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	-461.237244
Energy at 298.15K	-461.244691
HF Energy	-460.881290
Nuclear repulsion energy	586.596995

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	3235	3235	0.00
2	A_g	3216	3216	0.00
3	A_g	1726	1726	0.00
4	A_g	1522	1522	0.00
5	A_g	1457	1457	0.00
6	A_g	1236	1236	0.00
7	A_g	1137	1137	0.00
8	A_g	1024	1024	0.00
9	A_g	787	787	0.00
10	A_g	400	400	0.00
11	A_u	955	955	0.00
12	A_u	884	884	0.00
13	A_u	586	586	0.00
14	A_u	422	422	0.00
15	A_u	150	150	0.00
16	B_1g	956	956	0.00
17	B_1g	885	885	0.00
18	B_1g	656	656	0.00
19	B_1g	450	450	0.00
20	B_1u	3234	3234	56.93
21	B_1u	3215	3215	21.31
22	B_1u	1640	1640	0.16
23	B_1u	1479	1479	39.92
24	B_1u	1331	1331	20.24
25	B_1u	1227	1227	7.00
26	B_1u	1056	1056	0.01
27	B_1u	994	994	14.25
28	B_1u	642	642	3.82
29	B_2g	915	915	0.00
30	B_2g	765	765	0.00
31	B_2g	383	383	0.00
32	B_2g	307	307	0.00
33	B_2u	3227	3227	61.18
34	B_2u	3202	3202	0.60
35	B_2u	1642	1642	0.99
36	B_2u	1504	1504	8.62
37	B_2u	1325	1325	0.93
38	B_2u	1172	1172	8.79
39	B_2u	1095	1095	0.81
40	B_2u	745	745	0.35
41	B_2u	212	212	0.81
42	B_3g	3226	3226	0.00
43	B_3g	3202	3202	0.00
44	B_3g	1662	1662	0.00
45	B_3g	1507	1507	0.00
46	B_3g	1350	1350	0.00
47	B_3g	1136	1136	0.00
48	B_3g	1029	1029	0.00
49	B_3g	631	631	0.00
50	B_3g	569	569	0.00
51	B_3u	916	916	6.86
52	B_3u	759	759	143.53
53	B_3u	379	379	2.28
54	B_3u	100	100	2.74

Unscaled Zero Point Vibrational Energy (zpe) 34730.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34730.1 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 B2PLYP/6-31G

A	B	C
0.09283	0.02213	0.01787

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	0.718	0.761
C2	0.718	-0.761
C3	-0.718	0.761
C4	-0.718	-0.761
C5	1.453	1.927
C6	0.699	3.139
C7	-0.699	3.139
C8	-1.453	1.927
C9	1.453	-1.927
C10	0.699	-3.139
C11	-0.699	-3.139
C12	-1.453	-1.927
H13	2.538	1.950
H14	1.228	4.088
H15	-1.228	4.088
H16	-2.538	1.950
H17	2.538	-1.950
H18	1.228	-4.088
H19	-1.228	-4.088
H20	-2.538	-1.950

