CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-458.811146
Energy at 298.15K
HF Energy	-458.449526
Nuclear repulsion energy	587.052882

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=FULLultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3237	0.00
2	A_g	3219	3219	0.00
3	A_g	1693	1693	0.00
4	A_g	1483	1483	0.00
5	A_g	1444	1444	0.00
6	A_g	1244	1244	0.00
7	A_g	1090	1090	0.00
8	A_g	1005	1005	0.00
9	A_g	781	781	0.00
10	A_g	393	393	0.00
11	A_u	988	988	0.00
12	A_u	896	896	0.00
13	A_u	672	672	0.00
14	A_u	572	572	0.00
15	A_u	152	152	0.00
16	B_1g	988	988	0.00
17	B_1g	894	894	0.00
18	B_1g	714	714	0.00
19	B_1g	460	460	0.00
20	B_1u	3236	3236	30.70
21	B_1u	3218	3218	14.37
22	B_1u	1615	1615	1.54
23	B_1u	1464	1464	40.42
24	B_1u	1295	1295	9.13
25	B_1u	1225	1225	11.80
26	B_1u	1039	1039	0.00
27	B_1u	972	972	15.03
28	B_1u	649	649	3.51
29	B_2g	939	939	0.00
30	B_2g	768	768	0.00
31	B_2g	393	393	0.00
32	B_2g	308	308	0.00
33	B_2u	3230	3230	30.83
34	B_2u	3206	3206	0.60
35	B_2u	1603	1603	0.67
36	B_2u	1501	1501	12.84
37	B_2u	1322	1322	0.40
38	B_2u	1157	1157	8.41
39	B_2u	1089	1089	0.69
40	B_2u	739	739	0.22
41	B_2u	204	204	0.95
42	B_3g	3229	3229	0.00
43	B_3g	3205	3205	0.00
44	B_3g	1643	1643	0.00
45	B_3g	1504	1504	0.00
46	B_3g	1363	1363	0.00
47	B_3g	1125	1125	0.00
48	B_3g	1042	1042	0.00
49	B_3g	637	637	0.00
50	B_3g	569	569	0.00
51	B_3u	938	938	8.28
52	B_3u	760	760	155.53
53	B_3u	384	384	3.94
54	B_3u	97	97	3.97

Unscaled Zero Point Vibrational Energy (zpe) 34795.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34795.6 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 B2PLYP=FULLultrafine/3-21G

A	B	C
0.09323	0.02211	0.01787

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.718	0.767
C2	0.718	-0.767
C3	-0.718	0.767
C4	-0.718	-0.767
C5	1.450	1.928
C6	0.696	3.140
C7	-0.696	3.140
C8	-1.450	1.928
C9	1.450	-1.928
C10	0.696	-3.140
C11	-0.696	-3.140
C12	-1.450	-1.928
H13	2.532	1.950
H14	1.225	4.085
H15	-1.225	4.085
H16	-2.532	1.950
H17	2.532	-1.950
H18	1.225	-4.085
H19	-1.225	-4.085
H20	-2.532	-1.950

