CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-461.690782
Energy at 298.15K
HF Energy	-461.095360
Nuclear repulsion energy	590.136011

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3216	0.00
2	A_g	3200	3200	0.00
3	A_g	1715	1715	0.00
4	A_g	1519	1519	0.00
5	A_g	1442	1442	0.00
6	A_g	1201	1201	0.00
7	A_g	1145	1145	0.00
8	A_g	1018	1018	0.00
9	A_g	781	781	0.00
10	A_g	400	400	0.00
11	A_u	919	919	0.00
12	A_u	861	861	0.00
13	A_u	562	562	0.00
14	A_u	474	474	0.00
15	A_u	145	145	0.00
16	B_1g	920	920	0.00
17	B_1g	861	861	0.00
18	B_1g	634	634	0.00
19	B_1g	454	454	0.00
20	B_1u	3215	3215	58.50
21	B_1u	3199	3199	15.02
22	B_1u	1638	1638	0.24
23	B_1u	1469	1469	38.79
24	B_1u	1323	1323	29.32
25	B_1u	1191	1191	10.69
26	B_1u	1048	1048	0.18
27	B_1u	995	995	18.40
28	B_1u	628	628	4.30
29	B_2g	885	885	0.00
30	B_2g	744	744	0.00
31	B_2g	398	398	0.00
32	B_2g	313	313	0.00
33	B_2u	3209	3209	63.58
34	B_2u	3188	3188	0.16
35	B_2u	1637	1637	1.52
36	B_2u	1489	1489	7.75
37	B_2u	1303	1303	3.25
38	B_2u	1155	1155	11.88
39	B_2u	1077	1077	0.78
40	B_2u	735	735	0.37
41	B_2u	213	213	0.83
42	B_3g	3208	3208	0.00
43	B_3g	3188	3188	0.00
44	B_3g	1645	1645	0.00
45	B_3g	1491	1491	0.00
46	B_3g	1320	1320	0.00
47	B_3g	1120	1120	0.00
48	B_3g	1004	1004	0.00
49	B_3g	612	612	0.00
50	B_3g	566	566	0.00
51	B_3u	887	887	5.53
52	B_3u	738	738	154.28
53	B_3u	366	366	2.82
54	B_3u	99	99	3.52

Unscaled Zero Point Vibrational Energy (zpe) 34379.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34379.7 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/6-311G*

A	B	C
0.09394	0.02241	0.01809

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.754
C2	0.711	-0.754
C3	-0.711	0.754
C4	-0.711	-0.754
C5	1.445	1.915
C6	0.695	3.119
C7	-0.695	3.119
C8	-1.445	1.915
C9	1.445	-1.915
C10	0.695	-3.119
C11	-0.695	-3.119
C12	-1.445	-1.915
H13	2.529	1.937
H14	1.221	4.068
H15	-1.221	4.068
H16	-2.529	1.937
H17	2.529	-1.937
H18	1.221	-4.068
H19	-1.221	-4.068
H20	-2.529	-1.937

