6.2703	6.4246	5.5004	2.2030	1.1000	2.1593	3.4647	5.4093	7.2520	7.4863	6.0342
C7	2.7693	4.1404	2.3798	3.8906	2.4714	1.3997		1.4262	5.5004	6.4246	6.2703	5.1167	3.4647	2.1593	1.1000	2.2030	6.0342	7.4863	7.2520	5.4093
C8	2.4669	3.4502	1.3837	2.7808	2.9105	2.4714	1.4262		4.8270	5.5004	5.1167	3.8509	4.0098	3.4561	2.1831	1.0994	5.5739	6.5955	6.0267	4.0247
C9	2.7808	1.3837	3.4502	2.4669	3.8509	5.1167	5.5004	4.8270		1.4262	2.4714	2.9105	4.0247	6.0267	6.5955	5.5739	1.0994	2.1831	3.4561	4.0098
C10	3.8906	2.3798	4.1404	2.7693	5.1167	6.2703	6.4246	5.5004	1.4262		1.3997	2.4714	5.4093	7.2520	7.4863	6.0342	2.2030	1.1000	2.1593	3.4647
C11	4.1404	2.7693	3.8906	2.3798	5.5004	6.4246	6.2703	5.1167	2.4714	1.3997		1.4262	6.0342	7.4863	7.2520	5.4093	3.4647	2.1593	1.1000	2.2030
C12	3.4502	2.4669	2.7808	1.3837	4.8270	5.5004	5.1167	3.8509	2.9105	2.4714	1.4262		5.5739	6.5955	6.0267	4.0247	4.0098	3.4561	2.1831	1.0994
H13	2.1900	3.2676	3.4810	4.2425	1.0994	2.2030	3.4647	4.0098	4.0247	5.4093	6.0342	5.5739		2.5243	4.3559	5.1089	3.8925	6.1862	7.1324	6.4229
H14	3.3815	4.8801	3.8690	5.2297	2.1831	1.1000	2.1593	3.4561	6.0267	7.2520	7.4863	6.5955	2.5243		2.4666	4.3559	6.1862	8.1944	8.5576	7.1324
H15	3.8690	5.2297	3.3815	4.8801	3.4561	2.1593	1.1000	2.1831	6.5955	7.4863	7.2520	6.0267	4.3559	2.4666		2.5243	7.1324	8.5576	8.1944	6.1862
H16	3.4810	4.2425	2.1900	3.2676	4.0098	3.4647	2.2030	1.0994	5.5739	6.0342	5.4093	4.0247	5.1089	4.3559	2.5243		6.4229	7.1324	6.1862	3.8925
H17	3.2676	2.1900	4.2425	3.4810	4.0247	5.4093	6.0342	5.5739	1.0994	2.2030	3.4647	4.0098	3.8925	6.1862	7.1324	6.4229		2.5243	4.3559	5.1089
H18	4.8801	3.3815	5.2297	3.8690	6.0267	7.2520	7.4863	6.5955	2.1831	1.1000	2.1593	3.4561	6.1862	8.1944	8.5576	7.1324	2.5243		2.4666	4.3559
H19	5.2297	3.8690	4.8801	3.3815	6.5955	7.4863	7.2520	6.0267	3.4561	2.1593	1.1000	2.1831	7.1324	8.5576	8.1944	6.1862	4.3559	2.4666		2.5243
H20	4.2425	3.4810	3.2676	2.1900	5.5739	6.0342	5.4093	4.0247	4.0098	3.4647	2.2030	1.0994	6.4229	7.1324	6.1862	3.8925	5.1089	4.3559	2.5243

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	147.731
C1	C3	C4	90.000	C1	C3	C8	122.269
C1	C5	C6	115.748	C1	C5	H13	123.355
C2	C1	C3	90.000	C2	C1	C5	147.731
C2	C4	C3	90.000	C2	C4	C12	122.269
C2	C9	C10	115.748	C2	C9	H17	123.355
C3	C1	C5	122.269	C3	C4	C12	147.731
C3	C8	C7	115.748	C3	C8	H16	123.355
C4	C2	C9	122.269	C4	C3	C8	147.731
C4	C12	C11	115.748	C4	C12	H20	123.355
C5	C6	C7	121.983	C5	C6	H14	119.010
C6	C5	H13	120.897	C6	C7	C8	121.983
C6	C7	H15	119.007	C7	C6	H14	119.007
C7	C8	H16	120.897	C8	C7	H15	119.010
C9	C10	C11	121.983	C9	C10	H18	119.010
C10	C9	H17	120.897	C10	C11	C12	121.983
C10	C11	H19	119.007	C11	C10	H18	119.007
C11	C12	H20	120.897	C12	C11	H19	119.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.145
2	C	0.145
3	C	0.145
4	C	0.145
5	C	-0.131
6	C	0.033
7	C	0.033
8	C	-0.131
9	C	-0.131
10	C	0.033
11	C	0.033
12	C	-0.131
13	H	-0.030
14	H	-0.016
15	H	-0.016
16	H	-0.030
17	H	-0.030
18	H	-0.016
19	H	-0.016
20	H	-0.030

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	-74.011	0.000	0.000
y	0.000	-60.755	0.000
z	0.000	0.000	-60.062

Traceless
	x	y	z
x	-13.603	0.000	0.000
y	0.000	6.282	0.000
z	0.000	0.000	7.321

Polar
3z²-r²	14.642
x²-y²	-13.257
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	6.576	0.000	0.000
y	0.000	19.976	0.000
z	0.000	0.000	33.597

<r²> (average value of r²) Å²

<r²>	568.524
(<r²>)^1/2	23.844

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)