CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-457.251590
Energy at 298.15K	-457.259481
HF Energy	-456.436775
Nuclear repulsion energy	589.992865

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3320	3089	0.00
2	A_g	3300	3070	0.00
3	A_g	1775	1652	0.00
4	A_g	1535	1428	0.00
5	A_g	1506	1401	0.00
6	A_g	1287	1197	0.00
7	A_g	1128	1049	0.00
8	A_g	1025	953	0.00
9	A_g	815	758	0.00
10	A_g	408	380	0.00
11	A_u	1034	963	0.00
12	A_u	942	876	0.00
13	A_u	640	596	0.00
14	A_u	520	484	0.00
15	A_u	157	146	0.00
16	B_1g	1034	962	0.00
17	B_1g	943	878	0.00
18	B_1g	723	672	0.00
19	B_1g	477	444	0.00
20	B_1u	3318	3087	31.45
21	B_1u	3299	3070	15.37
22	B_1u	1707	1588	0.42
23	B_1u	1530	1424	52.87
24	B_1u	1326	1234	3.52
25	B_1u	1229	1144	17.31
26	B_1u	1087	1011	0.30
27	B_1u	976	908	26.53
28	B_1u	675	629	2.98
29	B_2g	984	915	0.00
30	B_2g	812	755	0.00
31	B_2g	388	361	0.00
32	B_2g	312	290	0.00
33	B_2u	3311	3081	30.31
34	B_2u	3285	3057	0.63
35	B_2u	1706	1588	0.44
36	B_2u	1560	1452	15.66
37	B_2u	1375	1280	0.21
38	B_2u	1200	1117	7.41
39	B_2u	1130	1051	0.34
40	B_2u	772	718	0.51
41	B_2u	213	199	0.96
42	B_3g	3310	3080	0.00
43	B_3g	3285	3056	0.00
44	B_3g	1742	1621	0.00
45	B_3g	1564	1455	0.00
46	B_3g	1416	1318	0.00
47	B_3g	1161	1080	0.00
48	B_3g	1083	1008	0.00
49	B_3g	664	618	0.00
50	B_3g	592	551	0.00
51	B_3u	984	915	9.22
52	B_3u	803	747	173.34
53	B_3u	399	372	4.54
54	B_3u	103	96	4.53

Unscaled Zero Point Vibrational Energy (zpe) 35932.8 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 33435.5 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 CID/3-21G*

A	B	C
0.09432	0.02232	0.01805

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

Geometric Data calculated at CID/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.714	0.766
C2	0.714	-0.766
C3	-0.714	0.766
C4	-0.714	-0.766
C5	1.442	1.916
C6	0.690	3.126
C7	-0.690	3.126
C8	-1.442	1.916
C9	1.442	-1.916
C10	0.690	-3.126
C11	-0.690	-3.126
C12	-1.442	-1.916
H13	2.520	1.938
H14	1.218	4.067
H15	-1.218	4.067
H16	-2.520	1.938
H17	2.520	-1.938
H18	1.218	-4.067
H19	-1.218	-4.067
H20	-2.520	-1.938

