CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-462.059439
Energy at 298.15K	-462.067272
HF Energy	-462.059439
Nuclear repulsion energy	588.517449

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3200	3104	0.00
2	A_g	3184	3088	0.00
3	A_g	1717	1665	0.00
4	A_g	1517	1472	0.00
5	A_g	1426	1383	0.00
6	A_g	1181	1146	0.00
7	A_g	1137	1103	0.00
8	A_g	1014	984	0.00
9	A_g	780	757	0.00
10	A_g	400	388	0.00
11	A_u	989	959	0.00
12	A_u	912	885	0.00
13	A_u	843	818	0.00
14	A_u	592	574	0.00
15	A_u	149	145	0.00
16	B_1g	989	960	0.00
17	B_1g	888	861	0.00
18	B_1g	730	708	0.00
19	B_1g	469	455	0.00
20	B_1u	3199	3103	40.62
21	B_1u	3183	3088	14.48
22	B_1u	1640	1591	0.30
23	B_1u	1454	1411	33.09
24	B_1u	1316	1277	32.66
25	B_1u	1172	1137	8.74
26	B_1u	1042	1011	0.01
27	B_1u	996	966	21.41
28	B_1u	624	605	3.95
29	B_2g	940	912	0.00
30	B_2g	763	740	0.00
31	B_2g	446	432	0.00
32	B_2g	322	313	0.00
33	B_2u	3193	3097	48.24
34	B_2u	3171	3076	0.25
35	B_2u	1637	1588	1.87
36	B_2u	1473	1429	4.77
37	B_2u	1280	1242	3.55
38	B_2u	1142	1107	12.10
39	B_2u	1069	1037	0.55
40	B_2u	732	710	0.43
41	B_2u	213	207	0.66
42	B_3g	3192	3096	0.00
43	B_3g	3171	3076	0.00
44	B_3g	1653	1603	0.00
45	B_3g	1476	1431	0.00
46	B_3g	1297	1258	0.00
47	B_3g	1106	1073	0.00
48	B_3g	997	967	0.00
49	B_3g	611	593	0.00
50	B_3g	568	551	0.00
51	B_3u	935	907	5.99
52	B_3u	751	729	96.68
53	B_3u	381	369	2.34
54	B_3u	106	103	2.20

Unscaled Zero Point Vibrational Energy (zpe) 34683.2 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 33642.7 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.09345	0.02230	0.01800

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.756
C2	0.713	-0.756
C3	-0.713	0.756
C4	-0.713	-0.756
C5	1.448	1.920
C6	0.696	3.127
C7	-0.696	3.127
C8	-1.448	1.920
C9	1.448	-1.920
C10	0.696	-3.127
C11	-0.696	-3.127
C12	-1.448	-1.920
H13	2.540	1.940
H14	1.227	4.082
H15	-1.227	4.082
H16	-2.540	1.940
H17	2.540	-1.940
H18	1.227	-4.082
H19	-1.227	-4.082
H20	-2.540	-1.940

