CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-460.574397
Energy at 298.15K
HF Energy	-459.011642
Nuclear repulsion energy	589.468396

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3044	0.00
2	A_g	3208	3029	0.00
3	A_g	1757	1659	0.00
4	A_g	1541	1455	0.00
5	A_g	1466	1384	0.00
6	A_g	1219	1151	0.00
7	A_g	1155	1090	0.00
8	A_g	1029	972	0.00
9	A_g	793	749	0.00
10	A_g	404	381	0.00
11	A_u	902	852	0.00
12	A_u	860	812	0.00
13	A_u	534	504	0.00
14	A_u	146	138	0.00
15	A_u	32i	30i	0.00
16	B_1g	903	853	0.00
17	B_1g	862	814	0.00
18	B_1g	539	509	0.00
19	B_1g	448	423	0.00
20	B_1u	3222	3043	44.69
21	B_1u	3207	3028	18.20
22	B_1u	1689	1594	0.37
23	B_1u	1498	1415	42.63
24	B_1u	1292	1220	28.18
25	B_1u	1197	1130	22.23
26	B_1u	1071	1011	0.02
27	B_1u	993	938	26.21
28	B_1u	632	597	3.33
29	B_2g	868	820	0.00
30	B_2g	752	710	0.00
31	B_2g	375	354	0.00
32	B_2g	319	301	0.00
33	B_2u	3217	3038	48.89
34	B_2u	3194	3017	0.66
35	B_2u	1702	1607	0.87
36	B_2u	1512	1428	8.60
37	B_2u	1322	1248	1.73
38	B_2u	1173	1108	8.96
39	B_2u	1090	1029	1.11
40	B_2u	743	702	0.47
41	B_2u	215	203	0.70
42	B_3g	3217	3038	0.00
43	B_3g	3194	3016	0.00
44	B_3g	1699	1604	0.00
45	B_3g	1515	1431	0.00
46	B_3g	1334	1260	0.00
47	B_3g	1137	1073	0.00
48	B_3g	1004	948	0.00
49	B_3g	616	582	0.00
50	B_3g	572	540	0.00
51	B_3u	872	823	5.50
52	B_3u	747	705	130.06
53	B_3u	358	338	1.39
54	B_3u	103	97	2.60

Unscaled Zero Point Vibrational Energy (zpe) 34302.0 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 32391.4 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 CCSD/6-31G*

A	B	C
0.09355	0.02240	0.01807

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

Geometric Data calculated at CCSD/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.756
C2	0.713	-0.756
C3	-0.713	0.756
C4	-0.713	-0.756
C5	1.448	1.913
C6	0.694	3.121
C7	-0.694	3.121
C8	-1.448	1.913
C9	1.448	-1.913
C10	0.694	-3.121
C11	-0.694	-3.121
C12	-1.448	-1.913
H13	2.537	1.935
H14	1.223	4.073
H15	-1.223	4.073
H16	-2.537	1.935
H17	2.537	-1.935
H18	1.223	-4.073
H19	-1.223	-4.073
H20	-2.537	-1.935

