CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-461.969734
Energy at 298.15K	-461.977590
HF Energy	-461.969734
Nuclear repulsion energy	587.524032

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3106	0.00
2	A_g	3207	3086	0.00
3	A_g	1731	1666	0.00
4	A_g	1526	1468	0.00
5	A_g	1456	1401	0.00
6	A_g	1230	1183	0.00
7	A_g	1139	1096	0.00
8	A_g	1025	986	0.00
9	A_g	783	754	0.00
10	A_g	400	385	0.00
11	A_u	1008	969	0.00
12	A_u	919	884	0.00
13	A_u	795	765	0.00
14	A_u	590	567	0.00
15	A_u	151	145	0.00
16	B_1g	1007	969	0.00
17	B_1g	906	872	0.00
18	B_1g	724	696	0.00
19	B_1g	462	444	0.00
20	B_1u	3227	3104	62.09
21	B_1u	3207	3085	34.49
22	B_1u	1642	1580	0.66
23	B_1u	1479	1423	34.05
24	B_1u	1339	1288	19.16
25	B_1u	1222	1175	5.44
26	B_1u	1058	1018	0.08
27	B_1u	998	960	14.18
28	B_1u	635	611	4.01
29	B_2g	961	925	0.00
30	B_2g	780	751	0.00
31	B_2g	444	427	0.00
32	B_2g	325	312	0.00
33	B_2u	3221	3099	76.35
34	B_2u	3192	3071	1.46
35	B_2u	1638	1576	1.45
36	B_2u	1501	1444	7.43
37	B_2u	1323	1272	1.34
38	B_2u	1169	1125	9.54
39	B_2u	1089	1048	0.90
40	B_2u	739	711	0.41
41	B_2u	212	204	0.90
42	B_3g	3220	3098	0.00
43	B_3g	3191	3070	0.00
44	B_3g	1657	1594	0.00
45	B_3g	1504	1447	0.00
46	B_3g	1344	1293	0.00
47	B_3g	1133	1090	0.00
48	B_3g	1023	984	0.00
49	B_3g	622	598	0.00
50	B_3g	568	547	0.00
51	B_3u	955	918	8.28
52	B_3u	767	738	149.33
53	B_3u	386	371	3.00
54	B_3u	107	103	2.95

Unscaled Zero Point Vibrational Energy (zpe) 35079.4 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 33749.9 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 TPSSh/6-31G

A	B	C
0.09300	0.02222	0.01794

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

Geometric Data calculated at TPSSh/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.717	0.758
C2	0.717	-0.758
C3	-0.717	0.758
C4	-0.717	-0.758
C5	1.452	1.923
C6	0.698	3.133
C7	-0.698	3.133
C8	-1.452	1.923
C9	1.452	-1.923
C10	0.698	-3.133
C11	-0.698	-3.133
C12	-1.452	-1.923
H13	2.536	1.946
H14	1.227	4.081
H15	-1.227	4.081
H16	-2.536	1.946
H17	2.536	-1.946
H18	1.227	-4.081
H19	-1.227	-4.081
H20	-2.536	-1.946

