CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-460.651448
Energy at 298.15K
HF Energy	-459.026644
Nuclear repulsion energy	590.696889

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3280	3064	0.00
2	A_g	3264	3050	0.00
3	A_g	1746	1632	0.00
4	A_g	1569	1466	0.00
5	A_g	1465	1369	0.00
6	A_g	1226	1145	0.00
7	A_g	1185	1107	0.00
8	A_g	1036	968	0.00
9	A_g	785	734	0.00
10	A_g	403	376	0.00
11	A_u	895	836	0.00
12	A_u	858	802	0.00
13	A_u	504	471	0.00
14	A_u	142	133	0.00
15	A_u	538i	503i	0.00
16	B_1g	902	842	0.00
17	B_1g	858	802	0.00
18	B_1g	444	415	0.00
19	B_1g	431	403	0.00
20	B_1u	3279	3064	42.56
21	B_1u	3263	3049	8.37
22	B_1u	1661	1552	0.03
23	B_1u	1491	1394	34.52
24	B_1u	1424	1331	25.95
25	B_1u	1212	1132	6.22
26	B_1u	1062	992	0.14
27	B_1u	1018	951	8.54
28	B_1u	626	585	4.32
29	B_2g	861	804	0.00
30	B_2g	742	693	0.00
31	B_2g	353	330	0.00
32	B_2g	311	291	0.00
33	B_2u	3272	3057	39.77
34	B_2u	3253	3040	0.00
35	B_2u	1664	1555	1.36
36	B_2u	1510	1411	6.20
37	B_2u	1318	1232	2.54
38	B_2u	1174	1097	10.05
39	B_2u	1087	1016	2.19
40	B_2u	738	689	0.23
41	B_2u	214	200	0.75
42	B_3g	3271	3057	0.00
43	B_3g	3253	3039	0.00
44	B_3g	1662	1553	0.00
45	B_3g	1511	1412	0.00
46	B_3g	1325	1238	0.00
47	B_3g	1142	1067	0.00
48	B_3g	999	933	0.00
49	B_3g	613	572	0.00
50	B_3g	562	525	0.00
51	B_3u	865	809	3.10
52	B_3u	741	693	118.56
53	B_3u	345	323	1.20
54	B_3u	99	93	2.32

Unscaled Zero Point Vibrational Energy (zpe) 34187.8 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 31945.1 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 MP2=FULL/6-31G**

A	B	C
0.09378	0.02249	0.01814

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.752
C2	0.710	-0.752
C3	-0.710	0.752
C4	-0.710	-0.752
C5	1.447	1.914
C6	0.697	3.112
C7	-0.697	3.112
C8	-1.447	1.914
C9	1.447	-1.914
C10	0.697	-3.112
C11	-0.697	-3.112
C12	-1.447	-1.914
H13	2.529	1.933
H14	1.218	4.060
H15	-1.218	4.060
H16	-2.529	1.933
H17	2.529	-1.933
H18	1.218	-4.060
H19	-1.218	-4.060
H20	-2.529	-1.933

