CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-462.160944
Energy at 298.15K	-462.168615
HF Energy	-462.160944
Nuclear repulsion energy	590.254586

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 TPSSh/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	3076	0.00
2	A_g	3177	3060	0.00
3	A_g	1710	1647	0.00
4	A_g	1512	1457	0.00
5	A_g	1440	1387	0.00
6	A_g	1195	1151	0.00
7	A_g	1139	1097	0.00
8	A_g	1014	977	0.00
9	A_g	776	747	0.00
10	A_g	398	383	0.00
11	A_u	965	929	0.00
12	A_u	887	855	0.00
13	A_u	791	762	0.00
14	A_u	581	559	0.00
15	A_u	145	139	0.00
16	B_1g	965	930	0.00
17	B_1g	876	844	0.00
18	B_1g	712	686	0.00
19	B_1g	457	440	0.00
20	B_1u	3193	3075	70.33
21	B_1u	3176	3059	24.62
22	B_1u	1634	1573	0.74
23	B_1u	1466	1412	31.64
24	B_1u	1314	1266	26.29
25	B_1u	1185	1142	10.08
26	B_1u	1047	1008	0.15
27	B_1u	992	956	19.51
28	B_1u	620	597	4.41
29	B_2g	918	884	0.00
30	B_2g	752	725	0.00
31	B_2g	429	413	0.00
32	B_2g	317	305	0.00
33	B_2u	3187	3070	84.93
34	B_2u	3163	3047	0.62
35	B_2u	1626	1566	1.96
36	B_2u	1485	1431	5.91
37	B_2u	1299	1252	3.35
38	B_2u	1151	1108	12.33
39	B_2u	1072	1033	0.79
40	B_2u	729	702	0.42
41	B_2u	212	204	0.85
42	B_3g	3186	3069	0.00
43	B_3g	3163	3046	0.00
44	B_3g	1637	1577	0.00
45	B_3g	1486	1432	0.00
46	B_3g	1316	1267	0.00
47	B_3g	1114	1073	0.00
48	B_3g	999	962	0.00
49	B_3g	603	581	0.00
50	B_3g	564	544	0.00
51	B_3u	915	881	5.83
52	B_3u	742	715	146.26
53	B_3u	370	357	3.14
54	B_3u	104	100	3.48

Unscaled Zero Point Vibrational Energy (zpe) 34549.2 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 33277.8 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 TPSSh/6-311G*

A	B	C
0.09387	0.02244	0.01811

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.753
C2	0.711	-0.753
C3	-0.711	0.753
C4	-0.711	-0.753
C5	1.446	1.914
C6	0.695	3.117
C7	-0.695	3.117
C8	-1.446	1.914
C9	1.446	-1.914
C10	0.695	-3.117
C11	-0.695	-3.117
C12	-1.446	-1.914
H13	2.531	1.936
H14	1.221	4.067
H15	-1.221	4.067
H16	-2.531	1.936
H17	2.531	-1.936
H18	1.221	-4.067
H19	-1.221	-4.067
H20	-2.531	-1.936