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		1.5163	1.4331	2.0863	1.3776	2.3750	2.7644	2.4617	2.7800	3.8912	4.1404	3.4483	2.1731	3.3620	3.8495	3.4629	3.2593	4.8662	5.2149	4.2300
C2	1.5163		2.0863	1.4331	2.7800	3.8912	4.1404	3.4483	1.3776	2.3750	2.7644	2.4617	3.2593	4.8662	5.2149	4.2300	2.1731	3.3620	3.8495	3.4629
C3	1.4331	2.0863		1.5163	2.4617	2.7644	2.3750	1.3776	3.4483	4.1404	3.8912	2.7800	3.4629	3.8495	3.3620	2.1731	4.2300	5.2149	4.8662	3.2593
C4	2.0863	1.4331	1.5163		3.4483	4.1404	3.8912	2.7800	2.4617	2.7644	2.3750	1.3776	4.2300	5.2149	4.8662	3.2593	3.4629	3.8495	3.3620	2.1731
C5	1.3776	2.7800	2.4617	3.4483		1.4259	2.4676	2.9044	3.8456	5.1118	5.4942	4.8191	1.0843	2.1702	3.4401	3.9885	4.0178	6.0083	6.5745	5.5565
C6	2.3750	3.8912	2.7644	4.1404	1.4259		1.3965	2.4676	5.1118	6.2661	6.4199	5.4942	2.1881	1.0854	2.1456	3.4455	5.4014	7.2336	7.4667	6.0215
C7	2.7644	4.1404	2.3750	3.8912	2.4676	1.3965		1.4259	5.4942	6.4199	6.2661	5.1118	3.4455	2.1456	1.0854	2.1881	6.0215	7.4667	7.2336	5.4014
C8	2.4617	3.4483	1.3776	2.7800	2.9044	2.4676	1.4259		4.8191	5.4942	5.1118	3.8456	3.9885	3.4401	2.1702	1.0843	5.5565	6.5745	6.0083	4.0178
C9	2.7800	1.3776	3.4483	2.4617	3.8456	5.1118	5.4942	4.8191		1.4259	2.4676	2.9044	4.0178	6.0083	6.5745	5.5565	1.0843	2.1702	3.4401	3.9885
C10	3.8912	2.3750	4.1404	2.7644	5.1118	6.2661	6.4199	5.4942	1.4259		1.3965	2.4676	5.4014	7.2336	7.4667	6.0215	2.1881	1.0854	2.1456	3.4455
C11	4.1404	2.7644	3.8912	2.3750	5.4942	6.4199	6.2661	5.1118	2.4676	1.3965		1.4259	6.0215	7.4667	7.2336	5.4014	3.4455	2.1456	1.0854	2.1881
C12	3.4483	2.4617	2.7800	1.3776	4.8191	5.4942	5.1118	3.8456	2.9044	2.4676	1.4259		5.5565	6.5745	6.0083	4.0178	3.9885	3.4401	2.1702	1.0843
H13	2.1731	3.2593	3.4629	4.2300	1.0843	2.1881	3.4455	3.9885	4.0178	5.4014	6.0215	5.5565		2.5050	4.3264	5.0725	3.8919	6.1678	7.1053	6.3935
H14	3.3620	4.8662	3.8495	5.2149	2.1702	1.0854	2.1456	3.4401	6.0083	7.2336	7.4667	6.5745	2.5050		2.4530	4.3264	6.1678	8.1625	8.5231	7.1053
H15	3.8495	5.2149	3.3620	4.8662	3.4401	2.1456	1.0854	2.1702	6.5745	7.4667	7.2336	6.0083	4.3264	2.4530		2.5050	7.1053	8.5231	8.1625	6.1678
H16	3.4629	4.2300	2.1731	3.2593	3.9885	3.4455	2.1881	1.0843	5.5565	6.0215	5.4014	4.0178	5.0725	4.3264	2.5050		6.3935	7.1053	6.1678	3.8919
H17	3.2593	2.1731	4.2300	3.4629	4.0178	5.4014	6.0215	5.5565	1.0843	2.1881	3.4455	3.9885	3.8919	6.1678	7.1053	6.3935		2.5050	4.3264	5.0725
H18	4.8662	3.3620	5.2149	3.8495	6.0083	7.2336	7.4667	6.5745	2.1702	1.0854	2.1456	3.4401	6.1678	8.1625	8.5231	7.1053	2.5050		2.4530	4.3264
H19	5.2149	3.8495	4.8662	3.3620	6.5745	7.4667	7.2336	6.0083	3.4401	2.1456	1.0854	2.1702	7.1053	8.5231	8.1625	6.1678	4.3264	2.4530		2.5050
H20	4.2300	3.4629	3.2593	2.1731	5.5565	6.0215	5.4014	4.0178	3.9885	3.4455	2.1881	1.0843	6.3935	7.1053	6.1678	3.8919	5.0725	4.3264	2.5050

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	147.722
C1	C3	C4	90.000	C1	C3	C8	122.278
C1	C5	C6	115.800	C1	C5	H13	123.501
C2	C1	C3	90.000	C2	C1	C5	147.722
C2	C4	C3	90.000	C2	C4	C12	122.278
C2	C9	C10	115.800	C2	C9	H17	123.501
C3	C1	C5	122.278	C3	C4	C12	147.722
C3	C8	C7	115.800	C3	C8	H16	123.501
C4	C2	C9	122.278	C4	C3	C8	147.722
C4	C12	C11	115.800	C4	C12	H20	123.501
C5	C6	C7	121.922	C5	C6	H14	118.953
C6	C5	H13	120.699	C6	C7	C8	121.922
C6	C7	H15	119.125	C7	C6	H14	119.125
C7	C8	H16	120.699	C8	C7	H15	118.953
C9	C10	C11	121.922	C9	C10	H18	118.953
C10	C9	H17	120.699	C10	C11	C12	121.922
C10	C11	H19	119.125	C11	C10	H18	119.125
C11	C12	H20	120.699	C12	C11	H19	118.953

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.024
2	C	-0.024
3	C	-0.024
4	C	-0.024
5	C	-0.129
6	C	-0.170
7	C	-0.170
8	C	-0.129
9	C	-0.129
10	C	-0.170
11	C	-0.170
12	C	-0.129
13	H	0.169
14	H	0.154
15	H	0.154
16	H	0.169
17	H	0.169
18	H	0.154
19	H	0.154
20	H	0.169

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	5.265	0.000	0.000
y	0.000	18.588	0.000
z	0.000	0.000	30.693

<r²> (average value of r²) Å²

<r²>	566.354
(<r²>)^1/2	23.798

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: TPSSh/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: TPSSh/6-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)