CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-461.550030
Energy at 298.15K	-461.557827
HF Energy	-461.550030
Nuclear repulsion energy	591.127439

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 HSEh1PBE/6-31+G**

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	3220	3075	0.00
3	A_g	1741	1662	0.00
4	A_g	1543	1474	0.00
5	A_g	1446	1381	0.00
6	A_g	1197	1143	0.00
7	A_g	1163	1111	0.00
8	A_g	1028	982	0.00
9	A_g	788	752	0.00
10	A_g	404	386	0.00
11	A_u	989	944	0.00
12	A_u	901	860	0.00
13	A_u	794	758	0.00
14	A_u	587	560	0.00
15	A_u	147	141	0.00
16	B_1g	989	944	0.00
17	B_1g	889	849	0.00
18	B_1g	718	686	0.00
19	B_1g	463	442	0.00
20	B_1u	3235	3088	32.24
21	B_1u	3220	3074	13.74
22	B_1u	1663	1588	0.00
23	B_1u	1476	1409	35.20
24	B_1u	1342	1281	30.81
25	B_1u	1186	1133	6.82
26	B_1u	1059	1012	0.09
27	B_1u	1009	963	25.33
28	B_1u	625	597	4.09
29	B_2g	945	903	0.00
30	B_2g	762	728	0.00
31	B_2g	438	419	0.00
32	B_2g	322	308	0.00
33	B_2u	3230	3084	39.89
34	B_2u	3208	3063	0.26
35	B_2u	1664	1589	1.74
36	B_2u	1490	1422	4.53
37	B_2u	1301	1242	4.87
38	B_2u	1158	1106	13.89
39	B_2u	1079	1031	0.37
40	B_2u	739	706	0.52
41	B_2u	217	207	0.86
42	B_3g	3229	3083	0.00
43	B_3g	3207	3063	0.00
44	B_3g	1670	1594	0.00
45	B_3g	1490	1423	0.00
46	B_3g	1311	1252	0.00
47	B_3g	1121	1070	0.00
48	B_3g	1000	955	0.00
49	B_3g	613	585	0.00
50	B_3g	568	542	0.00
51	B_3u	939	897	8.46
52	B_3u	751	717	166.32
53	B_3u	378	360	2.99
54	B_3u	106	101	3.28

Unscaled Zero Point Vibrational Energy (zpe) 34995.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33414.0 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 HSEh1PBE/6-31+G**

A	B	C
0.09409	0.02252	0.01817

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.751
C2	0.710	-0.751
C3	-0.710	0.751
C4	-0.710	-0.751
C5	1.444	1.909
C6	0.694	3.112
C7	-0.694	3.112
C8	-1.444	1.909
C9	1.444	-1.909
C10	0.694	-3.112
C11	-0.694	-3.112
C12	-1.444	-1.909
H13	2.529	1.929
H14	1.221	4.062
H15	-1.221	4.062
H16	-2.529	1.929
H17	2.529	-1.929
H18	1.221	-4.062
H19	-1.221	-4.062
H20	-2.529	-1.929

