CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-461.454691
Energy at 298.15K	-461.462145
HF Energy	-461.454691
Nuclear repulsion energy	587.330301

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3101	0.00
2	A_g	3128	3086	0.00
3	A_g	1685	1662	0.00
4	A_g	1496	1476	0.00
5	A_g	1401	1382	0.00
6	A_g	1167	1151	0.00
7	A_g	1121	1106	0.00
8	A_g	1000	986	0.00
9	A_g	763	753	0.00
10	A_g	392	387	0.00
11	A_u	932	919	0.00
12	A_u	861	849	0.00
13	A_u	785	775	0.00
14	A_u	565	558	0.00
15	A_u	143	141	0.00
16	B_1g	932	920	0.00
17	B_1g	847	835	0.00
18	B_1g	694	684	0.00
19	B_1g	447	441	0.00
20	B_1u	3143	3100	40.38
21	B_1u	3128	3085	14.38
22	B_1u	1600	1578	1.08
23	B_1u	1426	1407	26.69
24	B_1u	1324	1306	25.85
25	B_1u	1157	1141	5.19
26	B_1u	1025	1011	0.10
27	B_1u	983	970	14.26
28	B_1u	605	597	3.99
29	B_2g	887	875	0.00
30	B_2g	731	721	0.00
31	B_2g	434	428	0.00
32	B_2g	312	308	0.00
33	B_2u	3137	3094	47.55
34	B_2u	3116	3074	0.18
35	B_2u	1595	1573	2.07
36	B_2u	1443	1423	4.10
37	B_2u	1259	1242	3.46
38	B_2u	1123	1108	11.47
39	B_2u	1044	1030	1.30
40	B_2u	716	706	0.34
41	B_2u	209	206	0.74
42	B_3g	3137	3094	0.00
43	B_3g	3116	3073	0.00
44	B_3g	1606	1584	0.00
45	B_3g	1443	1423	0.00
46	B_3g	1267	1250	0.00
47	B_3g	1090	1075	0.00
48	B_3g	964	951	0.00
49	B_3g	593	585	0.00
50	B_3g	548	541	0.00
51	B_3u	883	871	5.93
52	B_3u	720	710	103.40
53	B_3u	362	357	1.50
54	B_3u	104	102	2.01

Unscaled Zero Point Vibrational Energy (zpe) 33866.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 33402.1 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 PBEPBE/6-31G**

A	B	C
0.09281	0.02225	0.01795

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.715	0.754
C2	0.715	-0.754
C3	-0.715	0.754
C4	-0.715	-0.754
C5	1.453	1.922
C6	0.699	3.131
C7	-0.699	3.131
C8	-1.453	1.922
C9	1.453	-1.922
C10	0.699	-3.131
C11	-0.699	-3.131
C12	-1.453	-1.922
H13	2.547	1.943
H14	1.230	4.087
H15	-1.230	4.087
H16	-2.547	1.943
H17	2.547	-1.943
H18	1.230	-4.087
H19	-1.230	-4.087
H20	-2.547	-1.943

