CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-461.189567
Energy at 298.15K	-461.180461
HF Energy	-459.006448
Nuclear repulsion energy	593.321916

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3376	3376	0.00
2	A_g	3357	3357	0.00
3	A_g	1853	1853	0.00
4	A_g	1609	1609	0.00
5	A_g	1545	1545	0.00
6	A_g	1272	1272	0.00
7	A_g	1199	1199	0.00
8	A_g	1063	1063	0.00
9	A_g	836	836	0.00
10	A_g	426	426	0.00
11	A_u	1089	1089	0.00
12	A_u	1003	1003	0.00
13	A_u	895	895	0.00
14	A_u	638	638	0.00
15	A_u	163	163	0.00
16	B_1g	1088	1088	0.00
17	B_1g	986	986	0.00
18	B_1g	781	781	0.00
19	B_1g	506	506	0.00
20	B_1u	3375	3375	59.56
21	B_1u	3356	3356	30.52
22	B_1u	1799	1799	0.26
23	B_1u	1589	1589	59.99
24	B_1u	1331	1331	17.08
25	B_1u	1216	1216	40.24
26	B_1u	1133	1133	0.58
27	B_1u	1004	1004	66.48
28	B_1u	671	671	3.88
29	B_2g	1035	1035	0.00
30	B_2g	843	843	0.00
31	B_2g	471	471	0.00
32	B_2g	355	355	0.00
33	B_2u	3370	3370	67.22
34	B_2u	3340	3340	1.55
35	B_2u	1809	1809	1.14
36	B_2u	1599	1599	11.28
37	B_2u	1400	1400	1.18
38	B_2u	1230	1230	10.11
39	B_2u	1148	1148	0.47
40	B_2u	787	787	0.82
41	B_2u	230	230	0.65
42	B_3g	3369	3369	0.00
43	B_3g	3340	3340	0.00
44	B_3g	1810	1810	0.00
45	B_3g	1603	1603	0.00
46	B_3g	1421	1421	0.00
47	B_3g	1185	1185	0.00
48	B_3g	1074	1074	0.00
49	B_3g	654	654	0.00
50	B_3g	614	614	0.00
51	B_3u	1027	1027	7.94
52	B_3u	829	829	132.72
53	B_3u	415	415	2.22
54	B_3u	117	117	2.59

Unscaled Zero Point Vibrational Energy (zpe) 37116.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37116.0 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 CBS-Q

A	B	C
0.09285	0.02227	0.01796

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

Geometric Data calculated at CBS-Q

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.752
C2	0.710	-0.752
C3	-0.710	0.752
C4	-0.710	-0.752
C5	1.431	1.897
C6	0.683	3.108
C7	-0.683	3.108
C8	-1.431	1.897
C9	1.431	-1.897
C10	0.683	-3.108
C11	-0.683	-3.108
C12	-1.431	-1.897
H13	2.507	1.922
H14	1.212	4.045
H15	-1.212	4.045
H16	-2.507	1.922
H17	2.507	-1.922
H18	1.212	-4.045
H19	-1.212	-4.045
H20	-2.507	-1.922

