CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-460.577763
Energy at 298.15K	-460.584531
HF Energy	-459.011466
Nuclear repulsion energy	589.288553

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3067	0.00
2	A_g	3204	3052	0.00
3	A_g	1754	1670	0.00
4	A_g	1538	1465	0.00
5	A_g	1464	1394	0.00
6	A_g	1217	1159	0.00
7	A_g	1153	1098	0.00
8	A_g	1027	978	0.00
9	A_g	792	754	0.00
10	A_g	403	384	0.00
11	A_u	903	859	0.00
12	A_u	860	819	0.00
13	A_u	534	509	0.00
14	A_u	146	139	0.00
15	A_u	96	92	0.00
16	B_1g	904	861	0.00
17	B_1g	862	821	0.00
18	B_1g	543	517	0.00
19	B_1g	448	426	0.00
20	B_1u	3219	3066	45.98
21	B_1u	3204	3051	18.72
22	B_1u	1686	1605	0.38
23	B_1u	1496	1424	42.35
24	B_1u	1290	1228	28.05
25	B_1u	1195	1138	22.63
26	B_1u	1069	1018	0.03
27	B_1u	991	944	26.82
28	B_1u	631	601	3.29
29	B_2g	869	827	0.00
30	B_2g	752	716	0.00
31	B_2g	377	359	0.00
32	B_2g	319	303	0.00
33	B_2u	3214	3061	50.46
34	B_2u	3191	3039	0.64
35	B_2u	1699	1618	0.88
36	B_2u	1510	1438	8.48
37	B_2u	1320	1257	1.69
38	B_2u	1171	1116	8.92
39	B_2u	1088	1036	1.12
40	B_2u	742	707	0.47
41	B_2u	215	204	0.70
42	B_3g	3214	3060	0.00
43	B_3g	3191	3039	0.00
44	B_3g	1695	1615	0.00
45	B_3g	1513	1441	0.00
46	B_3g	1333	1269	0.00
47	B_3g	1135	1081	0.00
48	B_3g	1002	955	0.00
49	B_3g	616	586	0.00
50	B_3g	571	544	0.00
51	B_3u	872	830	5.59
52	B_3u	747	711	129.76
53	B_3u	358	341	1.39
54	B_3u	103	98	2.59

Unscaled Zero Point Vibrational Energy (zpe) 34331.4 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 32693.8 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 QCISD/6-31G*

A	B	C
0.09350	0.02238	0.01806

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

Geometric Data calculated at QCISD/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.756
C2	0.713	-0.756
C3	-0.713	0.756
C4	-0.713	-0.756
C5	1.449	1.914
C6	0.695	3.122
C7	-0.695	3.122
C8	-1.449	1.914
C9	1.449	-1.914
C10	0.695	-3.122
C11	-0.695	-3.122
C12	-1.449	-1.914
H13	2.537	1.936
H14	1.224	4.074
H15	-1.224	4.074
H16	-2.537	1.936
H17	2.537	-1.936
H18	1.224	-4.074
H19	-1.224	-4.074
H20	-2.537	-1.936

