CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-460.252249
Energy at 298.15K	-460.260168
HF Energy	-459.090675
Nuclear repulsion energy	594.063166

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3341	3091	0.00
2	A_g	3323	3075	0.00
3	A_g	1822	1686	0.00
4	A_g	1592	1473	0.00
5	A_g	1515	1402	0.00
6	A_g	1249	1156	0.00
7	A_g	1190	1101	0.00
8	A_g	1057	978	0.00
9	A_g	821	760	0.00
10	A_g	420	389	0.00
11	A_u	999	925	0.00
12	A_u	929	859	0.00
13	A_u	594	550	0.00
14	A_u	500	463	0.00
15	A_u	154	143	0.00
16	B_1g	999	924	0.00
17	B_1g	931	862	0.00
18	B_1g	673	623	0.00
19	B_1g	484	447	0.00
20	B_1u	3340	3090	49.74
21	B_1u	3323	3075	19.45
22	B_1u	1756	1625	0.14
23	B_1u	1553	1437	55.42
24	B_1u	1322	1223	23.65
25	B_1u	1210	1120	32.13
26	B_1u	1107	1025	0.03
27	B_1u	1016	940	45.40
28	B_1u	657	608	4.07
29	B_2g	967	895	0.00
30	B_2g	805	745	0.00
31	B_2g	428	396	0.00
32	B_2g	337	312	0.00
33	B_2u	3334	3085	55.46
34	B_2u	3309	3062	0.56
35	B_2u	1772	1639	1.23
36	B_2u	1567	1450	11.11
37	B_2u	1371	1268	2.66
38	B_2u	1209	1119	10.98
39	B_2u	1127	1042	0.55
40	B_2u	773	715	0.71
41	B_2u	225	208	0.79
42	B_3g	3333	3084	0.00
43	B_3g	3309	3061	0.00
44	B_3g	1765	1633	0.00
45	B_3g	1570	1453	0.00
46	B_3g	1385	1282	0.00
47	B_3g	1168	1081	0.00
48	B_3g	1046	968	0.00
49	B_3g	639	591	0.00
50	B_3g	595	551	0.00
51	B_3u	966	894	7.27
52	B_3u	796	737	169.83
53	B_3u	393	363	3.60
54	B_3u	111	103	4.08

Unscaled Zero Point Vibrational Energy (zpe) 36087.0 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 33391.3 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 CISD/6-311G*

A	B	C
0.09529	0.02270	0.01833

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

Geometric Data calculated at CISD/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.752
C2	0.707	-0.752
C3	-0.707	0.752
C4	-0.707	-0.752
C5	1.435	1.900
C6	0.688	3.100
C7	-0.688	3.100
C8	-1.435	1.900
C9	1.435	-1.900
C10	0.688	-3.100
C11	-0.688	-3.100
C12	-1.435	-1.900
H13	2.512	1.921
H14	1.211	4.042
H15	-1.211	4.042
H16	-2.512	1.921
H17	2.512	-1.921
H18	1.211	-4.042
H19	-1.211	-4.042
H20	-2.512	-1.921