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		1.5086	1.4227	2.0736	1.3731	2.3649	2.7514	2.4488	2.7684	3.8735	4.1208	3.4314	2.1682	3.3522	3.8356	3.4491	3.2472	4.8487	5.1947	4.2118
C2	1.5086		2.0736	1.4227	2.7684	3.8735	4.1208	3.4314	1.3731	2.3649	2.7514	2.4488	3.2472	4.8487	5.1947	4.2118	2.1682	3.3522	3.8356	3.4491
C3	1.4227	2.0736		1.5086	2.4488	2.7514	2.3649	1.3731	3.4314	4.1208	3.8735	2.7684	3.4491	3.8356	3.3522	2.1682	4.2118	5.1947	4.8487	3.2472
C4	2.0736	1.4227	1.5086		3.4314	4.1208	3.8735	2.7684	2.4488	2.7514	2.3649	1.3731	4.2118	5.1947	4.8487	3.2472	3.4491	3.8356	3.3522	2.1682
C5	1.3731	2.7684	2.4488	3.4314		1.4185	2.4553	2.8896	3.8302	5.0898	5.4701	4.7980	1.0842	2.1640	3.4264	3.9737	4.0013	5.9868	6.5497	5.5340
C6	2.3649	3.8735	2.7514	4.1208	1.4185		1.3899	2.4553	5.0898	6.2383	6.3913	5.4701	2.1821	1.0846	2.1379	3.4338	5.3781	7.2059	7.4377	5.9961
C7	2.7514	4.1208	2.3649	3.8735	2.4553	1.3899		1.4185	5.4701	6.3913	6.2383	5.0898	3.4338	2.1379	1.0846	2.1821	5.9961	7.4377	7.2059	5.3781
C8	2.4488	3.4314	1.3731	2.7684	2.8896	2.4553	1.4185		4.7980	5.4701	5.0898	3.8302	3.9737	3.4264	2.1640	1.0842	5.5340	6.5497	5.9868	4.0013
C9	2.7684	1.3731	3.4314	2.4488	3.8302	5.0898	5.4701	4.7980		1.4185	2.4553	2.8896	4.0013	5.9868	6.5497	5.5340	1.0842	2.1640	3.4264	3.9737
C10	3.8735	2.3649	4.1208	2.7514	5.0898	6.2383	6.3913	5.4701	1.4185		1.3899	2.4553	5.3781	7.2059	7.4377	5.9961	2.1821	1.0846	2.1379	3.4338
C11	4.1208	2.7514	3.8735	2.3649	5.4701	6.3913	6.2383	5.0898	2.4553	1.3899		1.4185	5.9961	7.4377	7.2059	5.3781	3.4338	2.1379	1.0846	2.1821
C12	3.4314	2.4488	2.7684	1.3731	4.7980	5.4701	5.0898	3.8302	2.8896	2.4553	1.4185		5.5340	6.5497	5.9868	4.0013	3.9737	3.4264	2.1640	1.0842
H13	2.1682	3.2472	3.4491	4.2118	1.0842	2.1821	3.4338	3.9737	4.0013	5.3781	5.9961	5.5340		2.5001	4.3131	5.0576	3.8732	6.1449	7.0790	6.3703
H14	3.3522	4.8487	3.8356	5.1947	2.1640	1.0846	2.1379	3.4264	5.9868	7.2059	7.4377	6.5497	2.5001		2.4423	4.3131	6.1449	8.1350	8.4937	7.0790
H15	3.8356	5.1947	3.3522	4.8487	3.4264	2.1379	1.0846	2.1640	6.5497	7.4377	7.2059	5.9868	4.3131	2.4423		2.5001	7.0790	8.4937	8.1350	6.1449
H16	3.4491	4.2118	2.1682	3.2472	3.9737	3.4338	2.1821	1.0842	5.5340	5.9961	5.3781	4.0013	5.0576	4.3131	2.5001		6.3703	7.0790	6.1449	3.8732
H17	3.2472	2.1682	4.2118	3.4491	4.0013	5.3781	5.9961	5.5340	1.0842	2.1821	3.4338	3.9737	3.8732	6.1449	7.0790	6.3703		2.5001	4.3131	5.0576
H18	4.8487	3.3522	5.1947	3.8356	5.9868	7.2059	7.4377	6.5497	2.1640	1.0846	2.1379	3.4264	6.1449	8.1350	8.4937	7.0790	2.5001		2.4423	4.3131
H19	5.1947	3.8356	4.8487	3.3522	6.5497	7.4377	7.2059	5.9868	3.4264	2.1379	1.0846	2.1640	7.0790	8.4937	8.1350	6.1449	4.3131	2.4423		2.5001
H20	4.2118	3.4491	3.2472	2.1682	5.5340	5.9961	5.3781	4.0013	3.9737	3.4338	2.1821	1.0842	6.3703	7.0790	6.1449	3.8732	5.0576	4.3131	2.5001

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	147.711
C1	C3	C4	90.000	C1	C3	C8	122.289
C1	C5	C6	115.796	C1	C5	H13	123.425
C2	C1	C3	90.000	C2	C1	C5	147.711
C2	C4	C3	90.000	C2	C4	C12	122.289
C2	C9	C10	115.796	C2	C9	H17	123.425
C3	C1	C5	122.289	C3	C4	C12	147.711
C3	C8	C7	115.796	C3	C8	H16	123.425
C4	C2	C9	122.289	C4	C3	C8	147.711
C4	C12	C11	115.796	C4	C12	H20	123.425
C5	C6	C7	121.915	C5	C6	H14	119.060
C6	C5	H13	120.779	C6	C7	C8	121.915
C6	C7	H15	119.025	C7	C6	H14	119.025
C7	C8	H16	120.779	C8	C7	H15	119.060
C9	C10	C11	121.915	C9	C10	H18	119.060
C10	C9	H17	120.779	C10	C11	C12	121.915
C10	C11	H19	119.025	C11	C10	H18	119.025
C11	C12	H20	120.779	C12	C11	H19	119.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)