CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-457.495454
Energy at 298.15K
HF Energy	-456.429013
Nuclear repulsion energy	583.751356

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=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3073	0.00
2	A_g	3199	3054	0.00
3	A_g	1662	1587	0.00
4	A_g	1466	1400	0.00
5	A_g	1430	1365	0.00
6	A_g	1243	1187	0.00
7	A_g	1078	1030	0.00
8	A_g	992	947	0.00
9	A_g	769	734	0.00
10	A_g	385	368	0.00
11	A_u	911	869	0.00
12	A_u	850	812	0.00
13	A_u	569	543	0.00
14	A_u	147	140	0.00
15	A_u	378i	361i	0.00
16	B_1g	913	871	0.00
17	B_1g	852	813	0.00
18	B_1g	607	580	0.00
19	B_1g	430	411	0.00
20	B_1u	3217	3072	35.57
21	B_1u	3198	3054	7.37
22	B_1u	1583	1511	1.13
23	B_1u	1449	1383	38.14
24	B_1u	1293	1235	6.82
25	B_1u	1220	1165	12.34
26	B_1u	1020	974	0.00
27	B_1u	957	914	11.34
28	B_1u	641	612	3.28
29	B_2g	864	825	0.00
30	B_2g	738	704	0.00
31	B_2g	344	328	0.00
32	B_2g	202	193	0.00
33	B_2u	3209	3064	30.78
34	B_2u	3187	3043	0.07
35	B_2u	1575	1503	0.58
36	B_2u	1491	1423	12.49
37	B_2u	1313	1253	0.23
38	B_2u	1147	1095	7.79
39	B_2u	1081	1032	0.92
40	B_2u	729	696	0.12
41	B_2u	199	190	0.91
42	B_3g	3208	3063	0.00
43	B_3g	3187	3043	0.00
44	B_3g	1611	1538	0.00
45	B_3g	1493	1426	0.00
46	B_3g	1353	1292	0.00
47	B_3g	1118	1067	0.00
48	B_3g	1031	984	0.00
49	B_3g	633	604	0.00
50	B_3g	548	524	0.00
51	B_3u	870	831	5.16
52	B_3u	739	705	159.99
53	B_3u	363	347	3.18
54	B_3u	86	82	4.12

Unscaled Zero Point Vibrational Energy (zpe) 33615.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 32096.2 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=FULL/3-21G