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		1.5086	1.4310	2.0793	1.3813	2.3765	2.7656	2.4631	2.7762	3.8851	4.1345	3.4447	2.1831	3.3725	3.8594	3.4719	3.2600	4.8689	5.2180	4.2327
C2	1.5086		2.0793	1.4310	2.7762	3.8851	4.1345	3.4447	1.3813	2.3765	2.7656	2.4631	3.2600	4.8689	5.2180	4.2327	2.1831	3.3725	3.8594	3.4719
C3	1.4310	2.0793		1.5086	2.4631	2.7656	2.3765	1.3813	3.4447	4.1345	3.8851	2.7762	3.4719	3.8594	3.3725	2.1831	4.2327	5.2180	4.8689	3.2600
C4	2.0793	1.4310	1.5086		3.4447	4.1345	3.8851	2.7762	2.4631	2.7656	2.3765	1.3813	4.2327	5.2180	4.8689	3.2600	3.4719	3.8594	3.3725	2.1831
C5	1.3813	2.7762	2.4631	3.4447		1.4247	2.4684	2.9065	3.8441	5.1088	5.4921	4.8192	1.0937	2.1767	3.4482	4.0000	4.0165	6.0135	6.5813	5.5620
C6	2.3765	3.8851	2.7656	4.1345	1.4247		1.3980	2.4684	5.1088	6.2615	6.4157	5.4921	2.1967	1.0942	2.1534	3.4562	5.3995	7.2376	7.4715	6.0229
C7	2.7656	4.1345	2.3765	3.8851	2.4684	1.3980		1.4247	5.4921	6.4157	6.2615	5.1088	3.4562	2.1534	1.0942	2.1967	6.0229	7.4715	7.2376	5.3995
C8	2.4631	3.4447	1.3813	2.7762	2.9065	2.4684	1.4247		4.8192	5.4921	5.1088	3.8441	4.0000	3.4482	2.1767	1.0937	5.5620	6.5813	6.0135	4.0165
C9	2.7762	1.3813	3.4447	2.4631	3.8441	5.1088	5.4921	4.8192		1.4247	2.4684	2.9065	4.0165	6.0135	6.5813	5.5620	1.0937	2.1767	3.4482	4.0000
C10	3.8851	2.3765	4.1345	2.7656	5.1088	6.2615	6.4157	5.4921	1.4247		1.3980	2.4684	5.3995	7.2376	7.4715	6.0229	2.1967	1.0942	2.1534	3.4562
C11	4.1345	2.7656	3.8851	2.3765	5.4921	6.4157	6.2615	5.1088	2.4684	1.3980		1.4247	6.0229	7.4715	7.2376	5.3995	3.4562	2.1534	1.0942	2.1967
C12	3.4447	2.4631	2.7762	1.3813	4.8192	5.4921	5.1088	3.8441	2.9065	2.4684	1.4247		5.5620	6.5813	6.0135	4.0165	4.0000	3.4482	2.1767	1.0937
H13	2.1831	3.2600	3.4719	4.2327	1.0937	2.1967	3.4562	4.0000	4.0165	5.3995	6.0229	5.5620		2.5163	4.3434	5.0934	3.8856	6.1721	7.1153	6.4063
H14	3.3725	4.8689	3.8594	5.2180	2.1767	1.0942	2.1534	3.4482	6.0135	7.2376	7.4715	6.5813	2.5163		2.4607	4.3434	6.1721	8.1746	8.5369	7.1153
H15	3.8594	5.2180	3.3725	4.8689	3.4482	2.1534	1.0942	2.1767	6.5813	7.4715	7.2376	6.0135	4.3434	2.4607		2.5163	7.1153	8.5369	8.1746	6.1721
H16	3.4719	4.2327	2.1831	3.2600	4.0000	3.4562	2.1967	1.0937	5.5620	6.0229	5.3995	4.0165	5.0934	4.3434	2.5163		6.4063	7.1153	6.1721	3.8856
H17	3.2600	2.1831	4.2327	3.4719	4.0165	5.3995	6.0229	5.5620	1.0937	2.1967	3.4562	4.0000	3.8856	6.1721	7.1153	6.4063		2.5163	4.3434	5.0934
H18	4.8689	3.3725	5.2180	3.8594	6.0135	7.2376	7.4715	6.5813	2.1767	1.0942	2.1534	3.4482	6.1721	8.1746	8.5369	7.1153	2.5163		2.4607	4.3434
H19	5.2180	3.8594	4.8689	3.3725	6.5813	7.4715	7.2376	6.0135	3.4482	2.1534	1.0942	2.1767	7.1153	8.5369	8.1746	6.1721	4.3434	2.4607		2.5163
H20	4.2327	3.4719	3.2600	2.1831	5.5620	6.0229	5.3995	4.0165	4.0000	3.4562	2.1967	1.0937	6.4063	7.1153	6.1721	3.8856	5.0934	4.3434	2.5163

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	147.716
C1	C3	C4	90.000	C1	C3	C8	122.284
C1	C5	C6	115.752	C1	C5	H13	123.371
C2	C1	C3	90.000	C2	C1	C5	147.716
C2	C4	C3	90.000	C2	C4	C12	122.284
C2	C9	C10	115.752	C2	C9	H17	123.371
C3	C1	C5	122.284	C3	C4	C12	147.716
C3	C8	C7	115.752	C3	C8	H16	123.371
C4	C2	C9	122.284	C4	C3	C8	147.716
C4	C12	C11	115.752	C4	C12	H20	123.371
C5	C6	C7	121.964	C5	C6	H14	118.984
C6	C5	H13	120.877	C6	C7	C8	121.964
C6	C7	H15	119.052	C7	C6	H14	119.052
C7	C8	H16	120.877	C8	C7	H15	118.984
C9	C10	C11	121.964	C9	C10	H18	118.984
C10	C9	H17	120.877	C10	C11	C12	121.964
C10	C11	H19	119.052	C11	C10	H18	119.052
C11	C12	H20	120.877	C12	C11	H19	118.984

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.086
2	C	0.086
3	C	0.086
4	C	0.086
5	C	-0.183
6	C	-0.105
7	C	-0.105
8	C	-0.183
9	C	-0.183
10	C	-0.105
11	C	-0.105
12	C	-0.183
13	H	0.104
14	H	0.099
15	H	0.099
16	H	0.104
17	H	0.104
18	H	0.099
19	H	0.099
20	H	0.104

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	-73.022	0.000	0.000
y	0.000	-59.750	0.000
z	0.000	0.000	-58.892

Traceless
	x	y	z
x	-13.701	0.000	0.000
y	0.000	6.207	0.000
z	0.000	0.000	7.493

Polar
3z²-r²	14.987
x²-y²	-13.272
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	5.901	0.000	0.000
y	0.000	19.158	0.000
z	0.000	0.000	32.457

<r²> (average value of r²) Å²

<r²>	566.077
(<r²>)^1/2	23.792

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)