CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-461.855418
Energy at 298.15K	-461.862785
HF Energy	-461.855418
Nuclear repulsion energy	588.619279

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3099	0.00
2	A_g	3129	3084	0.00
3	A_g	1664	1641	0.00
4	A_g	1471	1450	0.00
5	A_g	1398	1378	0.00
6	A_g	1175	1158	0.00
7	A_g	1093	1077	0.00
8	A_g	995	981	0.00
9	A_g	767	756	0.00
10	A_g	393	387	0.00
11	A_u	910	897	0.00
12	A_u	854	842	0.00
13	A_u	719	708	0.00
14	A_u	547	539	0.00
15	A_u	140	138	0.00
16	B_1g	910	897	0.00
17	B_1g	843	831	0.00
18	B_1g	638	628	0.00
19	B_1g	433	426	0.00
20	B_1u	3143	3098	48.74
21	B_1u	3128	3083	15.32
22	B_1u	1584	1561	1.19
23	B_1u	1421	1401	27.18
24	B_1u	1295	1276	21.39
25	B_1u	1167	1150	6.90
26	B_1u	1021	1006	0.01
27	B_1u	974	960	22.04
28	B_1u	620	611	3.62
29	B_2g	878	865	0.00
30	B_2g	723	713	0.00
31	B_2g	404	398	0.00
32	B_2g	303	298	0.00
33	B_2u	3137	3092	61.34
34	B_2u	3117	3072	0.13
35	B_2u	1572	1549	1.70
36	B_2u	1446	1425	4.83
37	B_2u	1264	1245	3.61
38	B_2u	1125	1108	13.53
39	B_2u	1053	1038	0.42
40	B_2u	721	711	0.30
41	B_2u	206	203	0.75
42	B_3g	3137	3091	0.00
43	B_3g	3116	3072	0.00
44	B_3g	1607	1584	0.00
45	B_3g	1450	1429	0.00
46	B_3g	1290	1271	0.00
47	B_3g	1091	1075	0.00
48	B_3g	990	976	0.00
49	B_3g	605	596	0.00
50	B_3g	564	556	0.00
51	B_3u	879	867	8.15
52	B_3u	715	705	135.74
53	B_3u	357	352	1.97
54	B_3u	89	88	2.85

Unscaled Zero Point Vibrational Energy (zpe) 33705.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33220.4 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 B97D3/TZVP

A	B	C
0.09349	0.02229	0.01800

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

Geometric Data calculated at B97D3/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.716	0.757
C2	0.716	-0.757
C3	-0.716	0.757
C4	-0.716	-0.757
C5	1.447	1.920
C6	0.696	3.127
C7	-0.696	3.127
C8	-1.447	1.920
C9	1.447	-1.920
C10	0.696	-3.127
C11	-0.696	-3.127
C12	-1.447	-1.920
H13	2.534	1.942
H14	1.225	4.078
H15	-1.225	4.078
H16	-2.534	1.942
H17	2.534	-1.942
H18	1.225	-4.078
H19	-1.225	-4.078
H20	-2.534	-1.942

