CCCBDB calculation results Page

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

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-460.782148
Energy at 298.15K
HF Energy	-459.140124
Nuclear repulsion energy	591.227605

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 CCD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3077	0.00
2	A_g	3230	3062	0.00
3	A_g	1743	1653	0.00
4	A_g	1523	1444	0.00
5	A_g	1458	1382	0.00
6	A_g	1207	1144	0.00
7	A_g	1141	1081	0.00
8	A_g	1019	966	0.00
9	A_g	790	749	0.00
10	A_g	402	381	0.00
11	A_u	754	715	0.00
12	A_u	716	679	0.00
13	A_u	119	113	0.00
14	A_u	1016i	963i	0.00
15	A_u	2548i	2416i	0.00
16	B_1g	795	754	0.00
17	B_1g	707	671	0.00
18	B_1g	201i	190i	0.00
19	B_1g	1575i	1493i	0.00
20	B_1u	3245	3076	33.28
21	B_1u	3229	3061	18.72
22	B_1u	1674	1587	0.88
23	B_1u	1488	1410	36.40
24	B_1u	1279	1213	19.19
25	B_1u	1182	1121	19.23
26	B_1u	1063	1008	0.11
27	B_1u	984	932	30.49
28	B_1u	632	599	2.69
29	B_2g	655	621	0.00
30	B_2g	634	601	0.00
31	B_2g	217	206	0.00
32	B_2g	536i	508i	0.00
33	B_2u	3240	3072	42.54
34	B_2u	3216	3048	0.69
35	B_2u	1686	1598	0.93
36	B_2u	1502	1424	6.04
37	B_2u	1316	1248	1.98
38	B_2u	1163	1103	10.26
39	B_2u	1085	1028	0.49
40	B_2u	740	701	0.52
41	B_2u	213	202	0.65
42	B_3g	3239	3071	0.00
43	B_3g	3215	3048	0.00
44	B_3g	1688	1600	0.00
45	B_3g	1505	1427	0.00
46	B_3g	1329	1260	0.00
47	B_3g	1127	1068	0.00
48	B_3g	995	943	0.00
49	B_3g	612	580	0.00
50	B_3g	566	537	0.00
51	B_3u	676	640	154.18
52	B_3u	655	621	4.49
53	B_3u	132	125	2.13
54	B_3u	190i	180i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 29481.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 27947.9 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 CCD/TZVP

A	B	C
0.09420	0.02251	0.01817

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

Geometric Data calculated at CCD/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	1.909
C6	0.692	3.113
C7	-0.692	3.113
C8	-1.444	1.909
C9	1.444	-1.909
C10	0.692	-3.113
C11	-0.692	-3.113
C12	-1.444	-1.909
H13	2.526	1.929
H14	1.217	4.060
H15	-1.217	4.060
H16	-2.526	1.929
H17	2.526	-1.929
H18	1.217	-4.060
H19	-1.217	-4.060
H20	-2.526	-1.929