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		1.5044	1.4132	2.0641	1.3595	2.3483	2.7310	2.4300	2.7504	3.8527	4.0972	3.4090	2.1505	3.3286	3.8082	3.4241	3.2254	4.8210	5.1639	4.1837
C2	1.5044		2.0641	1.4132	2.7504	3.8527	4.0972	3.4090	1.3595	2.3483	2.7310	2.4300	3.2254	4.8210	5.1639	4.1837	2.1505	3.3286	3.8082	3.4241
C3	1.4132	2.0641		1.5044	2.4300	2.7310	2.3483	1.3595	3.4090	4.0972	3.8527	2.7504	3.4241	3.8082	3.3286	2.1505	4.1837	5.1639	4.8210	3.2254
C4	2.0641	1.4132	1.5044		3.4090	4.0972	3.8527	2.7504	2.4300	2.7310	2.3483	1.3595	4.1837	5.1639	4.8210	3.2254	3.4241	3.8082	3.3286	2.1505
C5	1.3595	2.7504	2.4300	3.4090		1.4142	2.4391	2.8706	3.7998	5.0559	5.4324	4.7623	1.0769	2.1541	3.4050	3.9474	3.9693	5.9465	6.5049	5.4934
C6	2.3483	3.8527	2.7310	4.0972	1.4142		1.3757	2.4391	5.0559	6.2008	6.3516	5.4324	2.1725	1.0775	2.1198	3.4105	5.3420	7.1619	7.3909	5.9539
C7	2.7310	4.0972	2.3483	3.8527	2.4391	1.3757		1.4142	5.4324	6.3516	6.2008	5.0559	3.4105	2.1198	1.0775	2.1725	5.9539	7.3909	7.1619	5.3420
C8	2.4300	3.4090	1.3595	2.7504	2.8706	2.4391	1.4142		4.7623	5.4324	5.0559	3.7998	3.9474	3.4050	2.1541	1.0769	5.4934	6.5049	5.9465	3.9693
C9	2.7504	1.3595	3.4090	2.4300	3.7998	5.0559	5.4324	4.7623		1.4142	2.4391	2.8706	3.9693	5.9465	6.5049	5.4934	1.0769	2.1541	3.4050	3.9474
C10	3.8527	2.3483	4.0972	2.7310	5.0559	6.2008	6.3516	5.4324	1.4142		1.3757	2.4391	5.3420	7.1619	7.3909	5.9539	2.1725	1.0775	2.1198	3.4105
C11	4.0972	2.7310	3.8527	2.3483	5.4324	6.3516	6.2008	5.0559	2.4391	1.3757		1.4142	5.9539	7.3909	7.1619	5.3420	3.4105	2.1198	1.0775	2.1725
C12	3.4090	2.4300	2.7504	1.3595	4.7623	5.4324	5.0559	3.7998	2.8706	2.4391	1.4142		5.4934	6.5049	5.9465	3.9693	3.9474	3.4050	2.1541	1.0769
H13	2.1505	3.2254	3.4241	4.1837	1.0769	2.1725	3.4105	3.9474	3.9693	5.3420	5.9539	5.4934		2.4889	4.2854	5.0241	3.8410	6.1031	7.0298	6.3242
H14	3.3286	4.8210	3.8082	5.1639	2.1541	1.0775	2.1198	3.4050	5.9465	7.1619	7.3909	6.5049	2.4889		2.4223	4.2854	6.1031	8.0847	8.4398	7.0298
H15	3.8082	5.1639	3.3286	4.8210	3.4050	2.1198	1.0775	2.1541	6.5049	7.3909	7.1619	5.9465	4.2854	2.4223		2.4889	7.0298	8.4398	8.0847	6.1031
H16	3.4241	4.1837	2.1505	3.2254	3.9474	3.4105	2.1725	1.0769	5.4934	5.9539	5.3420	3.9693	5.0241	4.2854	2.4889		6.3242	7.0298	6.1031	3.8410
H17	3.2254	2.1505	4.1837	3.4241	3.9693	5.3420	5.9539	5.4934	1.0769	2.1725	3.4105	3.9474	3.8410	6.1031	7.0298	6.3242		2.4889	4.2854	5.0241
H18	4.8210	3.3286	5.1639	3.8082	5.9465	7.1619	7.3909	6.5049	2.1541	1.0775	2.1198	3.4050	6.1031	8.0847	8.4398	7.0298	2.4889		2.4223	4.2854
H19	5.1639	3.8082	4.8210	3.3286	6.5049	7.3909	7.1619	5.9465	3.4050	2.1198	1.0775	2.1541	7.0298	8.4398	8.0847	6.1031	4.2854	2.4223		2.4889
H20	4.1837	3.4241	3.2254	2.1505	5.4934	5.9539	5.3420	3.9693	3.9474	3.4105	2.1725	1.0769	6.3242	7.0298	6.1031	3.8410	5.0241	4.2854	2.4889

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	147.587
C1	C3	C4	90.000	C1	C3	C8	122.413
C1	C5	C6	115.680	C1	C5	H13	123.509
C2	C1	C3	90.000	C2	C1	C5	147.587
C2	C4	C3	90.000	C2	C4	C12	122.413
C2	C9	C10	115.680	C2	C9	H17	123.509
C3	C1	C5	122.413	C3	C4	C12	147.587
C3	C8	C7	115.680	C3	C8	H16	123.509
C4	C2	C9	122.413	C4	C3	C8	147.587
C4	C12	C11	115.680	C4	C12	H20	123.509
C5	C6	C7	121.907	C5	C6	H14	119.039
C6	C5	H13	120.811	C6	C7	C8	121.907
C6	C7	H15	119.054	C7	C6	H14	119.054
C7	C8	H16	120.811	C8	C7	H15	119.039
C9	C10	C11	121.907	C9	C10	H18	119.039
C10	C9	H17	120.811	C10	C11	C12	121.907
C10	C11	H19	119.054	C11	C10	H18	119.054
C11	C12	H20	120.811	C12	C11	H19	119.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)