CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-462.002167
Energy at 298.15K	-462.009955
HF Energy	-462.002167
Nuclear repulsion energy	592.994335

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3089	0.00
2	A_g	3219	3075	0.00
3	A_g	1737	1659	0.00
4	A_g	1525	1457	0.00
5	A_g	1446	1381	0.00
6	A_g	1208	1153	0.00
7	A_g	1145	1093	0.00
8	A_g	1022	976	0.00
9	A_g	792	756	0.00
10	A_g	404	386	0.00
11	A_u	986	942	0.00
12	A_u	899	858	0.00
13	A_u	758	724	0.00
14	A_u	582	556	0.00
15	A_u	145	138	0.00
16	B_1g	986	941	0.00
17	B_1g	889	849	0.00
18	B_1g	691	660	0.00
19	B_1g	457	436	0.00
20	B_1u	3234	3088	27.43
21	B_1u	3219	3074	13.13
22	B_1u	1669	1594	0.22
23	B_1u	1476	1409	41.70
24	B_1u	1302	1243	24.92
25	B_1u	1193	1139	14.74
26	B_1u	1057	1009	0.01
27	B_1u	999	954	31.88
28	B_1u	636	607	3.99
29	B_2g	948	905	0.00
30	B_2g	765	730	0.00
31	B_2g	421	402	0.00
32	B_2g	321	307	0.00
33	B_2u	3229	3084	34.60
34	B_2u	3206	3062	0.45
35	B_2u	1674	1599	1.74
36	B_2u	1499	1431	7.05
37	B_2u	1300	1242	4.11
38	B_2u	1159	1107	12.42
39	B_2u	1087	1038	0.28
40	B_2u	743	709	0.49
41	B_2u	211	202	0.80
42	B_3g	3228	3083	0.00
43	B_3g	3206	3062	0.00
44	B_3g	1680	1604	0.00
45	B_3g	1502	1434	0.00
46	B_3g	1318	1259	0.00
47	B_3g	1124	1073	0.00
48	B_3g	1014	969	0.00
49	B_3g	619	592	0.00
50	B_3g	570	545	0.00
51	B_3u	943	901	6.82
52	B_3u	751	717	154.49
53	B_3u	379	362	3.10
54	B_3u	102	97	3.30

Unscaled Zero Point Vibrational Energy (zpe) 34954.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33381.9 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/TZVP

A	B	C
0.09496	0.02262	0.01827

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.754
C2	0.707	-0.754
C3	-0.707	0.754
C4	-0.707	-0.754
C5	1.437	1.905
C6	0.690	3.105
C7	-0.690	3.105
C8	-1.437	1.905
C9	1.437	-1.905
C10	0.690	-3.105
C11	-0.690	-3.105
C12	-1.437	-1.905
H13	2.519	1.924
H14	1.216	4.052
H15	-1.216	4.052
H16	-2.519	1.924
H17	2.519	-1.924
H18	1.216	-4.052
H19	-1.216	-4.052
H20	-2.519	-1.924

