CCCBDB calculation results Page

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

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-460.785829
Energy at 298.15K
HF Energy	-459.140305
Nuclear repulsion energy	591.328841

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 MP3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3057	0.00
2	A_g	3253	3042	0.00
3	A_g	1746	1633	0.00
4	A_g	1527	1428	0.00
5	A_g	1460	1366	0.00
6	A_g	1209	1131	0.00
7	A_g	1140	1066	0.00
8	A_g	1020	954	0.00
9	A_g	792	741	0.00
10	A_g	403	377	0.00
11	A_u	745	696	0.00
12	A_u	709	663	0.00
13	A_u	117	109	0.00
14	A_u	1069i	999i	0.00
15	A_u	2617i	2447i	0.00
16	B_1g	790	738	0.00
17	B_1g	695	650	0.00
18	B_1g	255i	238i	0.00
19	B_1g	1638i	1532i	0.00
20	B_1u	3268	3057	30.66
21	B_1u	3252	3041	18.62
22	B_1u	1676	1567	0.39
23	B_1u	1491	1394	37.74
24	B_1u	1279	1196	21.09
25	B_1u	1182	1105	23.51
26	B_1u	1066	997	0.12
27	B_1u	982	918	37.68
28	B_1u	634	593	2.73
29	B_2g	644	602	0.00
30	B_2g	615	575	0.00
31	B_2g	199	186	0.00
32	B_2g	568i	532i	0.00
33	B_2u	3264	3052	38.85
34	B_2u	3239	3029	0.67
35	B_2u	1687	1577	1.04
36	B_2u	1504	1407	6.00
37	B_2u	1319	1234	2.13
38	B_2u	1164	1089	11.07
39	B_2u	1086	1015	0.37
40	B_2u	742	694	0.59
41	B_2u	213	199	0.63
42	B_3g	3263	3052	0.00
43	B_3g	3238	3029	0.00
44	B_3g	1693	1583	0.00
45	B_3g	1507	1410	0.00
46	B_3g	1332	1246	0.00
47	B_3g	1127	1054	0.00
48	B_3g	994	929	0.00
49	B_3g	613	573	0.00
50	B_3g	568	531	0.00
51	B_3u	669	626	161.83
52	B_3u	633	592	0.54
53	B_3u	116	109	2.43
54	B_3u	234i	219i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 29374.1 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 27470.7 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 MP3/TZVP

A	B	C
0.09420	0.02252	0.01817

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

Geometric Data calculated at MP3/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.756
C2	0.711	-0.756
C3	-0.711	0.756
C4	-0.711	-0.756
C5	1.444	1.908
C6	0.692	3.113
C7	-0.692	3.113
C8	-1.444	1.908
C9	1.444	-1.908
C10	0.692	-3.113
C11	-0.692	-3.113
C12	-1.444	-1.908
H13	2.524	1.928
H14	1.216	4.058
H15	-1.216	4.058
H16	-2.524	1.928
H17	2.524	-1.928
H18	1.216	-4.058
H19	-1.216	-4.058
H20	-2.524	-1.928

