CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-460.633833
Energy at 298.15K	-460.641382
HF Energy	-459.044198
Nuclear repulsion energy	586.074542

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	3098	0.00
2	A_g	3222	3082	0.00
3	A_g	1749	1674	0.00
4	A_g	1536	1470	0.00
5	A_g	1444	1381	0.00
6	A_g	1186	1135	0.00
7	A_g	1149	1099	0.00
8	A_g	1018	974	0.00
9	A_g	784	750	0.00
10	A_g	400	382	0.00
11	A_u	961	919	0.00
12	A_u	886	848	0.00
13	A_u	565	540	0.00
14	A_u	555	531	0.00
15	A_u	147	141	0.00
16	B_1g	960	919	0.00
17	B_1g	886	847	0.00
18	B_1g	631	604	0.00
19	B_1g	455	436	0.00
20	B_1u	3238	3097	32.69
21	B_1u	3221	3082	17.93
22	B_1u	1677	1604	0.39
23	B_1u	1475	1411	34.32
24	B_1u	1289	1233	35.25
25	B_1u	1172	1121	16.78
26	B_1u	1053	1008	0.02
27	B_1u	990	947	27.49
28	B_1u	622	595	2.93
29	B_2g	921	881	0.00
30	B_2g	763	730	0.00
31	B_2g	404	386	0.00
32	B_2g	320	306	0.00
33	B_2u	3232	3092	40.05
34	B_2u	3207	3068	0.64
35	B_2u	1693	1620	1.03
36	B_2u	1493	1429	6.42
37	B_2u	1298	1242	2.29
38	B_2u	1153	1103	10.27
39	B_2u	1076	1029	0.63
40	B_2u	732	700	0.53
41	B_2u	212	203	0.65
42	B_3g	3232	3092	0.00
43	B_3g	3207	3068	0.00
44	B_3g	1691	1618	0.00
45	B_3g	1496	1431	0.00
46	B_3g	1309	1252	0.00
47	B_3g	1116	1068	0.00
48	B_3g	995	952	0.00
49	B_3g	606	580	0.00
50	B_3g	567	543	0.00
51	B_3u	920	881	5.63
52	B_3u	754	722	113.87
53	B_3u	367	351	2.70
54	B_3u	105	100	2.91

Unscaled Zero Point Vibrational Energy (zpe) 34688.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33186.6 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 CCD/cc-pVDZ

