CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-71.282817
Energy at 298.15K
HF Energy	-70.255461
Nuclear repulsion energy	279.534531

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3073	0.00
2	A_g	3128	3053	0.00
3	A_g	1660	1620	0.00
4	A_g	1475	1439	0.00
5	A_g	1403	1369	0.00
6	A_g	1196	1167	0.00
7	A_g	1115	1089	0.00
8	A_g	976	952	0.00
9	A_g	747	729	0.00
10	A_g	382	373	0.00
11	A_u	685	669	0.00
12	A_u	660	644	0.00
13	A_u	126	123	0.00
14	A_u	661i	645i	0.00
15	A_u	2176i	2124i	0.00
16	B_1g	732	714	0.00
17	B_1g	655	639	0.00
18	B_1g	175	170	0.00
19	B_1g	1117i	1090i	0.00
20	B_1u	3147	3072	82.31
21	B_1u	3127	3052	22.53
22	B_1u	1571	1533	0.29
23	B_1u	1423	1389	39.06
24	B_1u	1304	1272	14.24
25	B_1u	1186	1157	6.70
26	B_1u	1006	982	0.33
27	B_1u	943	920	14.29
28	B_1u	612	597	3.37
29	B_2g	641	625	0.00
30	B_2g	541	528	0.00
31	B_2g	259	253	0.00
32	B_2g	449i	438i	0.00
33	B_2u	3139	3063	90.24
34	B_2u	3114	3039	0.27
35	B_2u	1581	1543	1.01
36	B_2u	1443	1408	6.92
37	B_2u	1273	1243	1.95
38	B_2u	1132	1105	9.70
39	B_2u	1051	1026	0.25
40	B_2u	709	692	0.58
41	B_2u	200	195	0.95
42	B_3g	3138	3062	0.00
43	B_3g	3114	3039	0.00
44	B_3g	1590	1552	0.00
45	B_3g	1445	1411	0.00
46	B_3g	1284	1253	0.00
47	B_3g	1097	1071	0.00
48	B_3g	968	944	0.00
49	B_3g	588	574	0.00
50	B_3g	540	527	0.00
51	B_3u	651	635	176.75
52	B_3u	568	555	25.20
53	B_3u	190	185	3.51
54	B_3u	25	24	0.89

Unscaled Zero Point Vibrational Energy (zpe) 29228.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 28526.8 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/CEP-121G

A	B	C
0.08930	0.02144	0.01729

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

Geometric Data calculated at MP2/CEP-121G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.731	0.773
C2	0.731	-0.773
C3	-0.731	0.773
C4	-0.731	-0.773
C5	1.484	1.957
C6	0.713	3.190
C7	-0.713	3.190
C8	-1.484	1.957
C9	1.484	-1.957
C10	0.713	-3.190
C11	-0.713	-3.190
C12	-1.484	-1.957
H13	2.578	1.978
H14	1.242	4.148
H15	-1.242	4.148
H16	-2.578	1.978
H17	2.578	-1.978
H18	1.242	-4.148
H19	-1.242	-4.148
H20	-2.578	-1.978