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		1.5114	1.4215	2.0748	1.3660	2.3569	2.7426	2.4437	2.7630	3.8683	4.1146	3.4263	2.1596	3.3410	3.8234	3.4410	3.2392	4.8404	5.1851	4.2034
C2	1.5114		2.0748	1.4215	2.7630	3.8683	4.1146	3.4263	1.3660	2.3569	2.7426	2.4437	3.2392	4.8404	5.1851	4.2034	2.1596	3.3410	3.8234	3.4410
C3	1.4215	2.0748		1.5114	2.4437	2.7426	2.3569	1.3660	3.4263	4.1146	3.8683	2.7630	3.4410	3.8234	3.3410	2.1596	4.2034	5.1851	4.8404	3.2392
C4	2.0748	1.4215	1.5114		3.4263	4.1146	3.8683	2.7630	2.4437	2.7426	2.3569	1.3660	4.2034	5.1851	4.8404	3.2392	3.4410	3.8234	3.3410	2.1596
C5	1.3660	2.7630	2.4437	3.4263		1.4199	2.4520	2.8881	3.8165	5.0768	5.4562	4.7860	1.0805	2.1622	3.4201	3.9684	3.9856	5.9709	6.5325	5.5196
C6	2.3569	3.8683	2.7426	4.1146	1.4199		1.3836	2.4520	5.0768	6.2251	6.3770	5.4562	2.1819	1.0812	2.1291	3.4272	5.3635	7.1899	7.4202	5.9793
C7	2.7426	4.1146	2.3569	3.8683	2.4520	1.3836		1.4199	5.4562	6.3770	6.2251	5.0768	3.4272	2.1291	1.0812	2.1819	5.9793	7.4202	7.1899	5.3635
C8	2.4437	3.4263	1.3660	2.7630	2.8881	2.4520	1.4199		4.7860	5.4562	5.0768	3.8165	3.9684	3.4201	2.1622	1.0805	5.5196	6.5325	5.9709	3.9856
C9	2.7630	1.3660	3.4263	2.4437	3.8165	5.0768	5.4562	4.7860		1.4199	2.4520	2.8881	3.9856	5.9709	6.5325	5.5196	1.0805	2.1622	3.4201	3.9684
C10	3.8683	2.3569	4.1146	2.7426	5.0768	6.2251	6.3770	5.4562	1.4199		1.3836	2.4520	5.3635	7.1899	7.4202	5.9793	2.1819	1.0812	2.1291	3.4272
C11	4.1146	2.7426	3.8683	2.3569	5.4562	6.3770	6.2251	5.0768	2.4520	1.3836		1.4199	5.9793	7.4202	7.1899	5.3635	3.4272	2.1291	1.0812	2.1819
C12	3.4263	2.4437	2.7630	1.3660	4.7860	5.4562	5.0768	3.8165	2.8881	2.4520	1.4199		5.5196	6.5325	5.9709	3.9856	3.9684	3.4201	2.1622	1.0805
H13	2.1596	3.2392	3.4410	4.2034	1.0805	2.1819	3.4272	3.9684	3.9856	5.3635	5.9793	5.5196		2.4999	4.3040	5.0486	3.8565	6.1279	7.0587	6.3530
H14	3.3410	4.8404	3.8234	5.1851	2.1622	1.0812	2.1291	3.4201	5.9709	7.1899	7.4202	6.5325	2.4999		2.4314	4.3040	6.1279	8.1166	8.4729	7.0587
H15	3.8234	5.1851	3.3410	4.8404	3.4201	2.1291	1.0812	2.1622	6.5325	7.4202	7.1899	5.9709	4.3040	2.4314		2.4999	7.0587	8.4729	8.1166	6.1279
H16	3.4410	4.2034	2.1596	3.2392	3.9684	3.4272	2.1819	1.0805	5.5196	5.9793	5.3635	3.9856	5.0486	4.3040	2.4999		6.3530	7.0587	6.1279	3.8565
H17	3.2392	2.1596	4.2034	3.4410	3.9856	5.3635	5.9793	5.5196	1.0805	2.1819	3.4272	3.9684	3.8565	6.1279	7.0587	6.3530		2.4999	4.3040	5.0486
H18	4.8404	3.3410	5.1851	3.8234	5.9709	7.1899	7.4202	6.5325	2.1622	1.0812	2.1291	3.4201	6.1279	8.1166	8.4729	7.0587	2.4999		2.4314	4.3040
H19	5.1851	3.8234	4.8404	3.3410	6.5325	7.4202	7.1899	5.9709	3.4201	2.1291	1.0812	2.1622	7.0587	8.4729	8.1166	6.1279	4.3040	2.4314		2.4999
H20	4.2034	3.4410	3.2392	2.1596	5.5196	5.9793	5.3635	3.9856	3.9684	3.4272	2.1819	1.0805	6.3530	7.0587	6.1279	3.8565	5.0486	4.3040	2.4999

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	147.535
C1	C3	C4	90.000	C1	C3	C8	122.465
C1	C5	C6	115.545	C1	C5	H13	123.526
C2	C1	C3	90.000	C2	C1	C5	147.535
C2	C4	C3	90.000	C2	C4	C12	122.465
C2	C9	C10	115.545	C2	C9	H17	123.526
C3	C1	C5	122.465	C3	C4	C12	147.535
C3	C8	C7	115.545	C3	C8	H16	123.526
C4	C2	C9	122.465	C4	C3	C8	147.535
C4	C12	C11	115.545	C4	C12	H20	123.526
C5	C6	C7	121.990	C5	C6	H14	119.027
C6	C5	H13	120.929	C6	C7	C8	121.990
C6	C7	H15	118.983	C7	C6	H14	118.983
C7	C8	H16	120.929	C8	C7	H15	119.027
C9	C10	C11	121.990	C9	C10	H18	119.027
C10	C9	H17	120.929	C10	C11	C12	121.990
C10	C11	H19	118.983	C11	C10	H18	118.983
C11	C12	H20	120.929	C12	C11	H19	119.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)