CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-459.161319
Energy at 298.15K	-459.169839
HF Energy	-459.161319
Nuclear repulsion energy	595.449303

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3349	3049	0.00
2	A_g	3331	3033	0.00
3	A_g	1831	1667	0.00
4	A_g	1593	1450	0.00
5	A_g	1536	1398	0.00
6	A_g	1267	1154	0.00
7	A_g	1187	1081	0.00
8	A_g	1053	958	0.00
9	A_g	833	759	0.00
10	A_g	425	387	0.00
11	A_u	1108	1008	0.00
12	A_u	1008	918	0.00
13	A_u	899	819	0.00
14	A_u	642	584	0.00
15	A_u	162	147	0.00
16	B_1g	1108	1009	0.00
17	B_1g	991	902	0.00
18	B_1g	787	716	0.00
19	B_1g	509	463	0.00
20	B_1u	3348	3048	42.46
21	B_1u	3331	3032	17.57
22	B_1u	1777	1618	2.45
23	B_1u	1581	1439	56.39
24	B_1u	1326	1207	11.62
25	B_1u	1196	1089	37.38
26	B_1u	1124	1023	1.32
27	B_1u	988	899	82.79
28	B_1u	671	611	2.74
29	B_2g	1053	959	0.00
30	B_2g	844	769	0.00
31	B_2g	468	426	0.00
32	B_2g	351	319	0.00
33	B_2u	3343	3043	50.18
34	B_2u	3316	3019	0.81
35	B_2u	1789	1628	1.18
36	B_2u	1592	1450	9.68
37	B_2u	1398	1273	1.19
38	B_2u	1225	1115	11.60
39	B_2u	1147	1044	0.06
40	B_2u	788	717	0.63
41	B_2u	230	209	0.65
42	B_3g	3342	3042	0.00
43	B_3g	3315	3018	0.00
44	B_3g	1791	1631	0.00
45	B_3g	1597	1454	0.00
46	B_3g	1422	1295	0.00
47	B_3g	1177	1072	0.00
48	B_3g	1081	984	0.00
49	B_3g	657	598	0.00
50	B_3g	614	559	0.00
51	B_3u	1046	952	9.35
52	B_3u	831	756	169.36
53	B_3u	414	377	4.20
54	B_3u	116	106	3.68

Unscaled Zero Point Vibrational Energy (zpe) 36951.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33641.0 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 HF/aug-cc-pVTZ

A	B	C
0.09585	0.02279	0.01841

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.705	0.753
C2	0.705	-0.753
C3	-0.705	0.753
C4	-0.705	-0.753
C5	1.432	1.894
C6	0.685	3.095
C7	-0.685	3.095
C8	-1.432	1.894
C9	1.432	-1.894
C10	0.685	-3.095
C11	-0.685	-3.095
C12	-1.432	-1.894
H13	2.504	1.915
H14	1.206	4.034
H15	-1.206	4.034
H16	-2.504	1.915
H17	2.504	-1.915
H18	1.206	-4.034
H19	-1.206	-4.034
H20	-2.504	-1.915