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		1.5116	1.4211	2.0747	1.3665	2.3572	2.7428	2.4435	2.7637	3.8687	4.1151	3.4266	2.1614	3.3430	3.8254	3.4425	3.2409	4.8425	5.1873	4.2050
C2	1.5116		2.0747	1.4211	2.7637	3.8687	4.1151	3.4266	1.3665	2.3572	2.7428	2.4435	3.2409	4.8425	5.1873	4.2050	2.1614	3.3430	3.8254	3.4425
C3	1.4211	2.0747		1.5116	2.4435	2.7428	2.3572	1.3665	3.4266	4.1151	3.8687	2.7637	3.4425	3.8254	3.3430	2.1614	4.2050	5.1873	4.8425	3.2409
C4	2.0747	1.4211	1.5116		3.4266	4.1151	3.8687	2.7637	2.4435	2.7428	2.3572	1.3665	4.2050	5.1873	4.8425	3.2409	3.4425	3.8254	3.3430	2.1614
C5	1.3665	2.7637	2.4435	3.4266		1.4195	2.4518	2.8876	3.8177	5.0777	5.4571	4.7868	1.0822	2.1633	3.4214	3.9697	3.9875	5.9734	6.5351	5.5215
C6	2.3572	3.8687	2.7428	4.1151	1.4195		1.3840	2.4518	5.0777	6.2258	6.3777	5.4571	2.1828	1.0829	2.1308	3.4287	5.3650	7.1923	7.4227	5.9812
C7	2.7428	4.1151	2.3572	3.8687	2.4518	1.3840		1.4195	5.4571	6.3777	6.2258	5.0777	3.4287	2.1308	1.0829	2.1828	5.9812	7.4227	7.1923	5.3650
C8	2.4435	3.4266	1.3665	2.7637	2.8876	2.4518	1.4195		4.7868	5.4571	5.0777	3.8177	3.9697	3.4214	2.1633	1.0822	5.5215	6.5351	5.9734	3.9875
C9	2.7637	1.3665	3.4266	2.4435	3.8177	5.0777	5.4571	4.7868		1.4195	2.4518	2.8876	3.9875	5.9734	6.5351	5.5215	1.0822	2.1633	3.4214	3.9697
C10	3.8687	2.3572	4.1151	2.7428	5.0777	6.2258	6.3777	5.4571	1.4195		1.3840	2.4518	5.3650	7.1923	7.4227	5.9812	2.1828	1.0829	2.1308	3.4287
C11	4.1151	2.7428	3.8687	2.3572	5.4571	6.3777	6.2258	5.0777	2.4518	1.3840		1.4195	5.9812	7.4227	7.1923	5.3650	3.4287	2.1308	1.0829	2.1828
C12	3.4266	2.4435	2.7637	1.3665	4.7868	5.4571	5.0777	3.8177	2.8876	2.4518	1.4195		5.5215	6.5351	5.9734	3.9875	3.9697	3.4214	2.1633	1.0822
H13	2.1614	3.2409	3.4425	4.2050	1.0822	2.1828	3.4287	3.9697	3.9875	5.3650	5.9812	5.5215		2.5012	4.3068	5.0517	3.8580	6.1307	7.0624	6.3564
H14	3.3430	4.8425	3.8254	5.1873	2.1633	1.0829	2.1308	3.4214	5.9734	7.1923	7.4227	6.5351	2.5012		2.4332	4.3068	6.1307	8.1205	8.4772	7.0624
H15	3.8254	5.1873	3.3430	4.8425	3.4214	2.1308	1.0829	2.1633	6.5351	7.4227	7.1923	5.9734	4.3068	2.4332		2.5012	7.0624	8.4772	8.1205	6.1307
H16	3.4425	4.2050	2.1614	3.2409	3.9697	3.4287	2.1828	1.0822	5.5215	5.9812	5.3650	3.9875	5.0517	4.3068	2.5012		6.3564	7.0624	6.1307	3.8580
H17	3.2409	2.1614	4.2050	3.4425	3.9875	5.3650	5.9812	5.5215	1.0822	2.1828	3.4287	3.9697	3.8580	6.1307	7.0624	6.3564		2.5012	4.3068	5.0517
H18	4.8425	3.3430	5.1873	3.8254	5.9734	7.1923	7.4227	6.5351	2.1633	1.0829	2.1308	3.4214	6.1307	8.1205	8.4772	7.0624	2.5012		2.4332	4.3068
H19	5.1873	3.8254	4.8425	3.3430	6.5351	7.4227	7.1923	5.9734	3.4214	2.1308	1.0829	2.1633	7.0624	8.4772	8.1205	6.1307	4.3068	2.4332		2.5012
H20	4.2050	3.4425	3.2409	2.1614	5.5215	5.9812	5.3650	3.9875	3.9697	3.4287	2.1828	1.0822	6.3564	7.0624	6.1307	3.8580	5.0517	4.3068	2.5012

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	147.548
C1	C3	C4	90.000	C1	C3	C8	122.452
C1	C5	C6	115.566	C1	C5	H13	123.518
C2	C1	C3	90.000	C2	C1	C5	147.548
C2	C4	C3	90.000	C2	C4	C12	122.452
C2	C9	C10	115.566	C2	C9	H17	123.518
C3	C1	C5	122.452	C3	C4	C12	147.548
C3	C8	C7	115.566	C3	C8	H16	123.518
C4	C2	C9	122.452	C4	C3	C8	147.548
C4	C12	C11	115.566	C4	C12	H20	123.518
C5	C6	C7	121.981	C5	C6	H14	119.041
C6	C5	H13	120.915	C6	C7	C8	121.981
C6	C7	H15	118.978	C7	C6	H14	118.978
C7	C8	H16	120.915	C8	C7	H15	119.041
C9	C10	C11	121.981	C9	C10	H18	119.041
C10	C9	H17	120.915	C10	C11	C12	121.981
C10	C11	H19	118.978	C11	C10	H18	118.978
C11	C12	H20	120.915	C12	C11	H19	119.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CCD/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: CCD/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)