A	B	C
0.09211	0.02186	0.01767

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

Geometric Data calculated at MP2=FULL/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	1.940
C6	0.701	3.156
C7	-0.701	3.156
C8	-1.459	1.940
C9	1.459	-1.940
C10	0.701	-3.156
C11	-0.701	-3.156
C12	-1.459	-1.940
H13	2.545	1.963
H14	1.230	4.106
H15	-1.230	4.106
H16	-2.545	1.963
H17	2.545	-1.963
H18	1.230	-4.106
H19	-1.230	-4.106
H20	-2.545	-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		1.5453	1.4454	2.1160	1.3802	2.3838	2.7764	2.4743	2.8109	3.9291	4.1790	3.4812	2.1767	3.3716	3.8632	3.4780	3.2869	4.9049	5.2549	4.2617
C2	1.5453		2.1160	1.4454	2.8109	3.9291	4.1790	3.4812	1.3802	2.3838	2.7764	2.4743	3.2869	4.9049	5.2549	4.2617	2.1767	3.3716	3.8632	3.4780
C3	1.4454	2.1160		1.5453	2.4743	2.7764	2.3838	1.3802	3.4812	4.1790	3.9291	2.8109	3.4780	3.8632	3.3716	2.1767	4.2617	5.2549	4.9049	3.2869
C4	2.1160	1.4454	1.5453		3.4812	4.1790	3.9291	2.8109	2.4743	2.7764	2.3838	1.3802	4.2617	5.2549	4.9049	3.2869	3.4780	3.8632	3.3716	2.1767
C5	1.3802	2.8109	2.4743	3.4812		1.4331	2.4786	2.9177	3.8803	5.1526	5.5352	4.8549	1.0867	2.1778	3.4527	4.0043	4.0512	6.0504	6.6170	5.5916
C6	2.3838	3.9291	2.7764	4.1790	1.4331		1.4017	2.4786	5.1526	6.3128	6.4665	5.5352	2.1971	1.0871	2.1517	3.4587	5.4412	7.2815	7.5146	6.0615
C7	2.7764	4.1790	2.3838	3.9291	2.4786	1.4017		1.4331	5.5352	6.4665	6.3128	5.1526	3.4587	2.1517	1.0871	2.1971	6.0615	7.5146	7.2815	5.4412
C8	2.4743	3.4812	1.3802	2.8109	2.9177	2.4786	1.4331		4.8549	5.5352	5.1526	3.8803	4.0043	3.4527	2.1778	1.0867	5.5916	6.6170	6.0504	4.0512
C9	2.8109	1.3802	3.4812	2.4743	3.8803	5.1526	5.5352	4.8549		1.4331	2.4786	2.9177	4.0512	6.0504	6.6170	5.5916	1.0867	2.1778	3.4527	4.0043
C10	3.9291	2.3838	4.1790	2.7764	5.1526	6.3128	6.4665	5.5352	1.4331		1.4017	2.4786	5.4412	7.2815	7.5146	6.0615	2.1971	1.0871	2.1517	3.4587
C11	4.1790	2.7764	3.9291	2.3838	5.5352	6.4665	6.3128	5.1526	2.4786	1.4017		1.4331	6.0615	7.5146	7.2815	5.4412	3.4587	2.1517	1.0871	2.1971
C12	3.4812	2.4743	2.8109	1.3802	4.8549	5.5352	5.1526	3.8803	2.9177	2.4786	1.4331		5.5916	6.6170	6.0504	4.0512	4.0043	3.4527	2.1778	1.0867
H13	2.1767	3.2869	3.4780	4.2617	1.0867	2.1971	3.4587	4.0043	4.0512	5.4412	6.0615	5.5916		2.5146	4.3413	5.0907	3.9253	6.2094	7.1471	6.4283
H14	3.3716	4.9049	3.8632	5.2549	2.1778	1.0871	2.1517	3.4527	6.0504	7.2815	7.5146	6.6170	2.5146		2.4602	4.3413	6.2094	8.2118	8.5724	7.1471
H15	3.8632	5.2549	3.3716	4.9049	3.4527	2.1517	1.0871	2.1778	6.6170	7.5146	7.2815	6.0504	4.3413	2.4602		2.5146	7.1471	8.5724	8.2118	6.2094
H16	3.4780	4.2617	2.1767	3.2869	4.0043	3.4587	2.1971	1.0867	5.5916	6.0615	5.4412	4.0512	5.0907	4.3413	2.5146		6.4283	7.1471	6.2094	3.9253
H17	3.2869	2.1767	4.2617	3.4780	4.0512	5.4412	6.0615	5.5916	1.0867	2.1971	3.4587	4.0043	3.9253	6.2094	7.1471	6.4283		2.5146	4.3413	5.0907
H18	4.9049	3.3716	5.2549	3.8632	6.0504	7.2815	7.5146	6.6170	2.1778	1.0871	2.1517	3.4527	6.2094	8.2118	8.5724	7.1471	2.5146		2.4602	4.3413
H19	5.2549	3.8632	4.9049	3.3716	6.6170	7.5146	7.2815	6.0504	3.4527	2.1517	1.0871	2.1778	7.1471	8.5724	8.2118	6.2094	4.3413	2.4602		2.5146
H20	4.2617	3.4780	3.2869	2.1767	5.5916	6.0615	5.4412	4.0512	4.0043	3.4587	2.1971	1.0867	6.4283	7.1471	6.2094	3.9253	5.0907	4.3413	2.5146

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	147.767
C1	C3	C4	90.000	C1	C3	C8	122.233
C1	C5	C6	115.833	C1	C5	H13	123.420
C2	C1	C3	90.000	C2	C1	C5	147.767
C2	C4	C3	90.000	C2	C4	C12	122.233
C2	C9	C10	115.833	C2	C9	H17	123.420
C3	C1	C5	122.233	C3	C4	C12	147.767
C3	C8	C7	115.833	C3	C8	H16	123.420
C4	C2	C9	122.233	C4	C3	C8	147.767
C4	C12	C11	115.833	C4	C12	H20	123.420
C5	C6	C7	121.934	C5	C6	H14	118.931
C6	C5	H13	120.747	C6	C7	C8	121.934
C6	C7	H15	119.135	C7	C6	H14	119.135
C7	C8	H16	120.747	C8	C7	H15	118.931
C9	C10	C11	121.934	C9	C10	H18	118.931
C10	C9	H17	120.747	C10	C11	C12	121.934
C10	C11	H19	119.135	C11	C10	H18	119.135
C11	C12	H20	120.747	C12	C11	H19	118.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)