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		1.5329	1.4290	2.0956	1.3606	2.3600	2.7461	2.4439	2.7796	3.8928	4.1383	3.4420	2.1519	3.3388	3.8246	3.4398	3.2514	4.8596	5.2054	4.2158
C2	1.5329		2.0956	1.4290	2.7796	3.8928	4.1383	3.4420	1.3606	2.3600	2.7461	2.4439	3.2514	4.8596	5.2054	4.2158	2.1519	3.3388	3.8246	3.4398
C3	1.4290	2.0956		1.5329	2.4439	2.7461	2.3600	1.3606	3.4420	4.1383	3.8928	2.7796	3.4398	3.8246	3.3388	2.1519	4.2158	5.2054	4.8596	3.2514
C4	2.0956	1.4290	1.5329		3.4420	4.1383	3.8928	2.7796	2.4439	2.7461	2.3600	1.3606	4.2158	5.2054	4.8596	3.2514	3.4398	3.8246	3.3388	2.1519
C5	1.3606	2.7796	2.4439	3.4420		1.4247	2.4514	2.8840	3.8325	5.0983	5.4747	4.7964	1.0779	2.1625	3.4206	3.9617	4.0019	5.9875	6.5478	5.5271
C6	2.3600	3.8928	2.7461	4.1383	1.4247		1.3798	2.4514	5.0983	6.2526	6.4031	5.4747	2.1819	1.0787	2.1270	3.4226	5.3845	7.2127	7.4420	5.9956
C7	2.7461	4.1383	2.3600	3.8928	2.4514	1.3798		1.4247	5.4747	6.4031	6.2526	5.0983	3.4226	2.1270	1.0787	2.1819	5.9956	7.4420	7.2127	5.3845
C8	2.4439	3.4420	1.3606	2.7796	2.8840	2.4514	1.4247		4.7964	5.4747	5.0983	3.8325	3.9617	3.4206	2.1625	1.0779	5.5271	6.5478	5.9875	4.0019
C9	2.7796	1.3606	3.4420	2.4439	3.8325	5.0983	5.4747	4.7964		1.4247	2.4514	2.8840	4.0019	5.9875	6.5478	5.5271	1.0779	2.1625	3.4206	3.9617
C10	3.8928	2.3600	4.1383	2.7461	5.0983	6.2526	6.4031	5.4747	1.4247		1.3798	2.4514	5.3845	7.2127	7.4420	5.9956	2.1819	1.0787	2.1270	3.4226
C11	4.1383	2.7461	3.8928	2.3600	5.4747	6.4031	6.2526	5.0983	2.4514	1.3798		1.4247	5.9956	7.4420	7.2127	5.3845	3.4226	2.1270	1.0787	2.1819
C12	3.4420	2.4439	2.7796	1.3606	4.7964	5.4747	5.0983	3.8325	2.8840	2.4514	1.4247		5.5271	6.5478	5.9875	4.0019	3.9617	3.4206	2.1625	1.0779
H13	2.1519	3.2514	3.4398	4.2158	1.0779	2.1819	3.4226	3.9617	4.0019	5.3845	5.9956	5.5271		2.4957	4.3014	5.0393	3.8756	6.1444	7.0730	6.3573
H14	3.3388	4.8596	3.8246	5.2054	2.1625	1.0787	2.1270	3.4206	5.9875	7.2127	7.4420	6.5478	2.4957		2.4356	4.3014	6.1444	8.1341	8.4909	7.0730
H15	3.8246	5.2054	3.3388	4.8596	3.4206	2.1270	1.0787	2.1625	6.5478	7.4420	7.2127	5.9875	4.3014	2.4356		2.4957	7.0730	8.4909	8.1341	6.1444
H16	3.4398	4.2158	2.1519	3.2514	3.9617	3.4226	2.1819	1.0779	5.5271	5.9956	5.3845	4.0019	5.0393	4.3014	2.4957		6.3573	7.0730	6.1444	3.8756
H17	3.2514	2.1519	4.2158	3.4398	4.0019	5.3845	5.9956	5.5271	1.0779	2.1819	3.4226	3.9617	3.8756	6.1444	7.0730	6.3573		2.4957	4.3014	5.0393
H18	4.8596	3.3388	5.2054	3.8246	5.9875	7.2127	7.4420	6.5478	2.1625	1.0787	2.1270	3.4206	6.1444	8.1341	8.4909	7.0730	2.4957		2.4356	4.3014
H19	5.2054	3.8246	4.8596	3.3388	6.5478	7.4420	7.2127	5.9875	3.4206	2.1270	1.0787	2.1625	7.0730	8.4909	8.1341	6.1444	4.3014	2.4356		2.4957
H20	4.2158	3.4398	3.2514	2.1519	5.5271	5.9956	5.3845	4.0019	3.9617	3.4226	2.1819	1.0779	6.3573	7.0730	6.1444	3.8756	5.0393	4.3014	2.4957

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	147.678
C1	C3	C4	90.000	C1	C3	C8	122.322
C1	C5	C6	115.816	C1	C5	H13	123.468
C2	C1	C3	90.000	C2	C1	C5	147.678
C2	C4	C3	90.000	C2	C4	C12	122.322
C2	C9	C10	115.816	C2	C9	H17	123.468
C3	C1	C5	122.322	C3	C4	C12	147.678
C3	C8	C7	115.816	C3	C8	H16	123.468
C4	C2	C9	122.322	C4	C3	C8	147.678
C4	C12	C11	115.816	C4	C12	H20	123.468
C5	C6	C7	121.862	C5	C6	H14	118.840
C6	C5	H13	120.716	C6	C7	C8	121.862
C6	C7	H15	119.298	C7	C6	H14	119.298
C7	C8	H16	120.716	C8	C7	H15	118.840
C9	C10	C11	121.862	C9	C10	H18	118.840
C10	C9	H17	120.716	C10	C11	C12	121.862
C10	C11	H19	119.298	C11	C10	H18	119.298
C11	C12	H20	120.716	C12	C11	H19	118.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)