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		1.5127	1.4261	2.0789	1.3716	2.3655	2.7526	2.4522	2.7698	3.8782	4.1257	3.4357	2.1724	3.3567	3.8416	3.4578	3.2520	4.8573	5.2041	4.2205
C2	1.5127		2.0789	1.4261	2.7698	3.8782	4.1257	3.4357	1.3716	2.3655	2.7526	2.4522	3.2520	4.8573	5.2041	4.2205	2.1724	3.3567	3.8416	3.4578
C3	1.4261	2.0789		1.5127	2.4522	2.7526	2.3655	1.3716	3.4357	4.1257	3.8782	2.7698	3.4578	3.8416	3.3567	2.1724	4.2205	5.2041	4.8573	3.2520
C4	2.0789	1.4261	1.5127		3.4357	4.1257	3.8782	2.7698	2.4522	2.7526	2.3655	1.3716	4.2205	5.2041	4.8573	3.2520	3.4578	3.8416	3.3567	2.1724
C5	1.3716	2.7698	2.4522	3.4357		1.4240	2.4603	2.8976	3.8278	5.0919	5.4729	4.8009	1.0889	2.1718	3.4362	3.9863	4.0006	5.9922	6.5572	5.5416
C6	2.3655	3.8782	2.7526	4.1257	1.4240		1.3891	2.4603	5.0919	6.2435	6.3962	5.4729	2.1916	1.0893	2.1415	3.4428	5.3827	7.2152	7.4471	6.0020
C7	2.7526	4.1257	2.3655	3.8782	2.4603	1.3891		1.4240	5.4729	6.3962	6.2435	5.0919	3.4428	2.1415	1.0893	2.1916	6.0020	7.4471	7.2152	5.3827
C8	2.4522	3.4357	1.3716	2.7698	2.8976	2.4603	1.4240		4.8009	5.4729	5.0919	3.8278	3.9863	3.4362	2.1718	1.0889	5.5416	6.5572	5.9922	4.0006
C9	2.7698	1.3716	3.4357	2.4522	3.8278	5.0919	5.4729	4.8009		1.4240	2.4603	2.8976	4.0006	5.9922	6.5572	5.5416	1.0889	2.1718	3.4362	3.9863
C10	3.8782	2.3655	4.1257	2.7526	5.0919	6.2435	6.3962	5.4729	1.4240		1.3891	2.4603	5.3827	7.2152	7.4471	6.0020	2.1916	1.0893	2.1415	3.4428
C11	4.1257	2.7526	3.8782	2.3655	5.4729	6.3962	6.2435	5.0919	2.4603	1.3891		1.4240	6.0020	7.4471	7.2152	5.3827	3.4428	2.1415	1.0893	2.1916
C12	3.4357	2.4522	2.7698	1.3716	4.8009	5.4729	5.0919	3.8278	2.8976	2.4603	1.4240		5.5416	6.5572	5.9922	4.0006	3.9863	3.4362	2.1718	1.0889
H13	2.1724	3.2520	3.4578	4.2205	1.0889	2.1916	3.4428	3.9863	4.0006	5.3827	6.0020	5.5416		2.5097	4.3264	5.0749	3.8714	6.1516	7.0896	6.3830
H14	3.3567	4.8573	3.8416	5.2041	2.1718	1.0893	2.1415	3.4362	5.9922	7.2152	7.4471	6.5572	2.5097		2.4472	4.3264	6.1516	8.1480	8.5076	7.0896
H15	3.8416	5.2041	3.3567	4.8573	3.4362	2.1415	1.0893	2.1718	6.5572	7.4471	7.2152	5.9922	4.3264	2.4472		2.5097	7.0896	8.5076	8.1480	6.1516
H16	3.4578	4.2205	2.1724	3.2520	3.9863	3.4428	2.1916	1.0889	5.5416	6.0020	5.3827	4.0006	5.0749	4.3264	2.5097		6.3830	7.0896	6.1516	3.8714
H17	3.2520	2.1724	4.2205	3.4578	4.0006	5.3827	6.0020	5.5416	1.0889	2.1916	3.4428	3.9863	3.8714	6.1516	7.0896	6.3830		2.5097	4.3264	5.0749
H18	4.8573	3.3567	5.2041	3.8416	5.9922	7.2152	7.4471	6.5572	2.1718	1.0893	2.1415	3.4362	6.1516	8.1480	8.5076	7.0896	2.5097		2.4472	4.3264
H19	5.2041	3.8416	4.8573	3.3567	6.5572	7.4471	7.2152	5.9922	3.4362	2.1415	1.0893	2.1718	7.0896	8.5076	8.1480	6.1516	4.3264	2.4472		2.5097
H20	4.2205	3.4578	3.2520	2.1724	5.5416	6.0020	5.3827	4.0006	3.9863	3.4428	2.1916	1.0889	6.3830	7.0896	6.1516	3.8714	5.0749	4.3264	2.5097

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	147.560
C1	C3	C4	90.000	C1	C3	C8	122.440
C1	C5	C6	115.578	C1	C5	H13	123.585
C2	C1	C3	90.000	C2	C1	C5	147.560
C2	C4	C3	90.000	C2	C4	C12	122.440
C2	C9	C10	115.578	C2	C9	H17	123.585
C3	C1	C5	122.440	C3	C4	C12	147.560
C3	C8	C7	115.578	C3	C8	H16	123.585
C4	C2	C9	122.440	C4	C3	C8	147.560
C4	C12	C11	115.578	C4	C12	H20	123.585
C5	C6	C7	121.982	C5	C6	H14	118.964
C6	C5	H13	120.837	C6	C7	C8	121.982
C6	C7	H15	119.054	C7	C6	H14	119.054
C7	C8	H16	120.837	C8	C7	H15	118.964
C9	C10	C11	121.982	C9	C10	H18	118.964
C10	C9	H17	120.837	C10	C11	C12	121.982
C10	C11	H19	119.054	C11	C10	H18	119.054
C11	C12	H20	120.837	C12	C11	H19	118.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)