CCCBDB calculation results Page

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

Energy calculated at MP4/cc-pVDZ

	hartrees
Energy at 0K	-460.733185
Energy at 298.15K	-460.740360
HF Energy	-459.039987
Nuclear repulsion energy	583.624774

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 MP4/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3209	3102
2	A_g	3193	3087
3	A_g	1702	1646
4	A_g	1513	1463
5	A_g	1413	1367
6	A_g	1177	1138
7	A_g	1137	1099
8	A_g	1002	969
9	A_g	763	738
10	A_g	392	379
11	A_u	923	892
12	A_u	856	828
13	A_u	540	522
14	A_u	426	412
15	A_u	145	140
16	B_1g	923	892
17	B_1g	856	827
18	B_1g	588	569
19	B_1g	442	427
20	B_1u	3208	3102
21	B_1u	3192	3086
22	B_1u	1620	1566
23	B_1u	1437	1390
24	B_1u	1332	1288
25	B_1u	1163	1125
26	B_1u	1024	991
27	B_1u	983	950
28	B_1u	607	587
29	B_2g	884	854
30	B_2g	739	714
31	B_2g	386	373
32	B_2g	309	299
33	B_2u	3201	3095
34	B_2u	3179	3074
35	B_2u	1626	1572
36	B_2u	1461	1413
37	B_2u	1272	1230
38	B_2u	1131	1094
39	B_2u	1053	1018
40	B_2u	715	692
41	B_2u	207	200
42	B_3g	3201	3095
43	B_3g	3178	3073
44	B_3g	1624	1570
45	B_3g	1463	1414
46	B_3g	1282	1240
47	B_3g	1098	1062
48	B_3g	972	940
49	B_3g	591	571
50	B_3g	552	534
51	B_3u	885	856
52	B_3u	728	704
53	B_3u	353	341
54	B_3u	101	98

Unscaled Zero Point Vibrational Energy (zpe) 33978.3 cm^-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 32853.6 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 MP4/cc-pVDZ

A	B	C
0.09158	0.02197	0.01772

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

Geometric Data calculated at MP4/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.720	0.761
C2	0.720	-0.761
C3	-0.720	0.761
C4	-0.720	-0.761
C5	1.464	1.935
C6	0.703	3.150
C7	-0.703	3.150
C8	-1.464	1.935
C9	1.464	-1.935
C10	0.703	-3.150
C11	-0.703	-3.150
C12	-1.464	-1.935
H13	2.561	1.956
H14	1.234	4.112
H15	-1.234	4.112
H16	-2.561	1.956
H17	2.561	-1.956
H18	1.234	-4.112
H19	-1.234	-4.112
H20	-2.561	-1.956