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		1.5120	1.4265	2.0787	1.3762	2.3711	2.7583	2.4545	2.7747	3.8831	4.1310	3.4394	2.1766	3.3654	3.8505	3.4616	3.2565	4.8652	5.2125	4.2249
C2	1.5120		2.0787	1.4265	2.7747	3.8831	4.1310	3.4394	1.3762	2.3711	2.7583	2.4545	3.2565	4.8652	5.2125	4.2249	2.1766	3.3654	3.8505	3.4616
C3	1.4265	2.0787		1.5120	2.4545	2.7583	2.3711	1.3762	3.4394	4.1310	3.8831	2.7747	3.4616	3.8505	3.3654	2.1766	4.2249	5.2125	4.8652	3.2565
C4	2.0787	1.4265	1.5120		3.4394	4.1310	3.8831	2.7747	2.4545	2.7583	2.3711	1.3762	4.2249	5.2125	4.8652	3.2565	3.4616	3.8505	3.3654	2.1766
C5	1.3762	2.7747	2.4545	3.4394		1.4223	2.4607	2.8959	3.8393	5.1024	5.4833	4.8090	1.0918	2.1736	3.4397	3.9876	4.0111	6.0056	6.5708	5.5496
C6	2.3711	3.8831	2.7583	4.1310	1.4223		1.3924	2.4607	5.1024	6.2542	6.4073	5.4833	2.1925	1.0925	2.1473	3.4466	5.3921	7.2285	7.4612	6.0122
C7	2.7583	4.1310	2.3711	3.8831	2.4607	1.3924		1.4223	5.4833	6.4073	6.2542	5.1024	3.4466	2.1473	1.0925	2.1925	6.0122	7.4612	7.2285	5.3921
C8	2.4545	3.4394	1.3762	2.7747	2.8959	2.4607	1.4223		4.8090	5.4833	5.1024	3.8393	3.9876	3.4397	2.1736	1.0918	5.5496	6.5708	6.0056	4.0111
C9	2.7747	1.3762	3.4394	2.4545	3.8393	5.1024	5.4833	4.8090		1.4223	2.4607	2.8959	4.0111	6.0056	6.5708	5.5496	1.0918	2.1736	3.4397	3.9876
C10	3.8831	2.3711	4.1310	2.7583	5.1024	6.2542	6.4073	5.4833	1.4223		1.3924	2.4607	5.3921	7.2285	7.4612	6.0122	2.1925	1.0925	2.1473	3.4466
C11	4.1310	2.7583	3.8831	2.3711	5.4833	6.4073	6.2542	5.1024	2.4607	1.3924		1.4223	6.0122	7.4612	7.2285	5.3921	3.4466	2.1473	1.0925	2.1925
C12	3.4394	2.4545	2.7747	1.3762	4.8090	5.4833	5.1024	3.8393	2.8959	2.4607	1.4223		5.5496	6.5708	6.0056	4.0111	3.9876	3.4397	2.1736	1.0918
H13	2.1766	3.2565	3.4616	4.2249	1.0918	2.1925	3.4466	3.9876	4.0111	5.3921	6.0122	5.5496		2.5120	4.3331	5.0792	3.8802	6.1634	7.1030	6.3917
H14	3.3654	4.8652	3.8505	5.2125	2.1736	1.0925	2.1473	3.4397	6.0056	7.2285	7.4612	6.5708	2.5120		2.4542	4.3331	6.1634	8.1639	8.5248	7.1030
H15	3.8505	5.2125	3.3654	4.8652	3.4397	2.1473	1.0925	2.1736	6.5708	7.4612	7.2285	6.0056	4.3331	2.4542		2.5120	7.1030	8.5248	8.1639	6.1634
H16	3.4616	4.2249	2.1766	3.2565	3.9876	3.4466	2.1925	1.0918	5.5496	6.0122	5.3921	4.0111	5.0792	4.3331	2.5120		6.3917	7.1030	6.1634	3.8802
H17	3.2565	2.1766	4.2249	3.4616	4.0111	5.3921	6.0122	5.5496	1.0918	2.1925	3.4466	3.9876	3.8802	6.1634	7.1030	6.3917		2.5120	4.3331	5.0792
H18	4.8652	3.3654	5.2125	3.8505	6.0056	7.2285	7.4612	6.5708	2.1736	1.0925	2.1473	3.4397	6.1634	8.1639	8.5248	7.1030	2.5120		2.4542	4.3331
H19	5.2125	3.8505	4.8652	3.3654	6.5708	7.4612	7.2285	6.0056	3.4397	2.1473	1.0925	2.1736	7.1030	8.5248	8.1639	6.1634	4.3331	2.4542		2.5120
H20	4.2249	3.4616	3.2565	2.1766	5.5496	6.0122	5.3921	4.0111	3.9876	3.4466	2.1925	1.0918	6.3917	7.1030	6.1634	3.8802	5.0792	4.3331	2.5120

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	147.732
C1	C3	C4	90.000	C1	C3	C8	122.268
C1	C5	C6	115.825	C1	C5	H13	123.341
C2	C1	C3	90.000	C2	C1	C5	147.732
C2	C4	C3	90.000	C2	C4	C12	122.268
C2	C9	C10	115.825	C2	C9	H17	123.341
C3	C1	C5	122.268	C3	C4	C12	147.732
C3	C8	C7	115.825	C3	C8	H16	123.341
C4	C2	C9	122.268	C4	C3	C8	147.732
C4	C12	C11	115.825	C4	C12	H20	123.341
C5	C6	C7	121.907	C5	C6	H14	119.019
C6	C5	H13	120.834	C6	C7	C8	121.907
C6	C7	H15	119.074	C7	C6	H14	119.074
C7	C8	H16	120.834	C8	C7	H15	119.019
C9	C10	C11	121.907	C9	C10	H18	119.019
C10	C9	H17	120.834	C10	C11	C12	121.907
C10	C11	H19	119.074	C11	C10	H18	119.074
C11	C12	H20	120.834	C12	C11	H19	119.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.131
2	C	0.131
3	C	0.131
4	C	0.131
5	C	-0.110
6	C	0.044
7	C	0.044
8	C	-0.110
9	C	-0.110
10	C	0.044
11	C	0.044
12	C	-0.110
13	H	-0.038
14	H	-0.027
15	H	-0.027
16	H	-0.038
17	H	-0.038
18	H	-0.027
19	H	-0.027
20	H	-0.038

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	-74.008	0.000	0.000
y	0.000	-60.990	0.000
z	0.000	0.000	-60.652

Traceless
	x	y	z
x	-13.187	0.000	0.000
y	0.000	6.340	0.000
z	0.000	0.000	6.847

Polar
3z²-r²	13.694
x²-y²	-13.019
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	6.480	0.000	0.000
y	0.000	19.529	0.000
z	0.000	0.000	32.043

<r²> (average value of r²) Å²

<r²>	565.261
(<r²>)^1/2	23.775

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)