A	B	C
0.09254	0.02213	0.01786

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.716	0.761
C2	0.716	-0.761
C3	-0.716	0.761
C4	-0.716	-0.761
C5	1.456	1.926
C6	0.698	3.139
C7	-0.698	3.139
C8	-1.456	1.926
C9	1.456	-1.926
C10	0.698	-3.139
C11	-0.698	-3.139
C12	-1.456	-1.926
H13	2.551	1.946
H14	1.229	4.098
H15	-1.229	4.098
H16	-2.551	1.946
H17	2.551	-1.946
H18	1.229	-4.098
H19	-1.229	-4.098
H20	-2.551	-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		1.5225	1.4330	2.0908	1.3798	2.3778	2.7669	2.4652	2.7872	3.9003	4.1490	3.4558	2.1836	3.3756	3.8622	3.4755	3.2700	4.8860	5.2340	4.2431
C2	1.5225		2.0908	1.4330	2.7872	3.9003	4.1490	3.4558	1.3798	2.3778	2.7669	2.4652	3.2700	4.8860	5.2340	4.2431	2.1836	3.3756	3.8622	3.4755
C3	1.4330	2.0908		1.5225	2.4652	2.7669	2.3778	1.3798	3.4558	4.1490	3.9003	2.7872	3.4755	3.8622	3.3756	2.1836	4.2431	5.2340	4.8860	3.2700
C4	2.0908	1.4330	1.5225		3.4558	4.1490	3.9003	2.7872	2.4652	2.7669	2.3778	1.3798	4.2431	5.2340	4.8860	3.2700	3.4755	3.8622	3.3756	2.1836
C5	1.3798	2.7872	2.4652	3.4558		1.4303	2.4726	2.9125	3.8520	5.1214	5.5043	4.8292	1.0948	2.1836	3.4535	4.0072	4.0236	6.0281	6.5951	5.5721
C6	2.3778	3.9003	2.7669	4.1490	1.4303		1.3968	2.4726	5.1214	6.2780	6.4315	5.5043	2.2035	1.0957	2.1526	3.4614	5.4117	7.2562	7.4890	6.0343
C7	2.7669	4.1490	2.3778	3.9003	2.4726	1.3968		1.4303	5.5043	6.4315	6.2780	5.1214	3.4614	2.1526	1.0957	2.2035	6.0343	7.4890	7.2562	5.4117
C8	2.4652	3.4558	1.3798	2.7872	2.9125	2.4726	1.4303		4.8292	5.5043	5.1214	3.8520	4.0072	3.4535	2.1836	1.0948	5.5721	6.5951	6.0281	4.0236
C9	2.7872	1.3798	3.4558	2.4652	3.8520	5.1214	5.5043	4.8292		1.4303	2.4726	2.9125	4.0236	6.0281	6.5951	5.5721	1.0948	2.1836	3.4535	4.0072
C10	3.9003	2.3778	4.1490	2.7669	5.1214	6.2780	6.4315	5.5043	1.4303		1.3968	2.4726	5.4117	7.2562	7.4890	6.0343	2.2035	1.0957	2.1526	3.4614
C11	4.1490	2.7669	3.9003	2.3778	5.5043	6.4315	6.2780	5.1214	2.4726	1.3968		1.4303	6.0343	7.4890	7.2562	5.4117	3.4614	2.1526	1.0957	2.2035
C12	3.4558	2.4652	2.7872	1.3798	4.8292	5.5043	5.1214	3.8520	2.9125	2.4726	1.4303		5.5721	6.5951	6.0281	4.0236	4.0072	3.4535	2.1836	1.0948
H13	2.1836	3.2700	3.4755	4.2431	1.0948	2.2035	3.4614	4.0072	4.0236	5.4117	6.0343	5.5721		2.5256	4.3494	5.1018	3.8916	6.1865	7.1282	6.4166
H14	3.3756	4.8860	3.8622	5.2340	2.1836	1.0957	2.1526	3.4535	6.0281	7.2562	7.4890	6.5951	2.5256		2.4577	4.3494	6.1865	8.1955	8.5561	7.1282
H15	3.8622	5.2340	3.3756	4.8860	3.4535	2.1526	1.0957	2.1836	6.5951	7.4890	7.2562	6.0281	4.3494	2.4577		2.5256	7.1282	8.5561	8.1955	6.1865
H16	3.4755	4.2431	2.1836	3.2700	4.0072	3.4614	2.2035	1.0948	5.5721	6.0343	5.4117	4.0236	5.1018	4.3494	2.5256		6.4166	7.1282	6.1865	3.8916
H17	3.2700	2.1836	4.2431	3.4755	4.0236	5.4117	6.0343	5.5721	1.0948	2.2035	3.4614	4.0072	3.8916	6.1865	7.1282	6.4166		2.5256	4.3494	5.1018
H18	4.8860	3.3756	5.2340	3.8622	6.0281	7.2562	7.4890	6.5951	2.1836	1.0957	2.1526	3.4535	6.1865	8.1955	8.5561	7.1282	2.5256		2.4577	4.3494
H19	5.2340	3.8622	4.8860	3.3756	6.5951	7.4890	7.2562	6.0281	3.4535	2.1526	1.0957	2.1836	7.1282	8.5561	8.1955	6.1865	4.3494	2.4577		2.5256
H20	4.2431	3.4755	3.2700	2.1836	5.5721	6.0343	5.4117	4.0236	4.0072	3.4614	2.2035	1.0948	6.4166	7.1282	6.1865	3.8916	5.1018	4.3494	2.5256

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	147.580
C1	C3	C4	90.000	C1	C3	C8	122.420
C1	C5	C6	115.583	C1	C5	H13	123.454
C2	C1	C3	90.000	C2	C1	C5	147.580
C2	C4	C3	90.000	C2	C4	C12	122.420
C2	C9	C10	115.583	C2	C9	H17	123.454
C3	C1	C5	122.420	C3	C4	C12	147.580
C3	C8	C7	115.583	C3	C8	H16	123.454
C4	C2	C9	122.420	C4	C3	C8	147.580
C4	C12	C11	115.583	C4	C12	H20	123.454
C5	C6	C7	121.997	C5	C6	H14	119.047
C6	C5	H13	120.963	C6	C7	C8	121.997
C6	C7	H15	118.956	C7	C6	H14	118.956
C7	C8	H16	120.963	C8	C7	H15	119.047
C9	C10	C11	121.997	C9	C10	H18	119.047
C10	C9	H17	120.963	C10	C11	C12	121.997
C10	C11	H19	118.956	C11	C10	H18	118.956
C11	C12	H20	120.963	C12	C11	H19	119.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)