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		1.5048	1.4195	2.0687	1.3757	2.3598	2.7471	2.4497	2.7663	3.8646	4.1126	3.4294	2.1685	3.3467	3.8287	3.4470	3.2433	4.8395	5.1845	4.2070
C2	1.5048		2.0687	1.4195	2.7663	3.8646	4.1126	3.4294	1.3757	2.3598	2.7471	2.4497	3.2433	4.8395	5.1845	4.2070	2.1685	3.3467	3.8287	3.4470
C3	1.4195	2.0687		1.5048	2.4497	2.7471	2.3598	1.3757	3.4294	4.1126	3.8646	2.7663	3.4470	3.8287	3.3467	2.1685	4.2070	5.1845	4.8395	3.2433
C4	2.0687	1.4195	1.5048		3.4294	4.1126	3.8646	2.7663	2.4497	2.7471	2.3598	1.3757	4.2070	5.1845	4.8395	3.2433	3.4470	3.8287	3.3467	2.1685
C5	1.3757	2.7663	2.4497	3.4294		1.4139	2.4561	2.8942	3.8276	5.0817	5.4641	4.7986	1.0819	2.1586	3.4222	3.9760	3.9958	5.9784	6.5417	5.5321
C6	2.3598	3.8646	2.7471	4.1126	1.4139		1.3936	2.4561	5.0817	6.2244	6.3785	5.4641	2.1789	1.0820	2.1369	3.4345	5.3673	7.1914	7.4237	5.9880
C7	2.7471	4.1126	2.3598	3.8646	2.4561	1.3936		1.4139	5.4641	6.3785	6.2244	5.0817	3.4345	2.1369	1.0820	2.1789	5.9880	7.4237	7.1914	5.3673
C8	2.4497	3.4294	1.3757	2.7663	2.8942	2.4561	1.4139		4.7986	5.4641	5.0817	3.8276	3.9760	3.4222	2.1586	1.0819	5.5321	6.5417	5.9784	3.9958
C9	2.7663	1.3757	3.4294	2.4497	3.8276	5.0817	5.4641	4.7986		1.4139	2.4561	2.8942	3.9958	5.9784	6.5417	5.5321	1.0819	2.1586	3.4222	3.9760
C10	3.8646	2.3598	4.1126	2.7471	5.0817	6.2244	6.3785	5.4641	1.4139		1.3936	2.4561	5.3673	7.1914	7.4237	5.9880	2.1789	1.0820	2.1369	3.4345
C11	4.1126	2.7471	3.8646	2.3598	5.4641	6.3785	6.2244	5.0817	2.4561	1.3936		1.4139	5.9880	7.4237	7.1914	5.3673	3.4345	2.1369	1.0820	2.1789
C12	3.4294	2.4497	2.7663	1.3757	4.7986	5.4641	5.0817	3.8276	2.8942	2.4561	1.4139		5.5321	6.5417	5.9784	3.9958	3.9760	3.4222	2.1586	1.0819
H13	2.1685	3.2433	3.4470	4.2070	1.0819	2.1789	3.4345	3.9760	3.9958	5.3673	5.9880	5.5321		2.4988	4.3089	5.0577	3.8655	6.1346	7.0680	6.3657
H14	3.3467	4.8395	3.8287	5.1845	2.1586	1.0820	2.1369	3.4222	5.9784	7.1914	7.4237	6.5417	2.4988		2.4365	4.3089	6.1346	8.1205	8.4782	7.0680
H15	3.8287	5.1845	3.3467	4.8395	3.4222	2.1369	1.0820	2.1586	6.5417	7.4237	7.1914	5.9784	4.3089	2.4365		2.4988	7.0680	8.4782	8.1205	6.1346
H16	3.4470	4.2070	2.1685	3.2433	3.9760	3.4345	2.1789	1.0819	5.5321	5.9880	5.3673	3.9958	5.0577	4.3089	2.4988		6.3657	7.0680	6.1346	3.8655
H17	3.2433	2.1685	4.2070	3.4470	3.9958	5.3673	5.9880	5.5321	1.0819	2.1789	3.4345	3.9760	3.8655	6.1346	7.0680	6.3657		2.4988	4.3089	5.0577
H18	4.8395	3.3467	5.1845	3.8287	5.9784	7.1914	7.4237	6.5417	2.1586	1.0820	2.1369	3.4222	6.1346	8.1205	8.4782	7.0680	2.4988		2.4365	4.3089
H19	5.1845	3.8287	4.8395	3.3467	6.5417	7.4237	7.1914	5.9784	3.4222	2.1369	1.0820	2.1586	7.0680	8.4782	8.1205	6.1346	4.3089	2.4365		2.4988
H20	4.2070	3.4470	3.2433	2.1685	5.5321	5.9880	5.3673	3.9958	3.9760	3.4345	2.1789	1.0819	6.3657	7.0680	6.1346	3.8655	5.0577	4.3089	2.4988

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	147.590
C1	C3	C4	90.000	C1	C3	C8	122.410
C1	C5	C6	115.538	C1	C5	H13	123.414
C2	C1	C3	90.000	C2	C1	C5	147.590
C2	C4	C3	90.000	C2	C4	C12	122.410
C2	C9	C10	115.538	C2	C9	H17	123.414
C3	C1	C5	122.410	C3	C4	C12	147.590
C3	C8	C7	115.538	C3	C8	H16	123.414
C4	C2	C9	122.410	C4	C3	C8	147.590
C4	C12	C11	115.538	C4	C12	H20	123.414
C5	C6	C7	122.051	C5	C6	H14	119.136
C6	C5	H13	121.047	C6	C7	C8	122.051
C6	C7	H15	118.813	C7	C6	H14	118.813
C7	C8	H16	121.047	C8	C7	H15	119.136
C9	C10	C11	122.051	C9	C10	H18	119.136
C10	C9	H17	121.047	C10	C11	C12	122.051
C10	C11	H19	118.813	C11	C10	H18	118.813
C11	C12	H20	121.047	C12	C11	H19	119.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)