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		1.5018	1.4195	2.0665	1.3714	2.3611	2.7469	2.4454	2.7597	3.8629	4.1101	3.4227	2.1679	3.3502	3.8328	3.4468	3.2396	4.8399	5.1857	4.2042
C2	1.5018		2.0665	1.4195	2.7597	3.8629	4.1101	3.4227	1.3714	2.3611	2.7469	2.4454	3.2396	4.8399	5.1857	4.2042	2.1679	3.3502	3.8328	3.4468
C3	1.4195	2.0665		1.5018	2.4454	2.7469	2.3611	1.3714	3.4227	4.1101	3.8629	2.7597	3.4468	3.8328	3.3502	2.1679	4.2042	5.1857	4.8399	3.2396
C4	2.0665	1.4195	1.5018		3.4227	4.1101	3.8629	2.7597	2.4454	2.7469	2.3611	1.3714	4.2042	5.1857	4.8399	3.2396	3.4468	3.8328	3.3502	2.1679
C5	1.3714	2.7597	2.4454	3.4227		1.4170	2.4530	2.8876	3.8188	5.0770	5.4575	4.7876	1.0857	2.1640	3.4256	3.9731	3.9893	5.9754	6.5389	5.5247
C6	2.3611	3.8629	2.7469	4.1101	1.4170		1.3884	2.4530	5.0770	6.2239	6.3769	5.4575	2.1831	1.0863	2.1379	3.4335	5.3650	7.1932	7.4251	5.9838
C7	2.7469	4.1101	2.3611	3.8629	2.4530	1.3884		1.4170	5.4575	6.3769	6.2239	5.0770	3.4335	2.1379	1.0863	2.1831	5.9838	7.4251	7.1932	5.3650
C8	2.4454	3.4227	1.3714	2.7597	2.8876	2.4530	1.4170		4.7876	5.4575	5.0770	3.8188	3.9731	3.4256	2.1640	1.0857	5.5247	6.5389	5.9754	3.9893
C9	2.7597	1.3714	3.4227	2.4454	3.8188	5.0770	5.4575	4.7876		1.4170	2.4530	2.8876	3.9893	5.9754	6.5389	5.5247	1.0857	2.1640	3.4256	3.9731
C10	3.8629	2.3611	4.1101	2.7469	5.0770	6.2239	6.3769	5.4575	1.4170		1.3884	2.4530	5.3650	7.1932	7.4251	5.9838	2.1831	1.0863	2.1379	3.4335
C11	4.1101	2.7469	3.8629	2.3611	5.4575	6.3769	6.2239	5.0770	2.4530	1.3884		1.4170	5.9838	7.4251	7.1932	5.3650	3.4335	2.1379	1.0863	2.1831
C12	3.4227	2.4454	2.7597	1.3714	4.7876	5.4575	5.0770	3.8188	2.8876	2.4530	1.4170		5.5247	6.5389	5.9754	3.9893	3.9731	3.4256	2.1640	1.0857
H13	2.1679	3.2396	3.4468	4.2042	1.0857	2.1831	3.4335	3.9731	3.9893	5.3650	5.9838	5.5247		2.5018	4.3142	5.0586	3.8589	6.1325	7.0683	6.3624
H14	3.3502	4.8399	3.8328	5.1857	2.1640	1.0863	2.1379	3.4256	5.9754	7.1932	7.4251	6.5389	2.5018		2.4421	4.3142	6.1325	8.1238	8.4829	7.0683
H15	3.8328	5.1857	3.3502	4.8399	3.4256	2.1379	1.0863	2.1640	6.5389	7.4251	7.1932	5.9754	4.3142	2.4421		2.5018	7.0683	8.4829	8.1238	6.1325
H16	3.4468	4.2042	2.1679	3.2396	3.9731	3.4335	2.1831	1.0857	5.5247	5.9838	5.3650	3.9893	5.0586	4.3142	2.5018		6.3624	7.0683	6.1325	3.8589
H17	3.2396	2.1679	4.2042	3.4468	3.9893	5.3650	5.9838	5.5247	1.0857	2.1831	3.4335	3.9731	3.8589	6.1325	7.0683	6.3624		2.5018	4.3142	5.0586
H18	4.8399	3.3502	5.1857	3.8328	5.9754	7.1932	7.4251	6.5389	2.1640	1.0863	2.1379	3.4256	6.1325	8.1238	8.4829	7.0683	2.5018		2.4421	4.3142
H19	5.1857	3.8328	4.8399	3.3502	6.5389	7.4251	7.1932	5.9754	3.4256	2.1379	1.0863	2.1640	7.0683	8.4829	8.1238	6.1325	4.3142	2.4421		2.5018
H20	4.2042	3.4468	3.2396	2.1679	5.5247	5.9838	5.3650	3.9893	3.9731	3.4335	2.1831	1.0857	6.3624	7.0683	6.1325	3.8589	5.0586	4.3142	2.5018

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	147.641
C1	C3	C4	90.000	C1	C3	C8	122.359
C1	C5	C6	115.704	C1	C5	H13	123.417
C2	C1	C3	90.000	C2	C1	C5	147.641
C2	C4	C3	90.000	C2	C4	C12	122.359
C2	C9	C10	115.704	C2	C9	H17	123.417
C3	C1	C5	122.359	C3	C4	C12	147.641
C3	C8	C7	115.704	C3	C8	H16	123.417
C4	C2	C9	122.359	C4	C3	C8	147.641
C4	C12	C11	115.704	C4	C12	H20	123.417
C5	C6	C7	121.937	C5	C6	H14	119.049
C6	C5	H13	120.879	C6	C7	C8	121.937
C6	C7	H15	119.014	C7	C6	H14	119.014
C7	C8	H16	120.879	C8	C7	H15	119.049
C9	C10	C11	121.937	C9	C10	H18	119.049
C10	C9	H17	120.879	C10	C11	C12	121.937
C10	C11	H19	119.014	C11	C10	H18	119.014
C11	C12	H20	120.879	C12	C11	H19	119.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.093
3	C	-0.093
4	C	-0.093
5	C	-0.119
6	C	-0.111
7	C	-0.111
8	C	-0.119
9	C	-0.119
10	C	-0.111
11	C	-0.111
12	C	-0.119
13	H	0.167
14	H	0.157
15	H	0.157
16	H	0.167
17	H	0.167
18	H	0.157
19	H	0.157
20	H	0.167

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	-75.630	0.000	0.000
y	0.000	-60.220	0.000
z	0.000	0.000	-60.225

Traceless
	x	y	z
x	-15.408	0.000	0.000
y	0.000	7.708	0.000
z	0.000	0.000	7.700

Polar
3z²-r²	15.399
x²-y²	-15.411
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	10.267	0.000	0.000
y	0.000	20.272	0.000
z	0.000	0.000	32.806

<r²> (average value of r²) Å²

<r²>	560.397
(<r²>)^1/2	23.673

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)