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		1.5229	1.4398	2.0958	1.3897	2.3887	2.7805	2.4793	2.7974	3.9116	4.1624	3.4700	2.1947	3.3893	3.8782	3.4917	3.2823	4.9000	5.2501	4.2601
C2	1.5229		2.0958	1.4398	2.7974	3.9116	4.1624	3.4700	1.3897	2.3887	2.7805	2.4793	3.2823	4.9000	5.2501	4.2601	2.1947	3.3893	3.8782	3.4917
C3	1.4398	2.0958		1.5229	2.4793	2.7805	2.3887	1.3897	3.4700	4.1624	3.9116	2.7974	3.4917	3.8782	3.3893	2.1947	4.2601	5.2501	4.9000	3.2823
C4	2.0958	1.4398	1.5229		3.4700	4.1624	3.9116	2.7974	2.4793	2.7805	2.3887	1.3897	4.2601	5.2501	4.9000	3.2823	3.4917	3.8782	3.3893	2.1947
C5	1.3897	2.7974	2.4793	3.4700		1.4333	2.4845	2.9279	3.8704	5.1418	5.5279	4.8531	1.0975	2.1884	3.4663	4.0252	4.0426	6.0511	6.6213	5.5983
C6	2.3887	3.9116	2.7805	4.1624	1.4333		1.4067	2.4845	5.1418	6.3002	6.4553	5.5279	2.2087	1.0981	2.1628	3.4762	5.4332	7.2810	7.5156	6.0602
C7	2.7805	4.1624	2.3887	3.9116	2.4845	1.4067		1.4333	5.5279	6.4553	6.3002	5.1418	3.4762	2.1628	1.0981	2.2087	6.0602	7.5156	7.2810	5.4332
C8	2.4793	3.4700	1.3897	2.7974	2.9279	2.4845	1.4333		4.8531	5.5279	5.1418	3.8704	4.0252	3.4663	2.1884	1.0975	5.5983	6.6213	6.0511	4.0426
C9	2.7974	1.3897	3.4700	2.4793	3.8704	5.1418	5.5279	4.8531		1.4333	2.4845	2.9279	4.0426	6.0511	6.6213	5.5983	1.0975	2.1884	3.4663	4.0252
C10	3.9116	2.3887	4.1624	2.7805	5.1418	6.3002	6.4553	5.5279	1.4333		1.4067	2.4845	5.4332	7.2810	7.5156	6.0602	2.2087	1.0981	2.1628	3.4762
C11	4.1624	2.7805	3.9116	2.3887	5.5279	6.4553	6.3002	5.1418	2.4845	1.4067		1.4333	6.0602	7.5156	7.2810	5.4332	3.4762	2.1628	1.0981	2.2087
C12	3.4700	2.4793	2.7974	1.3897	4.8531	5.5279	5.1418	3.8704	2.9279	2.4845	1.4333		5.5983	6.6213	6.0511	4.0426	4.0252	3.4663	2.1884	1.0975
H13	2.1947	3.2823	3.4917	4.2601	1.0975	2.2087	3.4762	4.0252	4.0426	5.4332	6.0602	5.5983		2.5317	4.3648	5.1224	3.9113	6.2106	7.1564	6.4450
H14	3.3893	4.9000	3.8782	5.2501	2.1884	1.0981	2.1628	3.4663	6.0511	7.2810	7.5156	6.6213	2.5317		2.4679	4.3648	6.2106	8.2230	8.5854	7.1564
H15	3.8782	5.2501	3.3893	4.9000	3.4663	2.1628	1.0981	2.1884	6.6213	7.5156	7.2810	6.0511	4.3648	2.4679		2.5317	7.1564	8.5854	8.2230	6.2106
H16	3.4917	4.2601	2.1947	3.2823	4.0252	3.4762	2.2087	1.0975	5.5983	6.0602	5.4332	4.0426	5.1224	4.3648	2.5317		6.4450	7.1564	6.2106	3.9113
H17	3.2823	2.1947	4.2601	3.4917	4.0426	5.4332	6.0602	5.5983	1.0975	2.2087	3.4762	4.0252	3.9113	6.2106	7.1564	6.4450		2.5317	4.3648	5.1224
H18	4.9000	3.3893	5.2501	3.8782	6.0511	7.2810	7.5156	6.6213	2.1884	1.0981	2.1628	3.4663	6.2106	8.2230	8.5854	7.1564	2.5317		2.4679	4.3648
H19	5.2501	3.8782	4.9000	3.3893	6.6213	7.5156	7.2810	6.0511	3.4663	2.1628	1.0981	2.1884	7.1564	8.5854	8.2230	6.2106	4.3648	2.4679		2.5317
H20	4.2601	3.4917	3.2823	2.1947	5.5983	6.0602	5.4332	4.0426	4.0252	3.4762	2.2087	1.0975	6.4450	7.1564	6.2106	3.9113	5.1224	4.3648	2.5317

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	147.629
C1	C3	C4	90.000	C1	C3	C8	122.371
C1	C5	C6	115.580	C1	C5	H13	123.438
C2	C1	C3	90.000	C2	C1	C5	147.629
C2	C4	C3	90.000	C2	C4	C12	122.371
C2	C9	C10	115.580	C2	C9	H17	123.438
C3	C1	C5	122.371	C3	C4	C12	147.629
C3	C8	C7	115.580	C3	C8	H16	123.438
C4	C2	C9	122.371	C4	C3	C8	147.629
C4	C12	C11	115.580	C4	C12	H20	123.438
C5	C6	C7	122.049	C5	C6	H14	119.056
C6	C5	H13	120.982	C6	C7	C8	122.049
C6	C7	H15	118.895	C7	C6	H14	118.895
C7	C8	H16	120.982	C8	C7	H15	119.056
C9	C10	C11	122.049	C9	C10	H18	119.056
C10	C9	H17	120.982	C10	C11	C12	122.049
C10	C11	H19	118.895	C11	C10	H18	118.895
C11	C12	H20	120.982	C12	C11	H19	119.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP4/cc-pVDZ

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: MP4/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)