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(2df,p)

	hartrees
Energy at 0K	-460.946218
Energy at 298.15K	-460.953869
HF Energy	-459.054927
Nuclear repulsion energy	592.542443

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3066	0.00
2	A_g	3246	3051	0.00
3	A_g	1745	1640	0.00
4	A_g	1555	1461	0.00
5	A_g	1441	1355	0.00
6	A_g	1218	1145	0.00
7	A_g	1169	1099	0.00
8	A_g	1025	963	0.00
9	A_g	776	729	0.00
10	A_g	400	376	0.00
11	A_u	948	891	0.00
12	A_u	894	841	0.00
13	A_u	716	673	0.00
14	A_u	583	548	0.00
15	A_u	147	138	0.00
16	B_1g	950	893	0.00
17	B_1g	888	835	0.00
18	B_1g	698	656	0.00
19	B_1g	456	428	0.00
20	B_1u	3261	3065	21.38
21	B_1u	3246	3051	5.07
22	B_1u	1637	1539	0.02
23	B_1u	1463	1375	42.62
24	B_1u	1429	1343	16.36
25	B_1u	1197	1125	5.07
26	B_1u	1047	984	0.26
27	B_1u	1010	949	8.17
28	B_1u	615	578	4.57
29	B_2g	908	853	0.00
30	B_2g	767	721	0.00
31	B_2g	418	393	0.00
32	B_2g	320	300	0.00
33	B_2u	3255	3059	20.65
34	B_2u	3235	3041	0.00
35	B_2u	1642	1543	1.22
36	B_2u	1483	1394	7.36
37	B_2u	1296	1218	3.21
38	B_2u	1161	1092	10.91
39	B_2u	1070	1006	2.31
40	B_2u	726	682	0.21
41	B_2u	211	199	0.74
42	B_3g	3254	3058	0.00
43	B_3g	3235	3040	0.00
44	B_3g	1637	1539	0.00
45	B_3g	1482	1393	0.00
46	B_3g	1299	1221	0.00
47	B_3g	1129	1061	0.00
48	B_3g	987	927	0.00
49	B_3g	597	561	0.00
50	B_3g	560	526	0.00
51	B_3u	907	852	5.25
52	B_3u	758	713	105.73
53	B_3u	371	348	2.00
54	B_3u	99	93	2.32

Unscaled Zero Point Vibrational Energy (zpe) 34913.7 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 32815.3 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(2df,p)

A	B	C
0.09427	0.02266	0.01827

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.708	0.750
C2	0.708	-0.750
C3	-0.708	0.750
C4	-0.708	-0.750
C5	1.443	1.906
C6	0.694	3.101
C7	-0.694	3.101
C8	-1.443	1.906
C9	1.443	-1.906
C10	0.694	-3.101
C11	-0.694	-3.101
C12	-1.443	-1.906
H13	2.525	1.926
H14	1.217	4.049
H15	-1.217	4.049
H16	-2.525	1.926
H17	2.525	-1.926
H18	1.217	-4.049
H19	-1.217	-4.049
H20	-2.525	-1.926