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		1.5343	1.4369	2.1021	1.3720	2.3726	2.7622	2.4594	2.7926	3.9068	4.1550	3.4591	2.1650	3.3564	3.8451	3.4588	3.2666	4.8786	5.2269	4.2364
C2	1.5343		2.1021	1.4369	2.7926	3.9068	4.1550	3.4591	1.3720	2.3726	2.7622	2.4594	3.2666	4.8786	5.2269	4.2364	2.1650	3.3564	3.8451	3.4588
C3	1.4369	2.1021		1.5343	2.4594	2.7622	2.3726	1.3720	3.4591	4.1550	3.9068	2.7926	3.4588	3.8451	3.3564	2.1650	4.2364	5.2269	4.8786	3.2666
C4	2.1021	1.4369	1.5343		3.4591	4.1550	3.9068	2.7926	2.4594	2.7622	2.3726	1.3720	4.2364	5.2269	4.8786	3.2666	3.4588	3.8451	3.3564	2.1650
C5	1.3720	2.7926	2.4594	3.4591		1.4269	2.4643	2.8995	3.8560	5.1234	5.5033	4.8245	1.0824	2.1688	3.4360	3.9817	4.0260	6.0173	6.5811	5.5580
C6	2.3726	3.9068	2.7622	4.1550	1.4269		1.3922	2.4643	5.1234	6.2793	6.4318	5.5033	2.1876	1.0832	2.1410	3.4403	5.4105	7.2441	7.4757	6.0269
C7	2.7622	4.1550	2.3726	3.9068	2.4643	1.3922		1.4269	5.5033	6.4318	6.2793	5.1234	3.4403	2.1410	1.0832	2.1876	6.0269	7.4757	7.2441	5.4105
C8	2.4594	3.4591	1.3720	2.7926	2.8995	2.4643	1.4269		4.8245	5.5033	5.1234	3.8560	3.9817	3.4360	2.1688	1.0824	5.5580	6.5811	6.0173	4.0260
C9	2.7926	1.3720	3.4591	2.4594	3.8560	5.1234	5.5033	4.8245		1.4269	2.4643	2.8995	4.0260	6.0173	6.5811	5.5580	1.0824	2.1688	3.4360	3.9817
C10	3.9068	2.3726	4.1550	2.7622	5.1234	6.2793	6.4318	5.5033	1.4269		1.3922	2.4643	5.4105	7.2441	7.4757	6.0269	2.1876	1.0832	2.1410	3.4403
C11	4.1550	2.7622	3.9068	2.3726	5.5033	6.4318	6.2793	5.1234	2.4643	1.3922		1.4269	6.0269	7.4757	7.2441	5.4105	3.4403	2.1410	1.0832	2.1876
C12	3.4591	2.4594	2.7926	1.3720	4.8245	5.5033	5.1234	3.8560	2.8995	2.4643	1.4269		5.5580	6.5811	6.0173	4.0260	3.9817	3.4360	2.1688	1.0824
H13	2.1650	3.2666	3.4588	4.2364	1.0824	2.1876	3.4403	3.9817	4.0260	5.4105	6.0269	5.5580		2.5035	4.3211	5.0638	3.8997	6.1749	7.1087	6.3914
H14	3.3564	4.8786	3.8451	5.2269	2.1688	1.0832	2.1410	3.4360	6.0173	7.2441	7.4757	6.5811	2.5035		2.4496	4.3211	6.1749	8.1702	8.5295	7.1087
H15	3.8451	5.2269	3.3564	4.8786	3.4360	2.1410	1.0832	2.1688	6.5811	7.4757	7.2441	6.0173	4.3211	2.4496		2.5035	7.1087	8.5295	8.1702	6.1749
H16	3.4588	4.2364	2.1650	3.2666	3.9817	3.4403	2.1876	1.0824	5.5580	6.0269	5.4105	4.0260	5.0638	4.3211	2.5035		6.3914	7.1087	6.1749	3.8997
H17	3.2666	2.1650	4.2364	3.4588	4.0260	5.4105	6.0269	5.5580	1.0824	2.1876	3.4403	3.9817	3.8997	6.1749	7.1087	6.3914		2.5035	4.3211	5.0638
H18	4.8786	3.3564	5.2269	3.8451	6.0173	7.2441	7.4757	6.5811	2.1688	1.0832	2.1410	3.4360	6.1749	8.1702	8.5295	7.1087	2.5035		2.4496	4.3211
H19	5.2269	3.8451	4.8786	3.3564	6.5811	7.4757	7.2441	6.0173	3.4360	2.1410	1.0832	2.1688	7.1087	8.5295	8.1702	6.1749	4.3211	2.4496		2.5035
H20	4.2364	3.4588	3.2666	2.1650	5.5580	6.0269	5.4105	4.0260	3.9817	3.4403	2.1876	1.0824	6.3914	7.1087	6.1749	3.8997	5.0638	4.3211	2.5035

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	147.791
C1	C3	C4	90.000	C1	C3	C8	122.209
C1	C5	C6	115.910	C1	C5	H13	123.366
C2	C1	C3	90.000	C2	C1	C5	147.791
C2	C4	C3	90.000	C2	C4	C12	122.209
C2	C9	C10	115.910	C2	C9	H17	123.366
C3	C1	C5	122.209	C3	C4	C12	147.791
C3	C8	C7	115.910	C3	C8	H16	123.366
C4	C2	C9	122.209	C4	C3	C8	147.791
C4	C12	C11	115.910	C4	C12	H20	123.366
C5	C6	C7	121.882	C5	C6	H14	118.905
C6	C5	H13	120.724	C6	C7	C8	121.882
C6	C7	H15	119.213	C7	C6	H14	119.213
C7	C8	H16	120.724	C8	C7	H15	118.905
C9	C10	C11	121.882	C9	C10	H18	118.905
C10	C9	H17	120.724	C10	C11	C12	121.882
C10	C11	H19	119.213	C11	C10	H18	119.213
C11	C12	H20	120.724	C12	C11	H19	118.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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=FULLultrafine/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)