CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-457.474691
Energy at 298.15K
HF Energy	-456.428816
Nuclear repulsion energy	583.628897

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3061	0.00
2	A_g	3199	3043	0.00
3	A_g	1662	1581	0.00
4	A_g	1465	1394	0.00
5	A_g	1429	1360	0.00
6	A_g	1243	1182	0.00
7	A_g	1078	1025	0.00
8	A_g	992	943	0.00
9	A_g	769	731	0.00
10	A_g	385	366	0.00
11	A_u	909	865	0.00
12	A_u	849	808	0.00
13	A_u	568	540	0.00
14	A_u	146	139	0.00
15	A_u	396i	377i	0.00
16	B_1g	911	867	0.00
17	B_1g	850	809	0.00
18	B_1g	605	576	0.00
19	B_1g	428	408	0.00
20	B_1u	3216	3060	35.77
21	B_1u	3198	3042	7.45
22	B_1u	1582	1505	1.12
23	B_1u	1448	1378	38.08
24	B_1u	1292	1230	6.78
25	B_1u	1220	1161	12.39
26	B_1u	1020	970	0.00
27	B_1u	957	910	11.34
28	B_1u	641	610	3.29
29	B_2g	862	820	0.00
30	B_2g	737	701	0.00
31	B_2g	343	326	0.00
32	B_2g	192	182	0.00
33	B_2u	3208	3052	30.97
34	B_2u	3187	3031	0.08
35	B_2u	1574	1497	0.59
36	B_2u	1490	1418	12.45
37	B_2u	1312	1248	0.23
38	B_2u	1147	1091	7.79
39	B_2u	1081	1028	0.92
40	B_2u	728	693	0.12
41	B_2u	199	189	0.91
42	B_3g	3207	3051	0.00
43	B_3g	3186	3031	0.00
44	B_3g	1610	1532	0.00
45	B_3g	1493	1420	0.00
46	B_3g	1352	1287	0.00
47	B_3g	1118	1063	0.00
48	B_3g	1031	980	0.00
49	B_3g	633	602	0.00
50	B_3g	548	521	0.00
51	B_3u	869	826	5.05
52	B_3u	738	702	160.20
53	B_3u	362	345	3.13
54	B_3u	84	80	4.13

Unscaled Zero Point Vibrational Energy (zpe) 33585.7 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 31950.1 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 MP2/3-21G*

A	B	C
0.09207	0.02185	0.01766

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

Geometric Data calculated at MP2/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.723	0.773
C2	0.723	-0.773
C3	-0.723	0.773
C4	-0.723	-0.773
C5	1.459	1.941
C6	0.701	3.157
C7	-0.701	3.157
C8	-1.459	1.941
C9	1.459	-1.941
C10	0.701	-3.157
C11	-0.701	-3.157
C12	-1.459	-1.941
H13	2.546	1.963
H14	1.230	4.107
H15	-1.230	4.107
H16	-2.546	1.963
H17	2.546	-1.963
H18	1.230	-4.107
H19	-1.230	-4.107
H20	-2.546	-1.963