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		1.5137	1.4318	2.0836	1.3743	2.3706	2.7590	2.4562	2.7754	3.8843	4.1328	3.4420	2.1702	3.3595	3.8462	3.4593	3.2540	4.8611	5.2094	4.2244
C2	1.5137		2.0836	1.4318	2.7754	3.8843	4.1328	3.4420	1.3743	2.3706	2.7590	2.4562	3.2540	4.8611	5.2094	4.2244	2.1702	3.3595	3.8462	3.4593
C3	1.4318	2.0836		1.5137	2.4562	2.7590	2.3706	1.3743	3.4420	4.1328	3.8843	2.7754	3.4593	3.8462	3.3595	2.1702	4.2244	5.2094	4.8611	3.2540
C4	2.0836	1.4318	1.5137		3.4420	4.1328	3.8843	2.7754	2.4562	2.7590	2.3706	1.3743	4.2244	5.2094	4.8611	3.2540	3.4593	3.8462	3.3595	2.1702
C5	1.3743	2.7754	2.4562	3.4420		1.4219	2.4595	2.8945	3.8408	5.1035	5.4839	4.8094	1.0870	2.1686	3.4341	3.9814	4.0122	6.0021	6.5662	5.5469
C6	2.3706	3.8843	2.7590	4.1328	1.4219		1.3914	2.4595	5.1035	6.2548	6.4077	5.4839	2.1875	1.0875	2.1426	3.4405	5.3923	7.2244	7.4565	6.0107
C7	2.7590	4.1328	2.3706	3.8843	2.4595	1.3914		1.4219	5.4839	6.4077	6.2548	5.1035	3.4405	2.1426	1.0875	2.1875	6.0107	7.4565	7.2244	5.3923
C8	2.4562	3.4420	1.3743	2.7754	2.8945	2.4595	1.4219		4.8094	5.4839	5.1035	3.8408	3.9814	3.4341	2.1686	1.0870	5.5469	6.5662	6.0021	4.0122
C9	2.7754	1.3743	3.4420	2.4562	3.8408	5.1035	5.4839	4.8094		1.4219	2.4595	2.8945	4.0122	6.0021	6.5662	5.5469	1.0870	2.1686	3.4341	3.9814
C10	3.8843	2.3706	4.1328	2.7590	5.1035	6.2548	6.4077	5.4839	1.4219		1.3914	2.4595	5.3923	7.2244	7.4565	6.0107	2.1875	1.0875	2.1426	3.4405
C11	4.1328	2.7590	3.8843	2.3706	5.4839	6.4077	6.2548	5.1035	2.4595	1.3914		1.4219	6.0107	7.4565	7.2244	5.3923	3.4405	2.1426	1.0875	2.1875
C12	3.4420	2.4562	2.7754	1.3743	4.8094	5.4839	5.1035	3.8408	2.8945	2.4595	1.4219		5.5469	6.5662	6.0021	4.0122	3.9814	3.4341	2.1686	1.0870
H13	2.1702	3.2540	3.4593	4.2244	1.0870	2.1875	3.4405	3.9814	4.0122	5.3923	6.0107	5.5469		2.5052	4.3232	5.0682	3.8836	6.1602	7.0966	6.3851
H14	3.3595	4.8611	3.8462	5.2094	2.1686	1.0875	2.1426	3.4341	6.0021	7.2244	7.4565	6.5662	2.5052		2.4495	4.3232	6.1602	8.1552	8.5151	7.0966
H15	3.8462	5.2094	3.3595	4.8611	3.4341	2.1426	1.0875	2.1686	6.5662	7.4565	7.2244	6.0021	4.3232	2.4495		2.5052	7.0966	8.5151	8.1552	6.1602
H16	3.4593	4.2244	2.1702	3.2540	3.9814	3.4405	2.1875	1.0870	5.5469	6.0107	5.3923	4.0122	5.0682	4.3232	2.5052		6.3851	7.0966	6.1602	3.8836
H17	3.2540	2.1702	4.2244	3.4593	4.0122	5.3923	6.0107	5.5469	1.0870	2.1875	3.4405	3.9814	3.8836	6.1602	7.0966	6.3851		2.5052	4.3232	5.0682
H18	4.8611	3.3595	5.2094	3.8462	6.0021	7.2244	7.4565	6.5662	2.1686	1.0875	2.1426	3.4341	6.1602	8.1552	8.5151	7.0966	2.5052		2.4495	4.3232
H19	5.2094	3.8462	4.8611	3.3595	6.5662	7.4565	7.2244	6.0021	3.4341	2.1426	1.0875	2.1686	7.0966	8.5151	8.1552	6.1602	4.3232	2.4495		2.5052
H20	4.2244	3.4593	3.2540	2.1702	5.5469	6.0107	5.3923	4.0122	3.9814	3.4405	2.1875	1.0870	6.3851	7.0966	6.1602	3.8836	5.0682	4.3232	2.5052

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	147.848
C1	C3	C4	90.000	C1	C3	C8	122.152
C1	C5	C6	115.938	C1	C5	H13	123.281
C2	C1	C3	90.000	C2	C1	C5	147.848
C2	C4	C3	90.000	C2	C4	C12	122.152
C2	C9	C10	115.938	C2	C9	H17	123.281
C3	C1	C5	122.152	C3	C4	C12	147.848
C3	C8	C7	115.938	C3	C8	H16	123.281
C4	C2	C9	122.152	C4	C3	C8	147.848
C4	C12	C11	115.938	C4	C12	H20	123.281
C5	C6	C7	121.910	C5	C6	H14	118.982
C6	C5	H13	120.781	C6	C7	C8	121.910
C6	C7	H15	119.108	C7	C6	H14	119.108
C7	C8	H16	120.781	C8	C7	H15	118.982
C9	C10	C11	121.910	C9	C10	H18	118.982
C10	C9	H17	120.781	C10	C11	C12	121.910
C10	C11	H19	119.108	C11	C10	H18	119.108
C11	C12	H20	120.781	C12	C11	H19	118.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.062
2	C	0.062
3	C	0.062
4	C	0.062
5	C	-0.160
6	C	-0.066
7	C	-0.066
8	C	-0.160
9	C	-0.160
10	C	-0.066
11	C	-0.066
12	C	-0.160
13	H	0.081
14	H	0.083
15	H	0.083
16	H	0.081
17	H	0.081
18	H	0.083
19	H	0.083
20	H	0.081

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	-74.826	0.000	0.000
y	0.000	-60.923	0.000
z	0.000	0.000	-60.596

Traceless
	x	y	z
x	-14.067	0.000	0.000
y	0.000	6.788	0.000
z	0.000	0.000	7.278

Polar
3z²-r²	14.557
x²-y²	-13.903
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	9.826	0.000	0.000
y	0.000	20.470	0.000
z	0.000	0.000	34.003

<r²> (average value of r²) Å²

<r²>	565.337
(<r²>)^1/2	23.777

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)