CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-461.518488
Energy at 298.15K	-461.526021
HF Energy	-461.011975
Nuclear repulsion energy	589.912314

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3073	0.00
2	A_g	3222	3058	0.00
3	A_g	1729	1641	0.00
4	A_g	1534	1456	0.00
5	A_g	1458	1384	0.00
6	A_g	1213	1151	0.00
7	A_g	1157	1098	0.00
8	A_g	1028	976	0.00
9	A_g	785	745	0.00
10	A_g	402	382	0.00
11	A_u	937	889	0.00
12	A_u	876	831	0.00
13	A_u	618	586	0.00
14	A_u	566	537	0.00
15	A_u	148	140	0.00
16	B_1g	938	890	0.00
17	B_1g	874	830	0.00
18	B_1g	655	621	0.00
19	B_1g	458	435	0.00
20	B_1u	3236	3072	50.24
21	B_1u	3221	3058	15.25
22	B_1u	1655	1571	0.09
23	B_1u	1485	1410	35.90
24	B_1u	1339	1271	32.31
25	B_1u	1203	1142	9.59
26	B_1u	1060	1006	0.02
27	B_1u	1005	954	14.95
28	B_1u	629	597	4.31
29	B_2g	898	853	0.00
30	B_2g	756	718	0.00
31	B_2g	417	396	0.00
32	B_2g	321	304	0.00
33	B_2u	3231	3067	52.67
34	B_2u	3210	3047	0.29
35	B_2u	1653	1569	1.50
36	B_2u	1502	1426	6.39
37	B_2u	1314	1247	2.05
38	B_2u	1165	1106	10.15
39	B_2u	1082	1027	1.53
40	B_2u	739	701	0.31
41	B_2u	215	204	0.72
42	B_3g	3230	3066	0.00
43	B_3g	3210	3046	0.00
44	B_3g	1660	1576	0.00
45	B_3g	1504	1428	0.00
46	B_3g	1328	1260	0.00
47	B_3g	1130	1073	0.00
48	B_3g	1003	952	0.00
49	B_3g	615	584	0.00
50	B_3g	567	539	0.00
51	B_3u	898	853	5.56
52	B_3u	749	711	114.11
53	B_3u	371	352	1.42
54	B_3u	104	99	2.15

Unscaled Zero Point Vibrational Energy (zpe) 34768.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33002.5 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 B2PLYP/6-31G*

A	B	C
0.09376	0.02241	0.01809

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.754
C2	0.712	-0.754
C3	-0.712	0.754
C4	-0.712	-0.754
C5	1.446	1.915
C6	0.696	3.119
C7	-0.696	3.119
C8	-1.446	1.915
C9	1.446	-1.915
C10	0.696	-3.119
C11	-0.696	-3.119
C12	-1.446	-1.915
H13	2.531	1.936
H14	1.223	4.068
H15	-1.223	4.068
H16	-2.531	1.936
H17	2.531	-1.936
H18	1.223	-4.068
H19	-1.223	-4.068
H20	-2.531	-1.936