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		1.5052	1.4104	2.0627	1.3532	2.3429	2.7241	2.4226	2.7448	3.8481	4.0914	3.4017	2.1415	3.3189	3.7970	3.4130	3.2173	4.8123	5.1537	4.1730
C2	1.5052		2.0627	1.4104	2.7448	3.8481	4.0914	3.4017	1.3532	2.3429	2.7241	2.4226	3.2173	4.8123	5.1537	4.1730	2.1415	3.3189	3.7970	3.4130
C3	1.4104	2.0627		1.5052	2.4226	2.7241	2.3429	1.3532	3.4017	4.0914	3.8481	2.7448	3.4130	3.7970	3.3189	2.1415	4.1730	5.1537	4.8123	3.2173
C4	2.0627	1.4104	1.5052		3.4017	4.0914	3.8481	2.7448	2.4226	2.7241	2.3429	1.3532	4.1730	5.1537	4.8123	3.2173	3.4130	3.7970	3.3189	2.1415
C5	1.3532	2.7448	2.4226	3.4017		1.4143	2.4334	2.8630	3.7886	5.0453	5.4200	4.7487	1.0726	2.1510	3.3960	3.9354	3.9573	5.9321	6.4882	5.4770
C6	2.3429	3.8481	2.7241	4.0914	1.4143		1.3695	2.4334	5.0453	6.1909	6.3405	5.4200	2.1686	1.0732	2.1108	3.4002	5.3303	7.1480	7.3755	5.9389
C7	2.7241	4.0914	2.3429	3.8481	2.4334	1.3695		1.4143	5.4200	6.3405	6.1909	5.0453	3.4002	2.1108	1.0732	2.1686	5.9389	7.3755	7.1480	5.3303
C8	2.4226	3.4017	1.3532	2.7448	2.8630	2.4334	1.4143		4.7487	5.4200	5.0453	3.7886	3.9354	3.3960	2.1510	1.0726	5.4770	6.4882	5.9321	3.9573
C9	2.7448	1.3532	3.4017	2.4226	3.7886	5.0453	5.4200	4.7487		1.4143	2.4334	2.8630	3.9573	5.9321	6.4882	5.4770	1.0726	2.1510	3.3960	3.9354
C10	3.8481	2.3429	4.0914	2.7241	5.0453	6.1909	6.3405	5.4200	1.4143		1.3695	2.4334	5.3303	7.1480	7.3755	5.9389	2.1686	1.0732	2.1108	3.4002
C11	4.0914	2.7241	3.8481	2.3429	5.4200	6.3405	6.1909	5.0453	2.4334	1.3695		1.4143	5.9389	7.3755	7.1480	5.3303	3.4002	2.1108	1.0732	2.1686
C12	3.4017	2.4226	2.7448	1.3532	4.7487	5.4200	5.0453	3.7886	2.8630	2.4334	1.4143		5.4770	6.4882	5.9321	3.9573	3.9354	3.3960	2.1510	1.0726
H13	2.1415	3.2173	3.4130	4.1730	1.0726	2.1686	3.4002	3.9354	3.9573	5.3303	5.9389	5.4770		2.4845	4.2723	5.0077	3.8298	6.0883	7.0105	6.3043
H14	3.3189	4.8123	3.7970	5.1537	2.1510	1.0732	2.1108	3.3960	5.9321	7.1480	7.3755	6.4882	2.4845		2.4122	4.2723	6.0883	8.0670	8.4200	7.0105
H15	3.7970	5.1537	3.3189	4.8123	3.3960	2.1108	1.0732	2.1510	6.4882	7.3755	7.1480	5.9321	4.2723	2.4122		2.4845	7.0105	8.4200	8.0670	6.0883
H16	3.4130	4.1730	2.1415	3.2173	3.9354	3.4002	2.1686	1.0726	5.4770	5.9389	5.3303	3.9573	5.0077	4.2723	2.4845		6.3043	7.0105	6.0883	3.8298
H17	3.2173	2.1415	4.1730	3.4130	3.9573	5.3303	5.9389	5.4770	1.0726	2.1686	3.4002	3.9354	3.8298	6.0883	7.0105	6.3043		2.4845	4.2723	5.0077
H18	4.8123	3.3189	5.1537	3.7970	5.9321	7.1480	7.3755	6.4882	2.1510	1.0732	2.1108	3.3960	6.0883	8.0670	8.4200	7.0105	2.4845		2.4122	4.2723
H19	5.1537	3.7970	4.8123	3.3189	6.4882	7.3755	7.1480	5.9321	3.3960	2.1108	1.0732	2.1510	7.0105	8.4200	8.0670	6.0883	4.2723	2.4122		2.4845
H20	4.1730	3.4130	3.2173	2.1415	5.4770	5.9389	5.3303	3.9573	3.9354	3.4002	2.1686	1.0726	6.3043	7.0105	6.0883	3.8298	5.0077	4.2723	2.4845

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	147.537
C1	C3	C4	90.000	C1	C3	C8	122.463
C1	C5	C6	115.667	C1	C5	H13	123.561
C2	C1	C3	90.000	C2	C1	C5	147.537
C2	C4	C3	90.000	C2	C4	C12	122.463
C2	C9	C10	115.667	C2	C9	H17	123.561
C3	C1	C5	122.463	C3	C4	C12	147.537
C3	C8	C7	115.667	C3	C8	H16	123.561
C4	C2	C9	122.463	C4	C3	C8	147.537
C4	C12	C11	115.667	C4	C12	H20	123.561
C5	C6	C7	121.869	C5	C6	H14	119.068
C6	C5	H13	120.771	C6	C7	C8	121.869
C6	C7	H15	119.063	C7	C6	H14	119.063
C7	C8	H16	120.771	C8	C7	H15	119.068
C9	C10	C11	121.869	C9	C10	H18	119.068
C10	C9	H17	120.771	C10	C11	C12	121.869
C10	C11	H19	119.063	C11	C10	H18	119.063
C11	C12	H20	120.771	C12	C11	H19	119.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.516
2	C	0.516
3	C	0.516
4	C	0.516
5	C	-1.019
6	C	-0.335
7	C	-0.335
8	C	-1.019
9	C	-1.019
10	C	-0.335
11	C	-0.335
12	C	-1.019
13	H	0.411
14	H	0.427
15	H	0.427
16	H	0.411
17	H	0.411
18	H	0.427
19	H	0.427
20	H	0.411

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	-76.577	0.000	0.000
y	0.000	-60.684	0.000
z	0.000	0.000	-61.757

Traceless
	x	y	z
x	-15.356	0.000	0.000
y	0.000	8.483	0.000
z	0.000	0.000	6.874

Polar
3z²-r²	13.747
x²-y²	-15.893
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	11.146	0.000	0.000
y	0.000	19.975	0.000
z	0.000	0.000	30.830

<r²> (average value of r²) Å²

<r²>	554.122
(<r²>)^1/2	23.540

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)