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		1.5035	1.4200	2.0680	1.3532	2.3562	2.7370	2.4280	2.7450	3.8596	4.1032	3.4057	2.1446	3.3314	3.8131	3.4234	3.2216	4.8231	5.1676	4.1832
C2	1.5035		2.0680	1.4200	2.7450	3.8596	4.1032	3.4057	1.3532	2.3562	2.7370	2.4280	3.2216	4.8231	5.1676	4.1832	2.1446	3.3314	3.8131	3.4234
C3	1.4200	2.0680		1.5035	2.4280	2.7370	2.3562	1.3532	3.4057	4.1032	3.8596	2.7450	3.4234	3.8131	3.3314	2.1446	4.1832	5.1676	4.8231	3.2216
C4	2.0680	1.4200	1.5035		3.4057	4.1032	3.8596	2.7450	2.4280	2.7370	2.3562	1.3532	4.1832	5.1676	4.8231	3.2216	3.4234	3.8131	3.3314	2.1446
C5	1.3532	2.7450	2.4280	3.4057		1.4234	2.4363	2.8622	3.7936	5.0602	5.4328	4.7522	1.0764	2.1595	3.4060	3.9383	3.9675	5.9460	6.5032	5.4857
C6	2.3562	3.8596	2.7370	4.1032	1.4234		1.3660	2.4363	5.0602	6.2156	6.3639	5.4328	2.1757	1.0763	2.1141	3.4034	5.3504	7.1725	7.3997	5.9562
C7	2.7370	4.1032	2.3562	3.8596	2.4363	1.3660		1.4234	5.4328	6.3639	6.2156	5.0602	3.4034	2.1141	1.0763	2.1757	5.9562	7.3997	7.1725	5.3504
C8	2.4280	3.4057	1.3532	2.7450	2.8622	2.4363	1.4234		4.7522	5.4328	5.0602	3.7936	3.9383	3.4060	2.1595	1.0764	5.4857	6.5032	5.9460	3.9675
C9	2.7450	1.3532	3.4057	2.4280	3.7936	5.0602	5.4328	4.7522		1.4234	2.4363	2.8622	3.9675	5.9460	6.5032	5.4857	1.0764	2.1595	3.4060	3.9383
C10	3.8596	2.3562	4.1032	2.7370	5.0602	6.2156	6.3639	5.4328	1.4234		1.3660	2.4363	5.3504	7.1725	7.3997	5.9562	2.1757	1.0763	2.1141	3.4034
C11	4.1032	2.7370	3.8596	2.3562	5.4328	6.3639	6.2156	5.0602	2.4363	1.3660		1.4234	5.9562	7.3997	7.1725	5.3504	3.4034	2.1141	1.0763	2.1757
C12	3.4057	2.4280	2.7450	1.3532	4.7522	5.4328	5.0602	3.7936	2.8622	2.4363	1.4234		5.4857	6.5032	5.9460	3.9675	3.9383	3.4060	2.1595	1.0764
H13	2.1446	3.2216	3.4234	4.1832	1.0764	2.1757	3.4034	3.9383	3.9675	5.3504	5.9562	5.4857		2.4870	4.2825	5.0143	3.8440	6.1061	7.0312	6.3182
H14	3.3314	4.8231	3.8131	5.1676	2.1595	1.0763	2.1141	3.4060	5.9460	7.1725	7.3997	6.5032	2.4870		2.4239	4.2825	6.1061	8.0902	8.4455	7.0312
H15	3.8131	5.1676	3.3314	4.8231	3.4060	2.1141	1.0763	2.1595	6.5032	7.3997	7.1725	5.9460	4.2825	2.4239		2.4870	7.0312	8.4455	8.0902	6.1061
H16	3.4234	4.1832	2.1446	3.2216	3.9383	3.4034	2.1757	1.0764	5.4857	5.9562	5.3504	3.9675	5.0143	4.2825	2.4870		6.3182	7.0312	6.1061	3.8440
H17	3.2216	2.1446	4.1832	3.4234	3.9675	5.3504	5.9562	5.4857	1.0764	2.1757	3.4034	3.9383	3.8440	6.1061	7.0312	6.3182		2.4870	4.2825	5.0143
H18	4.8231	3.3314	5.1676	3.8131	5.9460	7.1725	7.3997	6.5032	2.1595	1.0763	2.1141	3.4060	6.1061	8.0902	8.4455	7.0312	2.4870		2.4239	4.2825
H19	5.1676	3.8131	4.8231	3.3314	6.5032	7.3997	7.1725	5.9460	3.4060	2.1141	1.0763	2.1595	7.0312	8.4455	8.0902	6.1061	4.2825	2.4239		2.4870
H20	4.1832	3.4234	3.2216	2.1446	5.4857	5.9562	5.3504	3.9675	3.9383	3.4034	2.1757	1.0764	6.3182	7.0312	6.1061	3.8440	5.0143	4.2825	2.4870

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	147.799
C1	C3	C4	90.000	C1	C3	C8	122.201
C1	C5	C6	116.093	C1	C5	H13	123.542
C2	C1	C3	90.000	C2	C1	C5	147.799
C2	C4	C3	90.000	C2	C4	C12	122.201
C2	C9	C10	116.093	C2	C9	H17	123.542
C3	C1	C5	122.201	C3	C4	C12	147.799
C3	C8	C7	116.093	C3	C8	H16	123.542
C4	C2	C9	122.201	C4	C3	C8	147.799
C4	C12	C11	116.093	C4	C12	H20	123.542
C5	C6	C7	121.706	C5	C6	H14	118.856
C6	C5	H13	120.365	C6	C7	C8	121.706
C6	C7	H15	119.438	C7	C6	H14	119.438
C7	C8	H16	120.365	C8	C7	H15	118.856
C9	C10	C11	121.706	C9	C10	H18	118.856
C10	C9	H17	120.365	C10	C11	C12	121.706
C10	C11	H19	119.438	C11	C10	H18	119.438
C11	C12	H20	120.365	C12	C11	H19	118.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)