CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-461.760862
Energy at 298.15K	-461.768882
HF Energy	-461.760862
Nuclear repulsion energy	589.600993

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 wB97X-D/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3262	0.00
2	A_g	3242	3242	0.00
3	A_g	1766	1766	0.00
4	A_g	1549	1549	0.00
5	A_g	1470	1470	0.00
6	A_g	1242	1242	0.00
7	A_g	1155	1155	0.00
8	A_g	1037	1037	0.00
9	A_g	800	800	0.00
10	A_g	407	407	0.00
11	A_u	1038	1038	0.00
12	A_u	942	942	0.00
13	A_u	827	827	0.00
14	A_u	605	605	0.00
15	A_u	153	153	0.00
16	B_1g	1036	1036	0.00
17	B_1g	924	924	0.00
18	B_1g	745	745	0.00
19	B_1g	473	473	0.00
20	B_1u	3260	3260	42.08
21	B_1u	3241	3241	30.08
22	B_1u	1684	1684	0.00
23	B_1u	1496	1496	47.94
24	B_1u	1334	1334	21.53
25	B_1u	1233	1233	8.11
26	B_1u	1071	1071	0.11
27	B_1u	1010	1010	18.87
28	B_1u	651	651	4.03
29	B_2g	987	987	0.00
30	B_2g	795	795	0.00
31	B_2g	443	443	0.00
32	B_2g	331	331	0.00
33	B_2u	3255	3255	53.98
34	B_2u	3226	3226	1.59
35	B_2u	1694	1694	1.27
36	B_2u	1520	1520	10.25
37	B_2u	1330	1330	1.56
38	B_2u	1182	1182	9.50
39	B_2u	1105	1105	0.51
40	B_2u	754	754	0.49
41	B_2u	213	213	0.90
42	B_3g	3254	3254	0.00
43	B_3g	3226	3226	0.00
44	B_3g	1704	1704	0.00
45	B_3g	1523	1523	0.00
46	B_3g	1351	1351	0.00
47	B_3g	1146	1146	0.00
48	B_3g	1039	1039	0.00
49	B_3g	637	637	0.00
50	B_3g	576	576	0.00
51	B_3u	978	978	8.19
52	B_3u	779	779	163.32
53	B_3u	397	397	3.90
54	B_3u	107	107	3.28

Unscaled Zero Point Vibrational Energy (zpe) 35601.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 35601.3 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 wB97X-D/6-31G

A	B	C
0.09387	0.02235	0.01805

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.759
C2	0.713	-0.759
C3	-0.713	0.759
C4	-0.713	-0.759
C5	1.445	1.916
C6	0.695	3.124
C7	-0.695	3.124
C8	-1.445	1.916
C9	1.445	-1.916
C10	0.695	-3.124
C11	-0.695	-3.124
C12	-1.445	-1.916
H13	2.528	1.937
H14	1.223	4.071
H15	-1.223	4.071
H16	-2.528	1.937
H17	2.528	-1.937
H18	1.223	-4.071
H19	-1.223	-4.071
H20	-2.528	-1.937

