CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-461.690800
Energy at 298.15K	-461.698178
HF Energy	-461.095379
Nuclear repulsion energy	590.139096

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3217	0.00
2	A_g	3201	3201	0.00
3	A_g	1715	1715	0.00
4	A_g	1519	1519	0.00
5	A_g	1443	1443	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	862	862	0.00
13	A_u	562	562	0.00
14	A_u	473	473	0.00
15	A_u	146	146	0.00
16	B_1g	920	920	0.00
17	B_1g	862	862	0.00
18	B_1g	634	634	0.00
19	B_1g	453	453	0.00
20	B_1u	3216	3216	58.47
21	B_1u	3200	3200	15.09
22	B_1u	1638	1638	0.24
23	B_1u	1469	1469	38.91
24	B_1u	1323	1323	29.29
25	B_1u	1191	1191	10.70
26	B_1u	1049	1049	0.18
27	B_1u	995	995	18.40
28	B_1u	628	628	4.30
29	B_2g	886	886	0.00
30	B_2g	744	744	0.00
31	B_2g	399	399	0.00
32	B_2g	313	313	0.00
33	B_2u	3210	3210	63.58
34	B_2u	3189	3189	0.17
35	B_2u	1638	1638	1.52
36	B_2u	1489	1489	7.76
37	B_2u	1303	1303	3.24
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	3209	3209	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	567	567	0.00
51	B_3u	887	887	5.85
52	B_3u	738	738	154.01
53	B_3u	367	367	2.77
54	B_3u	101	101	3.52

Unscaled Zero Point Vibrational Energy (zpe) 34388.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34388.7 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=FULL/6-311G*

