CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-461.666076
Energy at 298.15K	-461.673837
HF Energy	-461.045734
Nuclear repulsion energy	591.482435

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3230	0.00
2	A_g	3215	3215	0.00
3	A_g	1722	1722	0.00
4	A_g	1520	1520	0.00
5	A_g	1439	1439	0.00
6	A_g	1200	1200	0.00
7	A_g	1145	1145	0.00
8	A_g	1019	1019	0.00
9	A_g	779	779	0.00
10	A_g	400	400	0.00
11	A_u	961	961	0.00
12	A_u	904	904	0.00
13	A_u	794	794	0.00
14	A_u	588	588	0.00
15	A_u	149	149	0.00
16	B_1g	962	962	0.00
17	B_1g	893	893	0.00
18	B_1g	717	717	0.00
19	B_1g	464	464	0.00
20	B_1u	3229	3229	35.87
21	B_1u	3214	3214	10.39
22	B_1u	1636	1636	0.23
23	B_1u	1464	1464	35.79
24	B_1u	1326	1326	33.77
25	B_1u	1190	1190	9.68
26	B_1u	1048	1048	0.00
27	B_1u	998	998	15.64
28	B_1u	623	623	4.16
29	B_2g	915	915	0.00
30	B_2g	770	770	0.00
31	B_2g	435	435	0.00
32	B_2g	323	323	0.00
33	B_2u	3223	3223	39.54
34	B_2u	3202	3202	0.10
35	B_2u	1638	1638	1.31
36	B_2u	1481	1481	7.06
37	B_2u	1298	1298	2.27
38	B_2u	1153	1153	10.85
39	B_2u	1072	1072	1.54
40	B_2u	731	731	0.26
41	B_2u	213	213	0.63
42	B_3g	3222	3222	0.00
43	B_3g	3202	3202	0.00
44	B_3g	1643	1643	0.00
45	B_3g	1483	1483	0.00
46	B_3g	1310	1310	0.00
47	B_3g	1119	1119	0.00
48	B_3g	996	996	0.00
49	B_3g	607	607	0.00
50	B_3g	568	568	0.00
51	B_3u	912	912	5.73
52	B_3u	760	760	98.78
53	B_3u	377	377	1.65
54	B_3u	106	106	1.99

Unscaled Zero Point Vibrational Energy (zpe) 34793.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34793.8 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/6-31G(2df,p)

A	B	C
0.09420	0.02254	0.01819

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.752
C2	0.711	-0.752
C3	-0.711	0.752
C4	-0.711	-0.752
C5	1.443	1.909
C6	0.693	3.110
C7	-0.693	3.110
C8	-1.443	1.909
C9	1.443	-1.909
C10	0.693	-3.110
C11	-0.693	-3.110
C12	-1.443	-1.909
H13	2.525	1.930
H14	1.219	4.057
H15	-1.219	4.057
H16	-2.525	1.930
H17	2.525	-1.930
H18	1.219	-4.057
H19	-1.219	-4.057
H20	-2.525	-1.930