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		1.5173	1.4257	2.0821	1.3697	2.3650	2.7521	2.4488	2.7733	3.8823	4.1295	3.4368	2.1645	3.3513	3.8366	3.4489	3.2501	4.8564	5.2032	4.2158
C2	1.5173		2.0821	1.4257	2.7733	3.8823	4.1295	3.4368	1.3697	2.3650	2.7521	2.4488	3.2501	4.8564	5.2032	4.2158	2.1645	3.3513	3.8366	3.4489
C3	1.4257	2.0821		1.5173	2.4488	2.7521	2.3650	1.3697	3.4368	4.1295	3.8823	2.7733	3.4489	3.8366	3.3513	2.1645	4.2158	5.2032	4.8564	3.2501
C4	2.0821	1.4257	1.5173		3.4368	4.1295	3.8823	2.7733	2.4488	2.7521	2.3650	1.3697	4.2158	5.2032	4.8564	3.2501	3.4489	3.8366	3.3513	2.1645
C5	1.3697	2.7733	2.4488	3.4368		1.4215	2.4567	2.8900	3.8326	5.0955	5.4753	4.8001	1.0836	2.1660	3.4295	3.9734	4.0029	5.9913	6.5548	5.5350
C6	2.3650	3.8823	2.7521	4.1295	1.4215		1.3892	2.4567	5.0955	6.2472	6.3998	5.4753	2.1841	1.0848	2.1391	3.4344	5.3828	7.2139	7.4457	5.9999
C7	2.7521	4.1295	2.3650	3.8823	2.4567	1.3892		1.4215	5.4753	6.3998	6.2472	5.0955	3.4344	2.1391	1.0848	2.1841	5.9999	7.4457	7.2139	5.3828
C8	2.4488	3.4368	1.3697	2.7733	2.8900	2.4567	1.4215		4.8001	5.4753	5.0955	3.8326	3.9734	3.4295	2.1660	1.0836	5.5350	6.5548	5.9913	4.0029
C9	2.7733	1.3697	3.4368	2.4488	3.8326	5.0955	5.4753	4.8001		1.4215	2.4567	2.8900	4.0029	5.9913	6.5548	5.5350	1.0836	2.1660	3.4295	3.9734
C10	3.8823	2.3650	4.1295	2.7521	5.0955	6.2472	6.3998	5.4753	1.4215		1.3892	2.4567	5.3828	7.2139	7.4457	5.9999	2.1841	1.0848	2.1391	3.4344
C11	4.1295	2.7521	3.8823	2.3650	5.4753	6.3998	6.2472	5.0955	2.4567	1.3892		1.4215	5.9999	7.4457	7.2139	5.3828	3.4344	2.1391	1.0848	2.1841
C12	3.4368	2.4488	2.7733	1.3697	4.8001	5.4753	5.0955	3.8326	2.8900	2.4567	1.4215		5.5350	6.5548	5.9913	4.0029	3.9734	3.4295	2.1660	1.0836
H13	2.1645	3.2501	3.4489	4.2158	1.0836	2.1841	3.4344	3.9734	4.0029	5.3828	5.9999	5.5350		2.5012	4.3160	5.0568	3.8743	6.1482	7.0832	6.3703
H14	3.3513	4.8564	3.8366	5.2032	2.1660	1.0848	2.1391	3.4295	5.9913	7.2139	7.4457	6.5548	2.5012		2.4465	4.3160	6.1482	8.1418	8.5014	7.0832
H15	3.8366	5.2032	3.3513	4.8564	3.4295	2.1391	1.0848	2.1660	6.5548	7.4457	7.2139	5.9913	4.3160	2.4465		2.5012	7.0832	8.5014	8.1418	6.1482
H16	3.4489	4.2158	2.1645	3.2501	3.9734	3.4344	2.1841	1.0836	5.5350	5.9999	5.3828	4.0029	5.0568	4.3160	2.5012		6.3703	7.0832	6.1482	3.8743
H17	3.2501	2.1645	4.2158	3.4489	4.0029	5.3828	5.9999	5.5350	1.0836	2.1841	3.4344	3.9734	3.8743	6.1482	7.0832	6.3703		2.5012	4.3160	5.0568
H18	4.8564	3.3513	5.2032	3.8366	5.9913	7.2139	7.4457	6.5548	2.1660	1.0848	2.1391	3.4295	6.1482	8.1418	8.5014	7.0832	2.5012		2.4465	4.3160
H19	5.2032	3.8366	4.8564	3.3513	6.5548	7.4457	7.2139	5.9913	3.4295	2.1391	1.0848	2.1660	7.0832	8.5014	8.1418	6.1482	4.3160	2.4465		2.5012
H20	4.2158	3.4489	3.2501	2.1645	5.5350	5.9999	5.3828	4.0029	3.9734	3.4344	2.1841	1.0836	6.3703	7.0832	6.1482	3.8743	5.0568	4.3160	2.5012

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	147.690
C1	C3	C4	90.000	C1	C3	C8	122.310
C1	C5	C6	115.828	C1	C5	H13	123.412
C2	C1	C3	90.000	C2	C1	C5	147.690
C2	C4	C3	90.000	C2	C4	C12	122.310
C2	C9	C10	115.828	C2	C9	H17	123.412
C3	C1	C5	122.310	C3	C4	C12	147.690
C3	C8	C7	115.828	C3	C8	H16	123.412
C4	C2	C9	122.310	C4	C3	C8	147.690
C4	C12	C11	115.828	C4	C12	H20	123.412
C5	C6	C7	121.862	C5	C6	H14	118.972
C6	C5	H13	120.759	C6	C7	C8	121.862
C6	C7	H15	119.166	C7	C6	H14	119.166
C7	C8	H16	120.759	C8	C7	H15	118.972
C9	C10	C11	121.862	C9	C10	H18	118.972
C10	C9	H17	120.759	C10	C11	C12	121.862
C10	C11	H19	119.166	C11	C10	H18	119.166
C11	C12	H20	120.759	C12	C11	H19	118.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	C	-0.027
4	C	-0.027
5	C	-0.139
6	C	-0.180
7	C	-0.180
8	C	-0.139
9	C	-0.139
10	C	-0.180
11	C	-0.180
12	C	-0.139
13	H	0.183
14	H	0.164
15	H	0.164
16	H	0.183
17	H	0.183
18	H	0.164
19	H	0.164
20	H	0.183

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	-74.134	0.000	0.000
y	0.000	-59.259	0.000
z	0.000	0.000	-58.422

Traceless
	x	y	z
x	-15.294	0.000	0.000
y	0.000	7.019	0.000
z	0.000	0.000	8.274

Polar
3z²-r²	16.549
x²-y²	-14.875
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	5.203	0.000	0.000
y	0.000	18.256	0.000
z	0.000	0.000	28.615

<r²> (average value of r²) Å²

<r²>	562.788
(<r²>)^1/2	23.723

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/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: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)