CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-461.583912
Energy at 298.15K
HF Energy	-461.039709
Nuclear repulsion energy	589.626683

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 B2PLYP=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3082	0.00
2	A_g	3225	3067	0.00
3	A_g	1719	1635	0.00
4	A_g	1527	1452	0.00
5	A_g	1447	1376	0.00
6	A_g	1203	1144	0.00
7	A_g	1154	1098	0.00
8	A_g	1021	971	0.00
9	A_g	782	744	0.00
10	A_g	401	381	0.00
11	A_u	947	900	0.00
12	A_u	875	833	0.00
13	A_u	553	526	0.00
14	A_u	144	137	0.00
15	A_u	257i	245i	0.00
16	B_1g	948	902	0.00
17	B_1g	875	832	0.00
18	B_1g	614	584	0.00
19	B_1g	445	423	0.00
20	B_1u	3240	3081	42.26
21	B_1u	3225	3067	11.43
22	B_1u	1644	1563	0.19
23	B_1u	1475	1403	33.76
24	B_1u	1338	1272	28.40
25	B_1u	1193	1135	7.81
26	B_1u	1053	1002	0.06
27	B_1u	998	949	22.18
28	B_1u	627	596	3.78
29	B_2g	913	868	0.00
30	B_2g	751	714	0.00
31	B_2g	384	366	0.00
32	B_2g	298	283	0.00
33	B_2u	3234	3075	46.84
34	B_2u	3214	3056	0.08
35	B_2u	1644	1563	1.30
36	B_2u	1490	1417	4.52
37	B_2u	1306	1242	3.16
38	B_2u	1157	1101	12.88
39	B_2u	1079	1026	0.55
40	B_2u	736	700	0.36
41	B_2u	214	204	0.82
42	B_3g	3233	3075	0.00
43	B_3g	3214	3056	0.00
44	B_3g	1651	1570	0.00
45	B_3g	1493	1420	0.00
46	B_3g	1322	1257	0.00
47	B_3g	1122	1067	0.00
48	B_3g	1002	953	0.00
49	B_3g	613	583	0.00
50	B_3g	567	539	0.00
51	B_3u	914	869	7.64
52	B_3u	745	709	164.51
53	B_3u	366	348	2.83
54	B_3u	98	93	3.40

Unscaled Zero Point Vibrational Energy (zpe) 34206.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 32530.2 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 B2PLYP=FULL/6-31+G**

A	B	C
0.09364	0.02239	0.01807

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

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.754
C2	0.712	-0.754
C3	-0.712	0.754
C4	-0.712	-0.754
C5	1.448	1.916
C6	0.696	3.121
C7	-0.696	3.121
C8	-1.448	1.916
C9	1.448	-1.916
C10	0.696	-3.121
C11	-0.696	-3.121
C12	-1.448	-1.916
H13	2.531	1.936
H14	1.222	4.069
H15	-1.222	4.069
H16	-2.531	1.936
H17	2.531	-1.936
H18	1.222	-4.069
H19	-1.222	-4.069
H20	-2.531	-1.936