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		1.5126	1.4254	2.0784	1.3712	2.3645	2.7515	2.4514	2.7692	3.8771	4.1245	3.4348	2.1720	3.3556	3.8402	3.4568	3.2514	4.8560	5.2027	4.2194
C2	1.5126		2.0784	1.4254	2.7692	3.8771	4.1245	3.4348	1.3712	2.3645	2.7515	2.4514	3.2514	4.8560	5.2027	4.2194	2.1720	3.3556	3.8402	3.4568
C3	1.4254	2.0784		1.5126	2.4514	2.7515	2.3645	1.3712	3.4348	4.1245	3.8771	2.7692	3.4568	3.8402	3.3556	2.1720	4.2194	5.2027	4.8560	3.2514
C4	2.0784	1.4254	1.5126		3.4348	4.1245	3.8771	2.7692	2.4514	2.7515	2.3645	1.3712	4.2194	5.2027	4.8560	3.2514	3.4568	3.8402	3.3556	2.1720
C5	1.3712	2.7692	2.4514	3.4348		1.4234	2.4595	2.8968	3.8269	5.0903	5.4712	4.7996	1.0887	2.1711	3.4352	3.9853	3.9996	5.9905	6.5554	5.5402
C6	2.3645	3.8771	2.7515	4.1245	1.4234		1.3888	2.4595	5.0903	6.2415	6.3941	5.4712	2.1909	1.0891	2.1410	3.4418	5.3812	7.2130	7.4448	6.0003
C7	2.7515	4.1245	2.3645	3.8771	2.4595	1.3888		1.4234	5.4712	6.3941	6.2415	5.0903	3.4418	2.1410	1.0891	2.1909	6.0003	7.4448	7.2130	5.3812
C8	2.4514	3.4348	1.3712	2.7692	2.8968	2.4595	1.4234		4.7996	5.4712	5.0903	3.8269	3.9853	3.4352	2.1711	1.0887	5.5402	6.5554	5.9905	3.9996
C9	2.7692	1.3712	3.4348	2.4514	3.8269	5.0903	5.4712	4.7996		1.4234	2.4595	2.8968	3.9996	5.9905	6.5554	5.5402	1.0887	2.1711	3.4352	3.9853
C10	3.8771	2.3645	4.1245	2.7515	5.0903	6.2415	6.3941	5.4712	1.4234		1.3888	2.4595	5.3812	7.2130	7.4448	6.0003	2.1909	1.0891	2.1410	3.4418
C11	4.1245	2.7515	3.8771	2.3645	5.4712	6.3941	6.2415	5.0903	2.4595	1.3888		1.4234	6.0003	7.4448	7.2130	5.3812	3.4418	2.1410	1.0891	2.1909
C12	3.4348	2.4514	2.7692	1.3712	4.7996	5.4712	5.0903	3.8269	2.8968	2.4595	1.4234		5.5402	6.5554	5.9905	3.9996	3.9853	3.4352	2.1711	1.0887
H13	2.1720	3.2514	3.4568	4.2194	1.0887	2.1909	3.4418	3.9853	3.9996	5.3812	6.0003	5.5402		2.5089	4.3252	5.0736	3.8705	6.1500	7.0877	6.3814
H14	3.3556	4.8560	3.8402	5.2027	2.1711	1.0891	2.1410	3.4352	5.9905	7.2130	7.4448	6.5554	2.5089		2.4465	4.3252	6.1500	8.1457	8.5051	7.0877
H15	3.8402	5.2027	3.3556	4.8560	3.4352	2.1410	1.0891	2.1711	6.5554	7.4448	7.2130	5.9905	4.3252	2.4465		2.5089	7.0877	8.5051	8.1457	6.1500
H16	3.4568	4.2194	2.1720	3.2514	3.9853	3.4418	2.1909	1.0887	5.5402	6.0003	5.3812	3.9996	5.0736	4.3252	2.5089		6.3814	7.0877	6.1500	3.8705
H17	3.2514	2.1720	4.2194	3.4568	3.9996	5.3812	6.0003	5.5402	1.0887	2.1909	3.4418	3.9853	3.8705	6.1500	7.0877	6.3814		2.5089	4.3252	5.0736
H18	4.8560	3.3556	5.2027	3.8402	5.9905	7.2130	7.4448	6.5554	2.1711	1.0891	2.1410	3.4352	6.1500	8.1457	8.5051	7.0877	2.5089		2.4465	4.3252
H19	5.2027	3.8402	4.8560	3.3556	6.5554	7.4448	7.2130	5.9905	3.4352	2.1410	1.0891	2.1711	7.0877	8.5051	8.1457	6.1500	4.3252	2.4465		2.5089
H20	4.2194	3.4568	3.2514	2.1720	5.5402	6.0003	5.3812	3.9996	3.9853	3.4418	2.1909	1.0887	6.3814	7.0877	6.1500	3.8705	5.0736	4.3252	2.5089

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	147.553
C1	C3	C4	90.000	C1	C3	C8	122.447
C1	C5	C6	115.567	C1	C5	H13	123.596
C2	C1	C3	90.000	C2	C1	C5	147.553
C2	C4	C3	90.000	C2	C4	C12	122.447
C2	C9	C10	115.567	C2	C9	H17	123.596
C3	C1	C5	122.447	C3	C4	C12	147.553
C3	C8	C7	115.567	C3	C8	H16	123.596
C4	C2	C9	122.447	C4	C3	C8	147.553
C4	C12	C11	115.567	C4	C12	H20	123.596
C5	C6	C7	121.986	C5	C6	H14	118.964
C6	C5	H13	120.837	C6	C7	C8	121.986
C6	C7	H15	119.051	C7	C6	H14	119.051
C7	C8	H16	120.837	C8	C7	H15	118.964
C9	C10	C11	121.986	C9	C10	H18	118.964
C10	C9	H17	120.837	C10	C11	C12	121.986
C10	C11	H19	119.051	C11	C10	H18	119.051
C11	C12	H20	120.837	C12	C11	H19	118.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)