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		1.5043	1.4215	2.0697	1.3691	2.3581	2.7444	2.4447	2.7600	3.8624	4.1097	3.4235	2.1635	3.3440	3.8273	3.4438	3.2385	4.8362	5.1822	4.2033
C2	1.5043		2.0697	1.4215	2.7600	3.8624	4.1097	3.4235	1.3691	2.3581	2.7444	2.4447	3.2385	4.8362	5.1822	4.2033	2.1635	3.3440	3.8273	3.4438
C3	1.4215	2.0697		1.5043	2.4447	2.7444	2.3581	1.3691	3.4235	4.1097	3.8624	2.7600	3.4438	3.8273	3.3440	2.1635	4.2033	5.1822	4.8362	3.2385
C4	2.0697	1.4215	1.5043		3.4235	4.1097	3.8624	2.7600	2.4447	2.7444	2.3581	1.3691	4.2033	5.1822	4.8362	3.2385	3.4438	3.8273	3.3440	2.1635
C5	1.3691	2.7600	2.4447	3.4235		1.4159	2.4509	2.8859	3.8179	5.0748	5.4549	4.7859	1.0825	2.1600	3.4207	3.9683	3.9889	5.9705	6.5332	5.5215
C6	2.3581	3.8624	2.7444	4.1097	1.4159		1.3867	2.4509	5.0748	6.2204	6.3731	5.4549	2.1790	1.0832	2.1341	3.4280	5.3631	7.1868	7.4183	5.9805
C7	2.7444	4.1097	2.3581	3.8624	2.4509	1.3867		1.4159	5.4549	6.3731	6.2204	5.0748	3.4280	2.1341	1.0832	2.1790	5.9805	7.4183	7.1868	5.3631
C8	2.4447	3.4235	1.3691	2.7600	2.8859	2.4509	1.4159		4.7859	5.4549	5.0748	3.8179	3.9683	3.4207	2.1600	1.0825	5.5215	6.5332	5.9705	3.9889
C9	2.7600	1.3691	3.4235	2.4447	3.8179	5.0748	5.4549	4.7859		1.4159	2.4509	2.8859	3.9889	5.9705	6.5332	5.5215	1.0825	2.1600	3.4207	3.9683
C10	3.8624	2.3581	4.1097	2.7444	5.0748	6.2204	6.3731	5.4549	1.4159		1.3867	2.4509	5.3631	7.1868	7.4183	5.9805	2.1790	1.0832	2.1341	3.4280
C11	4.1097	2.7444	3.8624	2.3581	5.4549	6.3731	6.2204	5.0748	2.4509	1.3867		1.4159	5.9805	7.4183	7.1868	5.3631	3.4280	2.1341	1.0832	2.1790
C12	3.4235	2.4447	2.7600	1.3691	4.7859	5.4549	5.0748	3.8179	2.8859	2.4509	1.4159		5.5215	6.5332	5.9705	3.9889	3.9683	3.4207	2.1600	1.0825
H13	2.1635	3.2385	3.4438	4.2033	1.0825	2.1790	3.4280	3.9683	3.9889	5.3631	5.9805	5.5215		2.4960	4.3062	5.0505	3.8607	6.1285	7.0620	6.3571
H14	3.3440	4.8362	3.8273	5.1822	2.1600	1.0832	2.1341	3.4207	5.9705	7.1868	7.4183	6.5332	2.4960		2.4380	4.3062	6.1285	8.1146	8.4730	7.0620
H15	3.8273	5.1822	3.3440	4.8362	3.4207	2.1341	1.0832	2.1600	6.5332	7.4183	7.1868	5.9705	4.3062	2.4380		2.4960	7.0620	8.4730	8.1146	6.1285
H16	3.4438	4.2033	2.1635	3.2385	3.9683	3.4280	2.1790	1.0825	5.5215	5.9805	5.3631	3.9889	5.0505	4.3062	2.4960		6.3571	7.0620	6.1285	3.8607
H17	3.2385	2.1635	4.2033	3.4438	3.9889	5.3631	5.9805	5.5215	1.0825	2.1790	3.4280	3.9683	3.8607	6.1285	7.0620	6.3571		2.4960	4.3062	5.0505
H18	4.8362	3.3440	5.1822	3.8273	5.9705	7.1868	7.4183	6.5332	2.1600	1.0832	2.1341	3.4207	6.1285	8.1146	8.4730	7.0620	2.4960		2.4380	4.3062
H19	5.1822	3.8273	4.8362	3.3440	6.5332	7.4183	7.1868	5.9705	3.4207	2.1341	1.0832	2.1600	7.0620	8.4730	8.1146	6.1285	4.3062	2.4380		2.4960
H20	4.2033	3.4438	3.2385	2.1635	5.5215	5.9805	5.3631	3.9889	3.9683	3.4280	2.1790	1.0825	6.3571	7.0620	6.1285	3.8607	5.0505	4.3062	2.4960

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	147.668
C1	C3	C4	90.000	C1	C3	C8	122.332
C1	C5	C6	115.703	C1	C5	H13	123.464
C2	C1	C3	90.000	C2	C1	C5	147.668
C2	C4	C3	90.000	C2	C4	C12	122.332
C2	C9	C10	115.703	C2	C9	H17	123.464
C3	C1	C5	122.332	C3	C4	C12	147.668
C3	C8	C7	115.703	C3	C8	H16	123.464
C4	C2	C9	122.332	C4	C3	C8	147.668
C4	C12	C11	115.703	C4	C12	H20	123.464
C5	C6	C7	121.965	C5	C6	H14	119.005
C6	C5	H13	120.833	C6	C7	C8	121.965
C6	C7	H15	119.030	C7	C6	H14	119.030
C7	C8	H16	120.833	C8	C7	H15	119.005
C9	C10	C11	121.965	C9	C10	H18	119.005
C10	C9	H17	120.833	C10	C11	C12	121.965
C10	C11	H19	119.030	C11	C10	H18	119.030
C11	C12	H20	120.833	C12	C11	H19	119.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)