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		1.5079	1.4233	2.0735	1.3739	2.3654	2.7523	2.4504	2.7681	3.8732	4.1209	3.4321	2.1700	3.3534	3.8375	3.4517	3.2477	4.8492	5.1957	4.2135
C2	1.5079		2.0735	1.4233	2.7681	3.8732	4.1209	3.4321	1.3739	2.3654	2.7523	2.4504	3.2477	4.8492	5.1957	4.2135	2.1700	3.3534	3.8375	3.4517
C3	1.4233	2.0735		1.5079	2.4504	2.7523	2.3654	1.3739	3.4321	4.1209	3.8732	2.7681	3.4517	3.8375	3.3534	2.1700	4.2135	5.1957	4.8492	3.2477
C4	2.0735	1.4233	1.5079		3.4321	4.1209	3.8732	2.7681	2.4504	2.7523	2.3654	1.3739	4.2135	5.1957	4.8492	3.2477	3.4517	3.8375	3.3534	2.1700
C5	1.3739	2.7681	2.4504	3.4321		1.4191	2.4572	2.8925	3.8298	5.0898	5.4709	4.7994	1.0852	2.1648	3.4294	3.9776	4.0010	5.9873	6.5515	5.5364
C6	2.3654	3.8732	2.7523	4.1209	1.4191		1.3912	2.4572	5.0898	6.2385	6.3917	5.4709	2.1839	1.0856	2.1404	3.4370	5.3784	7.2067	7.4391	5.9975
C7	2.7523	4.1209	2.3654	3.8732	2.4572	1.3912		1.4191	5.4709	6.3917	6.2385	5.0898	3.4370	2.1404	1.0856	2.1839	5.9975	7.4391	7.2067	5.3784
C8	2.4504	3.4321	1.3739	2.7681	2.8925	2.4572	1.4191		4.7994	5.4709	5.0898	3.8298	3.9776	3.4294	2.1648	1.0852	5.5364	6.5515	5.9873	4.0010
C9	2.7681	1.3739	3.4321	2.4504	3.8298	5.0898	5.4709	4.7994		1.4191	2.4572	2.8925	4.0010	5.9873	6.5515	5.5364	1.0852	2.1648	3.4294	3.9776
C10	3.8732	2.3654	4.1209	2.7523	5.0898	6.2385	6.3917	5.4709	1.4191		1.3912	2.4572	5.3784	7.2067	7.4391	5.9975	2.1839	1.0856	2.1404	3.4370
C11	4.1209	2.7523	3.8732	2.3654	5.4709	6.3917	6.2385	5.0898	2.4572	1.3912		1.4191	5.9975	7.4391	7.2067	5.3784	3.4370	2.1404	1.0856	2.1839
C12	3.4321	2.4504	2.7681	1.3739	4.7994	5.4709	5.0898	3.8298	2.8925	2.4572	1.4191		5.5364	6.5515	5.9873	4.0010	3.9776	3.4294	2.1648	1.0852
H13	2.1700	3.2477	3.4517	4.2135	1.0852	2.1839	3.4370	3.9776	4.0010	5.3784	5.9975	5.5364		2.5015	4.3174	5.0626	3.8723	6.1452	7.0814	6.3737
H14	3.3534	4.8492	3.8375	5.1957	2.1648	1.0856	2.1404	3.4294	5.9873	7.2067	7.4391	6.5515	2.5015		2.4458	4.3174	6.1452	8.1364	8.4960	7.0814
H15	3.8375	5.1957	3.3534	4.8492	3.4294	2.1404	1.0856	2.1648	6.5515	7.4391	7.2067	5.9873	4.3174	2.4458		2.5015	7.0814	8.4960	8.1364	6.1452
H16	3.4517	4.2135	2.1700	3.2477	3.9776	3.4370	2.1839	1.0852	5.5364	5.9975	5.3784	4.0010	5.0626	4.3174	2.5015		6.3737	7.0814	6.1452	3.8723
H17	3.2477	2.1700	4.2135	3.4517	4.0010	5.3784	5.9975	5.5364	1.0852	2.1839	3.4370	3.9776	3.8723	6.1452	7.0814	6.3737		2.5015	4.3174	5.0626
H18	4.8492	3.3534	5.1957	3.8375	5.9873	7.2067	7.4391	6.5515	2.1648	1.0856	2.1404	3.4294	6.1452	8.1364	8.4960	7.0814	2.5015		2.4458	4.3174
H19	5.1957	3.8375	4.8492	3.3534	6.5515	7.4391	7.2067	5.9873	3.4294	2.1404	1.0856	2.1648	7.0814	8.4960	8.1364	6.1452	4.3174	2.4458		2.5015
H20	4.2135	3.4517	3.2477	2.1700	5.5364	5.9975	5.3784	4.0010	3.9776	3.4370	2.1839	1.0852	6.3737	7.0814	6.1452	3.8723	5.0626	4.3174	2.5015

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	147.675
C1	C3	C4	90.000	C1	C3	C8	122.325
C1	C5	C6	115.740	C1	C5	H13	123.445
C2	C1	C3	90.000	C2	C1	C5	147.675
C2	C4	C3	90.000	C2	C4	C12	122.325
C2	C9	C10	115.740	C2	C9	H17	123.445
C3	C1	C5	122.325	C3	C4	C12	147.675
C3	C8	C7	115.740	C3	C8	H16	123.445
C4	C2	C9	122.325	C4	C3	C8	147.675
C4	C12	C11	115.740	C4	C12	H20	123.445
C5	C6	C7	121.935	C5	C6	H14	119.005
C6	C5	H13	120.815	C6	C7	C8	121.935
C6	C7	H15	119.060	C7	C6	H14	119.060
C7	C8	H16	120.815	C8	C7	H15	119.005
C9	C10	C11	121.935	C9	C10	H18	119.005
C10	C9	H17	120.815	C10	C11	C12	121.935
C10	C11	H19	119.060	C11	C10	H18	119.060
C11	C12	H20	120.815	C12	C11	H19	119.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.078
2	C	0.078
3	C	0.078
4	C	0.078
5	C	-0.231
6	C	-0.155
7	C	-0.155
8	C	-0.231
9	C	-0.231
10	C	-0.155
11	C	-0.155
12	C	-0.231
13	H	0.159
14	H	0.149
15	H	0.149
16	H	0.159
17	H	0.159
18	H	0.149
19	H	0.149
20	H	0.159

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-73.511	0.000	0.000
y	0.000	-60.146	0.000
z	0.000	0.000	-59.486

Traceless
	x	y	z
x	-13.695	0.000	0.000
y	0.000	6.353	0.000
z	0.000	0.000	7.342

Polar
3z²-r²	14.685
x²-y²	-13.365
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.670	0.000	0.000
y	0.000	18.461	0.000
z	0.000	0.000	30.056

<r²> (average value of r²) Å²

<r²>	562.147
(<r²>)^1/2	23.710

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)