CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-459.171539
Energy at 298.15K	-459.180024
HF Energy	-459.171539
Nuclear repulsion energy	595.509286

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3351	3037	0.00
2	A_g	3333	3021	0.00
3	A_g	1832	1660	0.00
4	A_g	1594	1444	0.00
5	A_g	1538	1394	0.00
6	A_g	1269	1150	0.00
7	A_g	1187	1076	0.00
8	A_g	1053	955	0.00
9	A_g	834	756	0.00
10	A_g	425	385	0.00
11	A_u	1099	996	0.00
12	A_u	1004	910	0.00
13	A_u	892	808	0.00
14	A_u	641	581	0.00
15	A_u	162	147	0.00
16	B_1g	1099	996	0.00
17	B_1g	991	898	0.00
18	B_1g	784	711	0.00
19	B_1g	510	462	0.00
20	B_1u	3350	3036	45.51
21	B_1u	3332	3021	19.75
22	B_1u	1779	1612	1.08
23	B_1u	1583	1435	59.05
24	B_1u	1327	1203	12.26
25	B_1u	1197	1085	39.28
26	B_1u	1125	1019	1.13
27	B_1u	988	896	81.62
28	B_1u	672	609	3.01
29	B_2g	1053	954	0.00
30	B_2g	844	765	0.00
31	B_2g	470	426	0.00
32	B_2g	353	320	0.00
33	B_2u	3345	3032	52.35
34	B_2u	3318	3007	0.86
35	B_2u	1790	1622	1.35
36	B_2u	1594	1445	10.62
37	B_2u	1399	1268	1.22
38	B_2u	1226	1111	11.08
39	B_2u	1147	1040	0.07
40	B_2u	788	715	0.73
41	B_2u	230	208	0.63
42	B_3g	3344	3031	0.00
43	B_3g	3317	3007	0.00
44	B_3g	1792	1625	0.00
45	B_3g	1598	1449	0.00
46	B_3g	1424	1290	0.00
47	B_3g	1179	1068	0.00
48	B_3g	1080	979	0.00
49	B_3g	657	595	0.00
50	B_3g	613	556	0.00
51	B_3u	1045	947	9.82
52	B_3u	830	752	166.75
53	B_3u	416	377	4.10
54	B_3u	116	106	3.76

Unscaled Zero Point Vibrational Energy (zpe) 36957.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33498.1 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/Def2TZVPP

A	B	C
0.09589	0.02279	0.01841

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.705	0.752
C2	0.705	-0.752
C3	-0.705	0.752
C4	-0.705	-0.752
C5	1.431	1.894
C6	0.684	3.094
C7	-0.684	3.094
C8	-1.431	1.894
C9	1.431	-1.894
C10	0.684	-3.094
C11	-0.684	-3.094
C12	-1.431	-1.894
H13	2.503	1.914
H14	1.206	4.031
H15	-1.206	4.031
H16	-2.503	1.914
H17	2.503	-1.914
H18	1.206	-4.031
H19	-1.206	-4.031
H20	-2.503	-1.914