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		1.4991	1.4168	2.0627	1.3701	2.3512	2.7379	2.4424	2.7554	3.8503	4.0979	3.4177	2.1639	3.3385	3.8201	3.4404	3.2335	4.8255	5.1704	4.1964
C2	1.4991		2.0627	1.4168	2.7554	3.8503	4.0979	3.4177	1.3701	2.3512	2.7379	2.4424	3.2335	4.8255	5.1704	4.1964	2.1639	3.3385	3.8201	3.4404
C3	1.4168	2.0627		1.4991	2.4424	2.7379	2.3512	1.3701	3.4177	4.0979	3.8503	2.7554	3.4404	3.8201	3.3385	2.1639	4.1964	5.1704	4.8255	3.2335
C4	2.0627	1.4168	1.4991		3.4177	4.0979	3.8503	2.7554	2.4424	2.7379	2.3512	1.3701	4.1964	5.1704	4.8255	3.2335	3.4404	3.8201	3.3385	2.1639
C5	1.3701	2.7554	2.4424	3.4177		1.4095	2.4484	2.8856	3.8125	5.0625	5.4440	4.7814	1.0822	2.1548	3.4154	3.9676	3.9817	5.9596	6.5222	5.5158
C6	2.3512	3.8503	2.7379	4.0979	1.4095		1.3890	2.4484	5.0625	6.2014	6.3551	5.4440	2.1751	1.0827	2.1336	3.4270	5.3492	7.1689	7.4008	5.9689
C7	2.7379	4.0979	2.3512	3.8503	2.4484	1.3890		1.4095	5.4440	6.3551	6.2014	5.0625	3.4270	2.1336	1.0827	2.1751	5.9689	7.4008	7.1689	5.3492
C8	2.4424	3.4177	1.3701	2.7554	2.8856	2.4484	1.4095		4.7814	5.4440	5.0625	3.8125	3.9676	3.4154	2.1548	1.0822	5.5158	6.5222	5.9596	3.9817
C9	2.7554	1.3701	3.4177	2.4424	3.8125	5.0625	5.4440	4.7814		1.4095	2.4484	2.8856	3.9817	5.9596	6.5222	5.5158	1.0822	2.1548	3.4154	3.9676
C10	3.8503	2.3512	4.0979	2.7379	5.0625	6.2014	6.3551	5.4440	1.4095		1.3890	2.4484	5.3492	7.1689	7.4008	5.9689	2.1751	1.0827	2.1336	3.4270
C11	4.0979	2.7379	3.8503	2.3512	5.4440	6.3551	6.2014	5.0625	2.4484	1.3890		1.4095	5.9689	7.4008	7.1689	5.3492	3.4270	2.1336	1.0827	2.1751
C12	3.4177	2.4424	2.7554	1.3701	4.7814	5.4440	5.0625	3.8125	2.8856	2.4484	1.4095		5.5158	6.5222	5.9596	3.9817	3.9676	3.4154	2.1548	1.0822
H13	2.1639	3.2335	3.4404	4.1964	1.0822	2.1751	3.4270	3.9676	3.9817	5.3492	5.9689	5.5158		2.4941	4.3021	5.0496	3.8512	6.1162	7.0495	6.3506
H14	3.3385	4.8255	3.8201	5.1704	2.1548	1.0827	2.1336	3.4154	5.9596	7.1689	7.4008	6.5222	2.4941		2.4334	4.3021	6.1162	8.0982	8.4559	7.0495
H15	3.8201	5.1704	3.3385	4.8255	3.4154	2.1336	1.0827	2.1548	6.5222	7.4008	7.1689	5.9596	4.3021	2.4334		2.4941	7.0495	8.4559	8.0982	6.1162
H16	3.4404	4.1964	2.1639	3.2335	3.9676	3.4270	2.1751	1.0822	5.5158	5.9689	5.3492	3.9817	5.0496	4.3021	2.4941		6.3506	7.0495	6.1162	3.8512
H17	3.2335	2.1639	4.1964	3.4404	3.9817	5.3492	5.9689	5.5158	1.0822	2.1751	3.4270	3.9676	3.8512	6.1162	7.0495	6.3506		2.4941	4.3021	5.0496
H18	4.8255	3.3385	5.1704	3.8201	5.9596	7.1689	7.4008	6.5222	2.1548	1.0827	2.1336	3.4154	6.1162	8.0982	8.4559	7.0495	2.4941		2.4334	4.3021
H19	5.1704	3.8201	4.8255	3.3385	6.5222	7.4008	7.1689	5.9596	3.4154	2.1336	1.0827	2.1548	7.0495	8.4559	8.0982	6.1162	4.3021	2.4334		2.4941
H20	4.1964	3.4404	3.2335	2.1639	5.5158	5.9689	5.3492	3.9817	3.9676	3.4270	2.1751	1.0822	6.3506	7.0495	6.1162	3.8512	5.0496	4.3021	2.4941

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	147.588
C1	C3	C4	90.000	C1	C3	C8	122.412
C1	C5	C6	115.523	C1	C5	H13	123.437
C2	C1	C3	90.000	C2	C1	C5	147.588
C2	C4	C3	90.000	C2	C4	C12	122.412
C2	C9	C10	115.523	C2	C9	H17	123.437
C3	C1	C5	122.412	C3	C4	C12	147.588
C3	C8	C7	115.523	C3	C8	H16	123.437
C4	C2	C9	122.412	C4	C3	C8	147.588
C4	C12	C11	115.523	C4	C12	H20	123.437
C5	C6	C7	122.066	C5	C6	H14	119.095
C6	C5	H13	121.040	C6	C7	C8	122.066
C6	C7	H15	118.839	C7	C6	H14	118.839
C7	C8	H16	121.040	C8	C7	H15	119.095
C9	C10	C11	122.066	C9	C10	H18	119.095
C10	C9	H17	121.040	C10	C11	C12	122.066
C10	C11	H19	118.839	C11	C10	H18	118.839
C11	C12	H20	121.040	C12	C11	H19	119.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2=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: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)