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		1.5469	1.4616	2.1282	1.4032	2.4163	2.8148	2.5114	2.8327	3.9632	4.2180	3.5160	2.2052	3.4132	3.9092	3.5210	3.3141	4.9481	5.3024	4.3033
C2	1.5469		2.1282	1.4616	2.8327	3.9632	4.2180	3.5160	1.4032	2.4163	2.8148	2.5114	3.3141	4.9481	5.3024	4.3033	2.2052	3.4132	3.9092	3.5210
C3	1.4616	2.1282		1.5469	2.5114	2.8148	2.4163	1.4032	3.5160	4.2180	3.9632	2.8327	3.5210	3.9092	3.4132	2.2052	4.3033	5.3024	4.9481	3.3141
C4	2.1282	1.4616	1.5469		3.5160	4.2180	3.9632	2.8327	2.5114	2.8148	2.4163	1.4032	4.3033	5.3024	4.9481	3.3141	3.5210	3.9092	3.4132	2.2052
C5	1.4032	2.8327	2.5114	3.5160		1.4537	2.5192	2.9682	3.9146	5.2044	5.5964	4.9126	1.0938	2.2041	3.4977	4.0618	4.0847	6.1102	6.6865	5.6557
C6	2.4163	3.9632	2.8148	4.2180	1.4537		1.4263	2.5192	5.2044	6.3794	6.5369	5.5964	2.2235	1.0948	2.1778	3.5067	5.4941	7.3569	7.5939	6.1268
C7	2.8148	4.2180	2.4163	3.9632	2.5192	1.4263		1.4537	5.5964	6.5369	6.3794	5.2044	3.5067	2.1778	1.0948	2.2235	6.1268	7.5939	7.3569	5.4941
C8	2.5114	3.5160	1.4032	2.8327	2.9682	2.5192	1.4537		4.9126	5.5964	5.2044	3.9146	4.0618	3.4977	2.2041	1.0938	5.6557	6.6865	6.1102	4.0847
C9	2.8327	1.4032	3.5160	2.5114	3.9146	5.2044	5.5964	4.9126		1.4537	2.5192	2.9682	4.0847	6.1102	6.6865	5.6557	1.0938	2.2041	3.4977	4.0618
C10	3.9632	2.4163	4.2180	2.8148	5.2044	6.3794	6.5369	5.5964	1.4537		1.4263	2.5192	5.4941	7.3569	7.5939	6.1268	2.2235	1.0948	2.1778	3.5067
C11	4.2180	2.8148	3.9632	2.4163	5.5964	6.5369	6.3794	5.2044	2.5192	1.4263		1.4537	6.1268	7.5939	7.3569	5.4941	3.5067	2.1778	1.0948	2.2235
C12	3.5160	2.5114	2.8327	1.4032	4.9126	5.5964	5.2044	3.9146	2.9682	2.5192	1.4537		5.6557	6.6865	6.1102	4.0847	4.0618	3.4977	2.2041	1.0938
H13	2.2052	3.3141	3.5210	4.3033	1.0938	2.2235	3.5067	4.0618	4.0847	5.4941	6.1268	5.6557		2.5477	4.3934	5.1554	3.9566	6.2702	7.2198	6.4986
H14	3.4132	4.9481	3.9092	5.3024	2.2041	1.0948	2.1778	3.4977	6.1102	7.3569	7.5939	6.6865	2.5477		2.4849	4.3934	6.2702	8.2962	8.6603	7.2198
H15	3.9092	5.3024	3.4132	4.9481	3.4977	2.1778	1.0948	2.2041	6.6865	7.5939	7.3569	6.1102	4.3934	2.4849		2.5477	7.2198	8.6603	8.2962	6.2702
H16	3.5210	4.3033	2.2052	3.3141	4.0618	3.5067	2.2235	1.0938	5.6557	6.1268	5.4941	4.0847	5.1554	4.3934	2.5477		6.4986	7.2198	6.2702	3.9566
H17	3.3141	2.2052	4.3033	3.5210	4.0847	5.4941	6.1268	5.6557	1.0938	2.2235	3.5067	4.0618	3.9566	6.2702	7.2198	6.4986		2.5477	4.3934	5.1554
H18	4.9481	3.4132	5.3024	3.9092	6.1102	7.3569	7.5939	6.6865	2.2041	1.0948	2.1778	3.4977	6.2702	8.2962	8.6603	7.2198	2.5477		2.4849	4.3934
H19	5.3024	3.9092	4.9481	3.4132	6.6865	7.5939	7.3569	6.1102	3.4977	2.1778	1.0948	2.2041	7.2198	8.6603	8.2962	6.2702	4.3934	2.4849		2.5477
H20	4.3033	3.5210	3.3141	2.2052	5.6557	6.1268	5.4941	4.0847	4.0618	3.5067	2.2235	1.0938	6.4986	7.2198	6.2702	3.9566	5.1554	4.3934	2.5477

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	147.531
C1	C3	C4	90.000	C1	C3	C8	122.469
C1	C5	C6	115.502	C1	C5	H13	123.569
C2	C1	C3	90.000	C2	C1	C5	147.531
C2	C4	C3	90.000	C2	C4	C12	122.469
C2	C9	C10	115.502	C2	C9	H17	123.569
C3	C1	C5	122.469	C3	C4	C12	147.531
C3	C8	C7	115.502	C3	C8	H16	123.569
C4	C2	C9	122.469	C4	C3	C8	147.531
C4	C12	C11	115.502	C4	C12	H20	123.569
C5	C6	C7	122.028	C5	C6	H14	119.059
C6	C5	H13	120.929	C6	C7	C8	122.028
C6	C7	H15	118.913	C7	C6	H14	118.913
C7	C8	H16	120.929	C8	C7	H15	119.059
C9	C10	C11	122.028	C9	C10	H18	119.059
C10	C9	H17	120.929	C10	C11	C12	122.028
C10	C11	H19	118.913	C11	C10	H18	118.913
C11	C12	H20	120.929	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: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)