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		1.5048	1.4095	2.0618	1.3524	2.3414	2.7223	2.4211	2.7437	3.8462	4.0892	3.4001	2.1406	3.3171	3.7951	3.4114	3.2160	4.8100	5.1512	4.1711
C2	1.5048		2.0618	1.4095	2.7437	3.8462	4.0892	3.4001	1.3524	2.3414	2.7223	2.4211	3.2160	4.8100	5.1512	4.1711	2.1406	3.3171	3.7951	3.4114
C3	1.4095	2.0618		1.5048	2.4211	2.7223	2.3414	1.3524	3.4001	4.0892	3.8462	2.7437	3.4114	3.7951	3.3171	2.1406	4.1711	5.1512	4.8100	3.2160
C4	2.0618	1.4095	1.5048		3.4001	4.0892	3.8462	2.7437	2.4211	2.7223	2.3414	1.3524	4.1711	5.1512	4.8100	3.2160	3.4114	3.7951	3.3171	2.1406
C5	1.3524	2.7437	2.4211	3.4001		1.4133	2.4317	2.8612	3.7871	5.0428	5.4171	4.7464	1.0724	2.1496	3.3944	3.9335	3.9556	5.9292	6.4851	5.4744
C6	2.3414	3.8462	2.7223	4.0892	1.4133		1.3685	2.4317	5.0428	6.1874	6.3369	5.4171	2.1677	1.0730	2.1100	3.3984	5.3276	7.1441	7.3715	5.9358
C7	2.7223	4.0892	2.3414	3.8462	2.4317	1.3685		1.4133	5.4171	6.3369	6.1874	5.0428	3.3984	2.1100	1.0730	2.1677	5.9358	7.3715	7.1441	5.3276
C8	2.4211	3.4001	1.3524	2.7437	2.8612	2.4317	1.4133		4.7464	5.4171	5.0428	3.7871	3.9335	3.3944	2.1496	1.0724	5.4744	6.4851	5.9292	3.9556
C9	2.7437	1.3524	3.4001	2.4211	3.7871	5.0428	5.4171	4.7464		1.4133	2.4317	2.8612	3.9556	5.9292	6.4851	5.4744	1.0724	2.1496	3.3944	3.9335
C10	3.8462	2.3414	4.0892	2.7223	5.0428	6.1874	6.3369	5.4171	1.4133		1.3685	2.4317	5.3276	7.1441	7.3715	5.9358	2.1677	1.0730	2.1100	3.3984
C11	4.0892	2.7223	3.8462	2.3414	5.4171	6.3369	6.1874	5.0428	2.4317	1.3685		1.4133	5.9358	7.3715	7.1441	5.3276	3.3984	2.1100	1.0730	2.1677
C12	3.4001	2.4211	2.7437	1.3524	4.7464	5.4171	5.0428	3.7871	2.8612	2.4317	1.4133		5.4744	6.4851	5.9292	3.9556	3.9335	3.3944	2.1496	1.0724
H13	2.1406	3.2160	3.4114	4.1711	1.0724	2.1677	3.3984	3.9335	3.9556	5.3276	5.9358	5.4744		2.4830	4.2707	5.0056	3.8279	6.0851	7.0073	6.3015
H14	3.3171	4.8100	3.7951	5.1512	2.1496	1.0730	2.1100	3.3944	5.9292	7.1441	7.3715	6.4851	2.4830		2.4120	4.2707	6.0851	8.0627	8.4158	7.0073
H15	3.7951	5.1512	3.3171	4.8100	3.3944	2.1100	1.0730	2.1496	6.4851	7.3715	7.1441	5.9292	4.2707	2.4120		2.4830	7.0073	8.4158	8.0627	6.0851
H16	3.4114	4.1711	2.1406	3.2160	3.9335	3.3984	2.1677	1.0724	5.4744	5.9358	5.3276	3.9556	5.0056	4.2707	2.4830		6.3015	7.0073	6.0851	3.8279
H17	3.2160	2.1406	4.1711	3.4114	3.9556	5.3276	5.9358	5.4744	1.0724	2.1677	3.3984	3.9335	3.8279	6.0851	7.0073	6.3015		2.4830	4.2707	5.0056
H18	4.8100	3.3171	5.1512	3.7951	5.9292	7.1441	7.3715	6.4851	2.1496	1.0730	2.1100	3.3944	6.0851	8.0627	8.4158	7.0073	2.4830		2.4120	4.2707
H19	5.1512	3.7951	4.8100	3.3171	6.4851	7.3715	7.1441	5.9292	3.3944	2.1100	1.0730	2.1496	7.0073	8.4158	8.0627	6.0851	4.2707	2.4120		2.4830
H20	4.1711	3.4114	3.2160	2.1406	5.4744	5.9358	5.3276	3.9556	3.9335	3.3984	2.1677	1.0724	6.3015	7.0073	6.0851	3.8279	5.0056	4.2707	2.4830

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	147.539
C1	C3	C4	90.000	C1	C3	C8	122.461
C1	C5	C6	115.663	C1	C5	H13	123.551
C2	C1	C3	90.000	C2	C1	C5	147.539
C2	C4	C3	90.000	C2	C4	C12	122.461
C2	C9	C10	115.663	C2	C9	H17	123.551
C3	C1	C5	122.461	C3	C4	C12	147.539
C3	C8	C7	115.663	C3	C8	H16	123.551
C4	C2	C9	122.461	C4	C3	C8	147.539
C4	C12	C11	115.663	C4	C12	H20	123.551
C5	C6	C7	121.876	C5	C6	H14	119.033
C6	C5	H13	120.786	C6	C7	C8	121.876
C6	C7	H15	119.091	C7	C6	H14	119.091
C7	C8	H16	120.786	C8	C7	H15	119.033
C9	C10	C11	121.876	C9	C10	H18	119.033
C10	C9	H17	120.786	C10	C11	C12	121.876
C10	C11	H19	119.091	C11	C10	H18	119.091
C11	C12	H20	120.786	C12	C11	H19	119.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.007
2	C	-0.007
3	C	-0.007
4	C	-0.007
5	C	-0.104
6	C	-0.084
7	C	-0.084
8	C	-0.104
9	C	-0.104
10	C	-0.084
11	C	-0.084
12	C	-0.104
13	H	0.103
14	H	0.092
15	H	0.092
16	H	0.103
17	H	0.103
18	H	0.092
19	H	0.092
20	H	0.103

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	-76.420	0.000	0.000
y	0.000	-60.490	0.000
z	0.000	0.000	-61.216

Traceless
	x	y	z
x	-15.567	0.000	0.000
y	0.000	8.328	0.000
z	0.000	0.000	7.239

Polar
3z²-r²	14.477
x²-y²	-15.930
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	10.172	0.000	0.000
y	0.000	19.435	0.000
z	0.000	0.000	29.836

<r²> (average value of r²) Å²

<r²>	553.868
(<r²>)^1/2	23.534

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)