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		1.5458	1.4457	2.1165	1.3805	2.3842	2.7769	2.4749	2.8117	3.9300	4.1799	3.4821	2.1771	3.3722	3.8637	3.4786	3.2878	4.9059	5.2559	4.2627
C2	1.5458		2.1165	1.4457	2.8117	3.9300	4.1799	3.4821	1.3805	2.3842	2.7769	2.4749	3.2878	4.9059	5.2559	4.2627	2.1771	3.3722	3.8637	3.4786
C3	1.4457	2.1165		1.5458	2.4749	2.7769	2.3842	1.3805	3.4821	4.1799	3.9300	2.8117	3.4786	3.8637	3.3722	2.1771	4.2627	5.2559	4.9059	3.2878
C4	2.1165	1.4457	1.5458		3.4821	4.1799	3.9300	2.8117	2.4749	2.7769	2.3842	1.3805	4.2627	5.2559	4.9059	3.2878	3.4786	3.8637	3.3722	2.1771
C5	1.3805	2.8117	2.4749	3.4821		1.4334	2.4791	2.9184	3.8813	5.1538	5.5365	4.8561	1.0868	2.1781	3.4532	4.0050	4.0523	6.0517	6.6184	5.5929
C6	2.3842	3.9300	2.7769	4.1799	1.4334		1.4019	2.4791	5.1538	6.3141	6.4678	5.5365	2.1974	1.0872	2.1520	3.4593	5.4425	7.2830	7.5161	6.0629
C7	2.7769	4.1799	2.3842	3.9300	2.4791	1.4019		1.4334	5.5365	6.4678	6.3141	5.1538	3.4593	2.1520	1.0872	2.1974	6.0629	7.5161	7.2830	5.4425
C8	2.4749	3.4821	1.3805	2.8117	2.9184	2.4791	1.4334		4.8561	5.5365	5.1538	3.8813	4.0050	3.4532	2.1781	1.0868	5.5929	6.6184	6.0517	4.0523
C9	2.8117	1.3805	3.4821	2.4749	3.8813	5.1538	5.5365	4.8561		1.4334	2.4791	2.9184	4.0523	6.0517	6.6184	5.5929	1.0868	2.1781	3.4532	4.0050
C10	3.9300	2.3842	4.1799	2.7769	5.1538	6.3141	6.4678	5.5365	1.4334		1.4019	2.4791	5.4425	7.2830	7.5161	6.0629	2.1974	1.0872	2.1520	3.4593
C11	4.1799	2.7769	3.9300	2.3842	5.5365	6.4678	6.3141	5.1538	2.4791	1.4019		1.4334	6.0629	7.5161	7.2830	5.4425	3.4593	2.1520	1.0872	2.1974
C12	3.4821	2.4749	2.8117	1.3805	4.8561	5.5365	5.1538	3.8813	2.9184	2.4791	1.4334		5.5929	6.6184	6.0517	4.0523	4.0050	3.4532	2.1781	1.0868
H13	2.1771	3.2878	3.4786	4.2627	1.0868	2.1974	3.4593	4.0050	4.0523	5.4425	6.0629	5.5929		2.5150	4.3419	5.0916	3.9264	6.2108	7.1486	6.4297
H14	3.3722	4.9059	3.8637	5.2559	2.1781	1.0872	2.1520	3.4532	6.0517	7.2830	7.5161	6.6184	2.5150		2.4604	4.3419	6.2108	8.2134	8.5740	7.1486
H15	3.8637	5.2559	3.3722	4.9059	3.4532	2.1520	1.0872	2.1781	6.6184	7.5161	7.2830	6.0517	4.3419	2.4604		2.5150	7.1486	8.5740	8.2134	6.2108
H16	3.4786	4.2627	2.1771	3.2878	4.0050	3.4593	2.1974	1.0868	5.5929	6.0629	5.4425	4.0523	5.0916	4.3419	2.5150		6.4297	7.1486	6.2108	3.9264
H17	3.2878	2.1771	4.2627	3.4786	4.0523	5.4425	6.0629	5.5929	1.0868	2.1974	3.4593	4.0050	3.9264	6.2108	7.1486	6.4297		2.5150	4.3419	5.0916
H18	4.9059	3.3722	5.2559	3.8637	6.0517	7.2830	7.5161	6.6184	2.1781	1.0872	2.1520	3.4532	6.2108	8.2134	8.5740	7.1486	2.5150		2.4604	4.3419
H19	5.2559	3.8637	4.9059	3.3722	6.6184	7.5161	7.2830	6.0517	3.4532	2.1520	1.0872	2.1781	7.1486	8.5740	8.2134	6.2108	4.3419	2.4604		2.5150
H20	4.2627	3.4786	3.2878	2.1771	5.5929	6.0629	5.4425	4.0523	4.0050	3.4593	2.1974	1.0868	6.4297	7.1486	6.2108	3.9264	5.0916	4.3419	2.5150

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	147.765
C1	C3	C4	90.000	C1	C3	C8	122.235
C1	C5	C6	115.827	C1	C5	H13	123.425
C2	C1	C3	90.000	C2	C1	C5	147.765
C2	C4	C3	90.000	C2	C4	C12	122.235
C2	C9	C10	115.827	C2	C9	H17	123.425
C3	C1	C5	122.235	C3	C4	C12	147.765
C3	C8	C7	115.827	C3	C8	H16	123.425
C4	C2	C9	122.235	C4	C3	C8	147.765
C4	C12	C11	115.827	C4	C12	H20	123.425
C5	C6	C7	121.938	C5	C6	H14	118.930
C6	C5	H13	120.748	C6	C7	C8	121.938
C6	C7	H15	119.131	C7	C6	H14	119.131
C7	C8	H16	120.748	C8	C7	H15	118.930
C9	C10	C11	121.938	C9	C10	H18	118.930
C10	C9	H17	120.748	C10	C11	C12	121.938
C10	C11	H19	119.131	C11	C10	H18	119.131
C11	C12	H20	120.748	C12	C11	H19	118.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)