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		1.5221	1.4362	2.0927	1.3782	2.3785	2.7685	2.4644	2.7866	3.9006	4.1499	3.4553	2.1741	3.3655	3.8540	3.4665	3.2655	4.8755	5.2247	4.2372
C2	1.5221		2.0927	1.4362	2.7866	3.9006	4.1499	3.4553	1.3782	2.3785	2.7685	2.4644	3.2655	4.8755	5.2247	4.2372	2.1741	3.3655	3.8540	3.4665
C3	1.4362	2.0927		1.5221	2.4644	2.7685	2.3785	1.3782	3.4553	4.1499	3.9006	2.7866	3.4665	3.8540	3.3655	2.1741	4.2372	5.2247	4.8755	3.2655
C4	2.0927	1.4362	1.5221		3.4553	4.1499	3.9006	2.7866	2.4644	2.7685	2.3785	1.3782	4.2372	5.2247	4.8755	3.2655	3.4665	3.8540	3.3655	2.1741
C5	1.3782	2.7866	2.4644	3.4553		1.4281	2.4702	2.9064	3.8537	5.1221	5.5044	4.8268	1.0851	2.1727	3.4434	3.9913	4.0261	6.0188	6.5850	5.5644
C6	2.3785	3.9006	2.7685	4.1499	1.4281		1.3978	2.4702	5.1221	6.2789	6.4326	5.5044	2.1901	1.0858	2.1473	3.4485	5.4119	7.2465	7.4796	6.0319
C7	2.7685	4.1499	2.3785	3.9006	2.4702	1.3978		1.4281	5.5044	6.4326	6.2789	5.1221	3.4485	2.1473	1.0858	2.1901	6.0319	7.4796	7.2465	5.4119
C8	2.4644	3.4553	1.3782	2.7866	2.9064	2.4702	1.4281		4.8268	5.5044	5.1221	3.8537	3.9913	3.4434	2.1727	1.0851	5.5644	6.5850	6.0188	4.0261
C9	2.7866	1.3782	3.4553	2.4644	3.8537	5.1221	5.5044	4.8268		1.4281	2.4702	2.9064	4.0261	6.0188	6.5850	5.5644	1.0851	2.1727	3.4434	3.9913
C10	3.9006	2.3785	4.1499	2.7685	5.1221	6.2789	6.4326	5.5044	1.4281		1.3978	2.4702	5.4119	7.2465	7.4796	6.0319	2.1901	1.0858	2.1473	3.4485
C11	4.1499	2.7685	3.9006	2.3785	5.5044	6.4326	6.2789	5.1221	2.4702	1.3978		1.4281	6.0319	7.4796	7.2465	5.4119	3.4485	2.1473	1.0858	2.1901
C12	3.4553	2.4644	2.7866	1.3782	4.8268	5.5044	5.1221	3.8537	2.9064	2.4702	1.4281		5.5644	6.5850	6.0188	4.0261	3.9913	3.4434	2.1727	1.0851
H13	2.1741	3.2655	3.4665	4.2372	1.0851	2.1901	3.4485	3.9913	4.0261	5.4119	6.0319	5.5644		2.5071	4.3301	5.0761	3.9006	6.1786	7.1161	6.4017
H14	3.3655	4.8755	3.8540	5.2247	2.1727	1.0858	2.1473	3.4434	6.0188	7.2465	7.4796	6.5850	2.5071		2.4554	4.3301	6.1786	8.1755	8.5363	7.1161
H15	3.8540	5.2247	3.3655	4.8755	3.4434	2.1473	1.0858	2.1727	6.5850	7.4796	7.2465	6.0188	4.3301	2.4554		2.5071	7.1161	8.5363	8.1755	6.1786
H16	3.4665	4.2372	2.1741	3.2655	3.9913	3.4485	2.1901	1.0851	5.5644	6.0319	5.4119	4.0261	5.0761	4.3301	2.5071		6.4017	7.1161	6.1786	3.9006
H17	3.2655	2.1741	4.2372	3.4665	4.0261	5.4119	6.0319	5.5644	1.0851	2.1901	3.4485	3.9913	3.9006	6.1786	7.1161	6.4017		2.5071	4.3301	5.0761
H18	4.8755	3.3655	5.2247	3.8540	6.0188	7.2465	7.4796	6.5850	2.1727	1.0858	2.1473	3.4434	6.1786	8.1755	8.5363	7.1161	2.5071		2.4554	4.3301
H19	5.2247	3.8540	4.8755	3.3655	6.5850	7.4796	7.2465	6.0188	3.4434	2.1473	1.0858	2.1727	7.1161	8.5363	8.1755	6.1786	4.3301	2.4554		2.5071
H20	4.2372	3.4665	3.2655	2.1741	5.5644	6.0319	5.4119	4.0261	3.9913	3.4485	2.1901	1.0851	6.4017	7.1161	6.1786	3.9006	5.0761	4.3301	2.5071

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	147.766
C1	C3	C4	90.000	C1	C3	C8	122.234
C1	C5	C6	115.884	C1	C5	H13	123.474
C2	C1	C3	90.000	C2	C1	C5	147.766
C2	C4	C3	90.000	C2	C4	C12	122.234
C2	C9	C10	115.884	C2	C9	H17	123.474
C3	C1	C5	122.234	C3	C4	C12	147.766
C3	C8	C7	115.884	C3	C8	H16	123.474
C4	C2	C9	122.234	C4	C3	C8	147.766
C4	C12	C11	115.884	C4	C12	H20	123.474
C5	C6	C7	121.882	C5	C6	H14	118.973
C6	C5	H13	120.641	C6	C7	C8	121.882
C6	C7	H15	119.145	C7	C6	H14	119.145
C7	C8	H16	120.641	C8	C7	H15	118.973
C9	C10	C11	121.882	C9	C10	H18	118.973
C10	C9	H17	120.641	C10	C11	C12	121.882
C10	C11	H19	119.145	C11	C10	H18	119.145
C11	C12	H20	120.641	C12	C11	H19	118.973

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.040
2	C	-0.040
3	C	-0.040
4	C	-0.040
5	C	-0.102
6	C	-0.153
7	C	-0.153
8	C	-0.102
9	C	-0.102
10	C	-0.153
11	C	-0.153
12	C	-0.102
13	H	0.157
14	H	0.138
15	H	0.138
16	H	0.157
17	H	0.157
18	H	0.138
19	H	0.138
20	H	0.157

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	-74.578	0.000	0.000
y	0.000	-61.063	0.000
z	0.000	0.000	-60.227

Traceless
	x	y	z
x	-13.933	0.000	0.000
y	0.000	6.339	0.000
z	0.000	0.000	7.594

Polar
3z²-r²	15.188
x²-y²	-13.515
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	5.152	0.000	0.000
y	0.000	18.398	0.000
z	0.000	0.000	29.489

<r²> (average value of r²) Å²

<r²>	568.963
(<r²>)^1/2	23.853

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)