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		1.5060	1.4220	2.0712	1.3736	2.3644	2.7507	2.4491	2.7660	3.8703	4.1177	3.4295	2.1701	3.3530	3.8361	3.4505	3.2464	4.8469	5.1928	4.2114
C2	1.5060		2.0712	1.4220	2.7660	3.8703	4.1177	3.4295	1.3736	2.3644	2.7507	2.4491	3.2464	4.8469	5.1928	4.2114	2.1701	3.3530	3.8361	3.4505
C3	1.4220	2.0712		1.5060	2.4491	2.7507	2.3644	1.3736	3.4295	4.1177	3.8703	2.7660	3.4505	3.8361	3.3530	2.1701	4.2114	5.1928	4.8469	3.2464
C4	2.0712	1.4220	1.5060		3.4295	4.1177	3.8703	2.7660	2.4491	2.7507	2.3644	1.3736	4.2114	5.1928	4.8469	3.2464	3.4505	3.8361	3.3530	2.1701
C5	1.3736	2.7660	2.4491	3.4295		1.4187	2.4557	2.8912	3.8272	5.0866	5.4673	4.7966	1.0852	2.1650	3.4276	3.9763	3.9992	5.9848	6.5482	5.5341
C6	2.3644	3.8703	2.7507	4.1177	1.4187		1.3896	2.4557	5.0866	6.2346	6.3876	5.4673	2.1833	1.0858	2.1384	3.4351	5.3760	7.2035	7.4354	5.9945
C7	2.7507	4.1177	2.3644	3.8703	2.4557	1.3896		1.4187	5.4673	6.3876	6.2346	5.0866	3.4351	2.1384	1.0858	2.1833	5.9945	7.4354	7.2035	5.3760
C8	2.4491	3.4295	1.3736	2.7660	2.8912	2.4557	1.4187		4.7966	5.4673	5.0866	3.8272	3.9763	3.4276	2.1650	1.0852	5.5341	6.5482	5.9848	3.9992
C9	2.7660	1.3736	3.4295	2.4491	3.8272	5.0866	5.4673	4.7966		1.4187	2.4557	2.8912	3.9992	5.9848	6.5482	5.5341	1.0852	2.1650	3.4276	3.9763
C10	3.8703	2.3644	4.1177	2.7507	5.0866	6.2346	6.3876	5.4673	1.4187		1.3896	2.4557	5.3760	7.2035	7.4354	5.9945	2.1833	1.0858	2.1384	3.4351
C11	4.1177	2.7507	3.8703	2.3644	5.4673	6.3876	6.2346	5.0866	2.4557	1.3896		1.4187	5.9945	7.4354	7.2035	5.3760	3.4351	2.1384	1.0858	2.1833
C12	3.4295	2.4491	2.7660	1.3736	4.7966	5.4673	5.0866	3.8272	2.8912	2.4557	1.4187		5.5341	6.5482	5.9848	3.9992	3.9763	3.4276	2.1650	1.0852
H13	2.1701	3.2464	3.4505	4.2114	1.0852	2.1833	3.4351	3.9763	3.9992	5.3760	5.9945	5.5341		2.5015	4.3149	5.0612	3.8711	6.1437	7.0786	6.3719
H14	3.3530	4.8469	3.8361	5.1928	2.1650	1.0858	2.1384	3.4276	5.9848	7.2035	7.4354	6.5482	2.5015		2.4423	4.3149	6.1437	8.1339	8.4927	7.0786
H15	3.8361	5.1928	3.3530	4.8469	3.4276	2.1384	1.0858	2.1650	6.5482	7.4354	7.2035	5.9848	4.3149	2.4423		2.5015	7.0786	8.4927	8.1339	6.1437
H16	3.4505	4.2114	2.1701	3.2464	3.9763	3.4351	2.1833	1.0852	5.5341	5.9945	5.3760	3.9992	5.0612	4.3149	2.5015		6.3719	7.0786	6.1437	3.8711
H17	3.2464	2.1701	4.2114	3.4505	3.9992	5.3760	5.9945	5.5341	1.0852	2.1833	3.4351	3.9763	3.8711	6.1437	7.0786	6.3719		2.5015	4.3149	5.0612
H18	4.8469	3.3530	5.1928	3.8361	5.9848	7.2035	7.4354	6.5482	2.1650	1.0858	2.1384	3.4276	6.1437	8.1339	8.4927	7.0786	2.5015		2.4423	4.3149
H19	5.1928	3.8361	4.8469	3.3530	6.5482	7.4354	7.2035	5.9848	3.4276	2.1384	1.0858	2.1650	7.0786	8.4927	8.1339	6.1437	4.3149	2.4423		2.5015
H20	4.2114	3.4505	3.2464	2.1701	5.5341	5.9945	5.3760	3.9992	3.9763	3.4351	2.1833	1.0852	6.3719	7.0786	6.1437	3.8711	5.0612	4.3149	2.5015

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	147.667
C1	C3	C4	90.000	C1	C3	C8	122.333
C1	C5	C6	115.713	C1	C5	H13	123.491
C2	C1	C3	90.000	C2	C1	C5	147.667
C2	C4	C3	90.000	C2	C4	C12	122.333
C2	C9	C10	115.713	C2	C9	H17	123.491
C3	C1	C5	122.333	C3	C4	C12	147.667
C3	C8	C7	115.713	C3	C8	H16	123.491
C4	C2	C9	122.333	C4	C3	C8	147.667
C4	C12	C11	115.713	C4	C12	H20	123.491
C5	C6	C7	121.954	C5	C6	H14	119.048
C6	C5	H13	120.796	C6	C7	C8	121.954
C6	C7	H15	118.998	C7	C6	H14	118.998
C7	C8	H16	120.796	C8	C7	H15	119.048
C9	C10	C11	121.954	C9	C10	H18	119.048
C10	C9	H17	120.796	C10	C11	C12	121.954
C10	C11	H19	118.998	C11	C10	H18	118.998
C11	C12	H20	120.796	C12	C11	H19	119.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	0.026
3	C	0.026
4	C	0.026
5	C	-0.205
6	C	-0.188
7	C	-0.188
8	C	-0.205
9	C	-0.205
10	C	-0.188
11	C	-0.188
12	C	-0.205
13	H	0.183
14	H	0.185
15	H	0.185
16	H	0.183
17	H	0.183
18	H	0.185
19	H	0.185
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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.315	0.000	0.000
y	0.000	19.420	0.000
z	0.000	0.000	32.187

<r²> (average value of r²) Å²

<r²>	561.673
(<r²>)^1/2	23.700

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: TPSSh/6-311G*

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: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)