A	B	C
0.09394	0.02241	0.01810

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

Geometric Data calculated at B2PLYP=FULL/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	4.067
H15	-1.221	4.067
H16	-2.529	1.937
H17	2.529	-1.937
H18	1.221	-4.067
H19	-1.221	-4.067
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	1.4226	2.0736	1.3731	2.3649	2.7513	2.4487	2.7683	3.8735	4.1208	3.4314	2.1681	3.3522	3.8356	3.4491	3.2471	4.8487	5.1946	4.2118
C2	1.5086		2.0736	1.4226	2.7683	3.8735	4.1208	3.4314	1.3731	2.3649	2.7513	2.4487	3.2471	4.8487	5.1946	4.2118	2.1681	3.3522	3.8356	3.4491
C3	1.4226	2.0736		1.5086	2.4487	2.7513	2.3649	1.3731	3.4314	4.1208	3.8735	2.7683	3.4491	3.8356	3.3522	2.1681	4.2118	5.1946	4.8487	3.2471
C4	2.0736	1.4226	1.5086		3.4314	4.1208	3.8735	2.7683	2.4487	2.7513	2.3649	1.3731	4.2118	5.1946	4.8487	3.2471	3.4491	3.8356	3.3522	2.1681
C5	1.3731	2.7683	2.4487	3.4314		1.4185	2.4553	2.8897	3.8301	5.0898	5.4701	4.7979	1.0842	2.1640	3.4264	3.9737	4.0012	5.9867	6.5497	5.5339
C6	2.3649	3.8735	2.7513	4.1208	1.4185		1.3898	2.4553	5.0898	6.2383	6.3912	5.4701	2.1821	1.0846	2.1379	3.4338	5.3780	7.2059	7.4377	5.9960
C7	2.7513	4.1208	2.3649	3.8735	2.4553	1.3898		1.4185	5.4701	6.3912	6.2383	5.0898	3.4338	2.1379	1.0846	2.1821	5.9960	7.4377	7.2059	5.3780
C8	2.4487	3.4314	1.3731	2.7683	2.8897	2.4553	1.4185		4.7979	5.4701	5.0898	3.8301	3.9737	3.4264	2.1640	1.0842	5.5339	6.5497	5.9867	4.0012
C9	2.7683	1.3731	3.4314	2.4487	3.8301	5.0898	5.4701	4.7979		1.4185	2.4553	2.8897	4.0012	5.9867	6.5497	5.5339	1.0842	2.1640	3.4264	3.9737
C10	3.8735	2.3649	4.1208	2.7513	5.0898	6.2383	6.3912	5.4701	1.4185		1.3898	2.4553	5.3780	7.2059	7.4377	5.9960	2.1821	1.0846	2.1379	3.4338
C11	4.1208	2.7513	3.8735	2.3649	5.4701	6.3912	6.2383	5.0898	2.4553	1.3898		1.4185	5.9960	7.4377	7.2059	5.3780	3.4338	2.1379	1.0846	2.1821
C12	3.4314	2.4487	2.7683	1.3731	4.7979	5.4701	5.0898	3.8301	2.8897	2.4553	1.4185		5.5339	6.5497	5.9867	4.0012	3.9737	3.4264	2.1640	1.0842
H13	2.1681	3.2471	3.4491	4.2118	1.0842	2.1821	3.4338	3.9737	4.0012	5.3780	5.9960	5.5339		2.5002	4.3131	5.0576	3.8730	6.1448	7.0789	6.3702
H14	3.3522	4.8487	3.8356	5.1946	2.1640	1.0846	2.1379	3.4264	5.9867	7.2059	7.4377	6.5497	2.5002		2.4423	4.3131	6.1448	8.1350	8.4937	7.0789
H15	3.8356	5.1946	3.3522	4.8487	3.4264	2.1379	1.0846	2.1640	6.5497	7.4377	7.2059	5.9867	4.3131	2.4423		2.5002	7.0789	8.4937	8.1350	6.1448
H16	3.4491	4.2118	2.1681	3.2471	3.9737	3.4338	2.1821	1.0842	5.5339	5.9960	5.3780	4.0012	5.0576	4.3131	2.5002		6.3702	7.0789	6.1448	3.8730
H17	3.2471	2.1681	4.2118	3.4491	4.0012	5.3780	5.9960	5.5339	1.0842	2.1821	3.4338	3.9737	3.8730	6.1448	7.0789	6.3702		2.5002	4.3131	5.0576
H18	4.8487	3.3522	5.1946	3.8356	5.9867	7.2059	7.4377	6.5497	2.1640	1.0846	2.1379	3.4264	6.1448	8.1350	8.4937	7.0789	2.5002		2.4423	4.3131
H19	5.1946	3.8356	4.8487	3.3522	6.5497	7.4377	7.2059	5.9867	3.4264	2.1379	1.0846	2.1640	7.0789	8.4937	8.1350	6.1448	4.3131	2.4423		2.5002
H20	4.2118	3.4491	3.2471	2.1681	5.5339	5.9960	5.3780	4.0012	3.9737	3.4338	2.1821	1.0842	6.3702	7.0789	6.1448	3.8730	5.0576	4.3131	2.5002

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	147.710
C1	C3	C4	90.000	C1	C3	C8	122.290
C1	C5	C6	115.795	C1	C5	H13	123.423
C2	C1	C3	90.000	C2	C1	C5	147.710
C2	C4	C3	90.000	C2	C4	C12	122.290
C2	C9	C10	115.795	C2	C9	H17	123.423
C3	C1	C5	122.290	C3	C4	C12	147.710
C3	C8	C7	115.795	C3	C8	H16	123.423
C4	C2	C9	122.290	C4	C3	C8	147.710
C4	C12	C11	115.795	C4	C12	H20	123.423
C5	C6	C7	121.915	C5	C6	H14	119.059
C6	C5	H13	120.782	C6	C7	C8	121.915
C6	C7	H15	119.025	C7	C6	H14	119.025
C7	C8	H16	120.782	C8	C7	H15	119.059
C9	C10	C11	121.915	C9	C10	H18	119.059
C10	C9	H17	120.782	C10	C11	C12	121.915
C10	C11	H19	119.025	C11	C10	H18	119.025
C11	C12	H20	120.782	C12	C11	H19	119.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

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

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)