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		1.5072	1.4139	2.0666	1.3633	2.3510	2.7348	2.4336	2.7570	3.8582	4.1034	3.4154	2.1574	3.3370	3.8176	3.4319	3.2333	4.8320	5.1756	4.1926
C2	1.5072		2.0666	1.4139	2.7570	3.8582	4.1034	3.4154	1.3633	2.3510	2.7348	2.4336	3.2333	4.8320	5.1756	4.1926	2.1574	3.3370	3.8176	3.4319
C3	1.4139	2.0666		1.5072	2.4336	2.7348	2.3510	1.3633	3.4154	4.1034	3.8582	2.7570	3.4319	3.8176	3.3370	2.1574	4.1926	5.1756	4.8320	3.2333
C4	2.0666	1.4139	1.5072		3.4154	4.1034	3.8582	2.7570	2.4336	2.7348	2.3510	1.3633	4.1926	5.1756	4.8320	3.2333	3.4319	3.8176	3.3370	2.1574
C5	1.3633	2.7570	2.4336	3.4154		1.4129	2.4422	2.8740	3.8100	5.0649	5.4425	4.7724	1.0825	2.1579	3.4126	3.9564	3.9790	5.9606	6.5206	5.5058
C6	2.3510	3.8582	2.7348	4.1034	1.4129		1.3806	2.4422	5.0649	6.2090	6.3607	5.4425	2.1769	1.0831	2.1286	3.4198	5.3508	7.1753	7.4056	5.9655
C7	2.7348	4.1034	2.3510	3.8582	2.4422	1.3806		1.4129	5.4425	6.3607	6.2090	5.0649	3.4198	2.1286	1.0831	2.1769	5.9655	7.4056	7.1753	5.3508
C8	2.4336	3.4154	1.3633	2.7570	2.8740	2.4422	1.4129		4.7724	5.4425	5.0649	3.8100	3.9564	3.4126	2.1579	1.0825	5.5058	6.5206	5.9606	3.9790
C9	2.7570	1.3633	3.4154	2.4336	3.8100	5.0649	5.4425	4.7724		1.4129	2.4422	2.8740	3.9790	5.9606	6.5206	5.5058	1.0825	2.1579	3.4126	3.9564
C10	3.8582	2.3510	4.1034	2.7348	5.0649	6.2090	6.3607	5.4425	1.4129		1.3806	2.4422	5.3508	7.1753	7.4056	5.9655	2.1769	1.0831	2.1286	3.4198
C11	4.1034	2.7348	3.8582	2.3510	5.4425	6.3607	6.2090	5.0649	2.4422	1.3806		1.4129	5.9655	7.4056	7.1753	5.3508	3.4198	2.1286	1.0831	2.1769
C12	3.4154	2.4336	2.7570	1.3633	4.7724	5.4425	5.0649	3.8100	2.8740	2.4422	1.4129		5.5058	6.5206	5.9606	3.9790	3.9564	3.4126	2.1579	1.0825
H13	2.1574	3.2333	3.4319	4.1926	1.0825	2.1769	3.4198	3.9564	3.9790	5.3508	5.9655	5.5058		2.4950	4.2987	5.0386	3.8479	6.1159	7.0469	6.3399
H14	3.3370	4.8320	3.8176	5.1756	2.1579	1.0831	2.1286	3.4126	5.9606	7.1753	7.4056	6.5206	2.4950		2.4320	4.2987	6.1159	8.1030	8.4601	7.0469
H15	3.8176	5.1756	3.3370	4.8320	3.4126	2.1286	1.0831	2.1579	6.5206	7.4056	7.1753	5.9606	4.2987	2.4320		2.4950	7.0469	8.4601	8.1030	6.1159
H16	3.4319	4.1926	2.1574	3.2333	3.9564	3.4198	2.1769	1.0825	5.5058	5.9655	5.3508	3.9790	5.0386	4.2987	2.4950		6.3399	7.0469	6.1159	3.8479
H17	3.2333	2.1574	4.1926	3.4319	3.9790	5.3508	5.9655	5.5058	1.0825	2.1769	3.4198	3.9564	3.8479	6.1159	7.0469	6.3399		2.4950	4.2987	5.0386
H18	4.8320	3.3370	5.1756	3.8176	5.9606	7.1753	7.4056	6.5206	2.1579	1.0831	2.1286	3.4126	6.1159	8.1030	8.4601	7.0469	2.4950		2.4320	4.2987
H19	5.1756	3.8176	4.8320	3.3370	6.5206	7.4056	7.1753	5.9606	3.4126	2.1286	1.0831	2.1579	7.0469	8.4601	8.1030	6.1159	4.2987	2.4320		2.4950
H20	4.1926	3.4319	3.2333	2.1574	5.5058	5.9655	5.3508	3.9790	3.9564	3.4198	2.1769	1.0825	6.3399	7.0469	6.1159	3.8479	5.0386	4.2987	2.4950

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	147.622
C1	C3	C4	90.000	C1	C3	C8	122.378
C1	C5	C6	115.719	C1	C5	H13	123.381
C2	C1	C3	90.000	C2	C1	C5	147.622
C2	C4	C3	90.000	C2	C4	C12	122.378
C2	C9	C10	115.719	C2	C9	H17	123.381
C3	C1	C5	122.378	C3	C4	C12	147.622
C3	C8	C7	115.719	C3	C8	H16	123.381
C4	C2	C9	122.378	C4	C3	C8	147.622
C4	C12	C11	115.719	C4	C12	H20	123.381
C5	C6	C7	121.903	C5	C6	H14	119.062
C6	C5	H13	120.900	C6	C7	C8	121.903
C6	C7	H15	119.035	C7	C6	H14	119.035
C7	C8	H16	120.900	C8	C7	H15	119.062
C9	C10	C11	121.903	C9	C10	H18	119.062
C10	C9	H17	120.900	C10	C11	C12	121.903
C10	C11	H19	119.035	C11	C10	H18	119.035
C11	C12	H20	120.900	C12	C11	H19	119.062

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.041
2	C	0.041
3	C	0.041
4	C	0.041
5	C	-0.178
6	C	-0.107
7	C	-0.107
8	C	-0.178
9	C	-0.178
10	C	-0.107
11	C	-0.107
12	C	-0.178
13	H	0.121
14	H	0.123
15	H	0.123
16	H	0.121
17	H	0.121
18	H	0.123
19	H	0.123
20	H	0.121

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	-74.993	0.000	0.000
y	0.000	-59.919	0.000
z	0.000	0.000	-59.918

Traceless
	x	y	z
x	-15.074	0.000	0.000
y	0.000	7.536	0.000
z	0.000	0.000	7.538

Polar
3z²-r²	15.076
x²-y²	-15.073
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	9.730	0.000	0.000
y	0.000	19.717	0.000
z	0.000	0.000	30.625

<r²> (average value of r²) Å²

<r²>	557.361
(<r²>)^1/2	23.608

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)