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		1.5081	1.4235	2.0739	1.3750	2.3671	2.7542	2.4520	2.7692	3.8752	4.1231	3.4337	2.1694	3.3540	3.8378	3.4514	3.2474	4.8500	5.1963	4.2133
C2	1.5081		2.0739	1.4235	2.7692	3.8752	4.1231	3.4337	1.3750	2.3671	2.7542	2.4520	3.2474	4.8500	5.1963	4.2133	2.1694	3.3540	3.8378	3.4514
C3	1.4235	2.0739		1.5081	2.4520	2.7542	2.3671	1.3750	3.4337	4.1231	3.8752	2.7692	3.4514	3.8378	3.3540	2.1694	4.2133	5.1963	4.8500	3.2474
C4	2.0739	1.4235	1.5081		3.4337	4.1231	3.8752	2.7692	2.4520	2.7542	2.3671	1.3750	4.2133	5.1963	4.8500	3.2474	3.4514	3.8378	3.3540	2.1694
C5	1.3750	2.7692	2.4520	3.4337		1.4204	2.4597	2.8953	3.8311	5.0924	5.4740	4.8021	1.0835	2.1653	3.4299	3.9787	4.0010	5.9889	6.5530	5.5375
C6	2.3671	3.8752	2.7542	4.1231	1.4204		1.3929	2.4597	5.0924	6.2422	6.3957	5.4740	2.1840	1.0839	2.1398	3.4381	5.3795	7.2093	7.4416	5.9992
C7	2.7542	4.1231	2.3671	3.8752	2.4597	1.3929		1.4204	5.4740	6.3957	6.2422	5.0924	3.4381	2.1398	1.0839	2.1840	5.9992	7.4416	7.2093	5.3795
C8	2.4520	3.4337	1.3750	2.7692	2.8953	2.4597	1.4204		4.8021	5.4740	5.0924	3.8311	3.9787	3.4299	2.1653	1.0835	5.5375	6.5530	5.9889	4.0010
C9	2.7692	1.3750	3.4337	2.4520	3.8311	5.0924	5.4740	4.8021		1.4204	2.4597	2.8953	4.0010	5.9889	6.5530	5.5375	1.0835	2.1653	3.4299	3.9787
C10	3.8752	2.3671	4.1231	2.7542	5.0924	6.2422	6.3957	5.4740	1.4204		1.3929	2.4597	5.3795	7.2093	7.4416	5.9992	2.1840	1.0839	2.1398	3.4381
C11	4.1231	2.7542	3.8752	2.3671	5.4740	6.3957	6.2422	5.0924	2.4597	1.3929		1.4204	5.9992	7.4416	7.2093	5.3795	3.4381	2.1398	1.0839	2.1840
C12	3.4337	2.4520	2.7692	1.3750	4.8021	5.4740	5.0924	3.8311	2.8953	2.4597	1.4204		5.5375	6.5530	5.9889	4.0010	3.9787	3.4299	2.1653	1.0835
H13	2.1694	3.2474	3.4514	4.2133	1.0835	2.1840	3.4381	3.9787	4.0010	5.3795	5.9992	5.5375		2.5027	4.3168	5.0620	3.8720	6.1460	7.0813	6.3730
H14	3.3540	4.8500	3.8378	5.1963	2.1653	1.0839	2.1398	3.4299	5.9889	7.2093	7.4416	6.5530	2.5027		2.4439	4.3168	6.1460	8.1381	8.4971	7.0813
H15	3.8378	5.1963	3.3540	4.8500	3.4299	2.1398	1.0839	2.1653	6.5530	7.4416	7.2093	5.9889	4.3168	2.4439		2.5027	7.0813	8.4971	8.1381	6.1460
H16	3.4514	4.2133	2.1694	3.2474	3.9787	3.4381	2.1840	1.0835	5.5375	5.9992	5.3795	4.0010	5.0620	4.3168	2.5027		6.3730	7.0813	6.1460	3.8720
H17	3.2474	2.1694	4.2133	3.4514	4.0010	5.3795	5.9992	5.5375	1.0835	2.1840	3.4381	3.9787	3.8720	6.1460	7.0813	6.3730		2.5027	4.3168	5.0620
H18	4.8500	3.3540	5.1963	3.8378	5.9889	7.2093	7.4416	6.5530	2.1653	1.0839	2.1398	3.4299	6.1460	8.1381	8.4971	7.0813	2.5027		2.4439	4.3168
H19	5.1963	3.8378	4.8500	3.3540	6.5530	7.4416	7.2093	5.9889	3.4299	2.1398	1.0839	2.1653	7.0813	8.4971	8.1381	6.1460	4.3168	2.4439		2.5027
H20	4.2133	3.4514	3.2474	2.1694	5.5375	5.9992	5.3795	4.0010	3.9787	3.4381	2.1840	1.0835	6.3730	7.0813	6.1460	3.8720	5.0620	4.3168	2.5027

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	147.644
C1	C3	C4	90.000	C1	C3	C8	122.356
C1	C5	C6	115.715	C1	C5	H13	123.436
C2	C1	C3	90.000	C2	C1	C5	147.644
C2	C4	C3	90.000	C2	C4	C12	122.356
C2	C9	C10	115.715	C2	C9	H17	123.436
C3	C1	C5	122.356	C3	C4	C12	147.644
C3	C8	C7	115.715	C3	C8	H16	123.436
C4	C2	C9	122.356	C4	C3	C8	147.644
C4	C12	C11	115.715	C4	C12	H20	123.436
C5	C6	C7	121.929	C5	C6	H14	119.068
C6	C5	H13	120.849	C6	C7	C8	121.929
C6	C7	H15	119.003	C7	C6	H14	119.003
C7	C8	H16	120.849	C8	C7	H15	119.068
C9	C10	C11	121.929	C9	C10	H18	119.068
C10	C9	H17	120.849	C10	C11	C12	121.929
C10	C11	H19	119.003	C11	C10	H18	119.003
C11	C12	H20	120.849	C12	C11	H19	119.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)