CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-459.477858
Energy at 298.15K	-459.485728
HF Energy	-459.477858
Nuclear repulsion energy	588.036095

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3111	0.00
2	A_g	3206	3093	0.00
3	A_g	1702	1642	0.00
4	A_g	1487	1434	0.00
5	A_g	1444	1394	0.00
6	A_g	1236	1193	0.00
7	A_g	1093	1055	0.00
8	A_g	1010	975	0.00
9	A_g	784	756	0.00
10	A_g	396	382	0.00
11	A_u	1015	979	0.00
12	A_u	917	885	0.00
13	A_u	807	779	0.00
14	A_u	601	580	0.00
15	A_u	153	148	0.00
16	B_1g	1014	979	0.00
17	B_1g	903	872	0.00
18	B_1g	745	719	0.00
19	B_1g	467	451	0.00
20	B_1u	3223	3109	28.27
21	B_1u	3205	3093	19.21
22	B_1u	1622	1565	2.40
23	B_1u	1464	1413	38.78
24	B_1u	1294	1248	11.40
25	B_1u	1222	1180	9.89
26	B_1u	1045	1008	0.02
27	B_1u	979	945	16.12
28	B_1u	650	627	3.67
29	B_2g	962	928	0.00
30	B_2g	773	746	0.00
31	B_2g	426	411	0.00
32	B_2g	321	309	0.00
33	B_2u	3218	3105	32.18
34	B_2u	3192	3080	0.94
35	B_2u	1607	1550	0.81
36	B_2u	1498	1446	12.43
37	B_2u	1318	1271	0.65
38	B_2u	1157	1116	9.23
39	B_2u	1088	1050	0.61
40	B_2u	741	715	0.25
41	B_2u	207	199	0.97
42	B_3g	3217	3104	0.00
43	B_3g	3192	3080	0.00
44	B_3g	1651	1593	0.00
45	B_3g	1501	1448	0.00
46	B_3g	1358	1310	0.00
47	B_3g	1124	1085	0.00
48	B_3g	1042	1006	0.00
49	B_3g	637	614	0.00
50	B_3g	575	555	0.00
51	B_3u	956	922	9.11
52	B_3u	761	734	150.88
53	B_3u	390	377	3.97
54	B_3u	100	97	3.76

Unscaled Zero Point Vibrational Energy (zpe) 34958.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 33731.4 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 B3LYPultrafine/3-21G

A	B	C
0.09360	0.02219	0.01793

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.717	0.765
C2	0.717	-0.765
C3	-0.717	0.765
C4	-0.717	-0.765
C5	1.447	1.924
C6	0.695	3.135
C7	-0.695	3.135
C8	-1.447	1.924
C9	1.447	-1.924
C10	0.695	-3.135
C11	-0.695	-3.135
C12	-1.447	-1.924
H13	2.529	1.946
H14	1.224	4.080
H15	-1.224	4.080
H16	-2.529	1.946
H17	2.529	-1.946
H18	1.224	-4.080
H19	-1.224	-4.080
H20	-2.529	-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		1.5300	1.4338	2.0968	1.3699	2.3696	2.7581	2.4545	2.7867	3.8996	4.1472	3.4516	2.1630	3.3540	3.8419	3.4542	3.2608	4.8719	5.2198	4.2291
C2	1.5300		2.0968	1.4338	2.7867	3.8996	4.1472	3.4516	1.3699	2.3696	2.7581	2.4545	3.2608	4.8719	5.2198	4.2291	2.1630	3.3540	3.8419	3.4542
C3	1.4338	2.0968		1.5300	2.4545	2.7581	2.3696	1.3699	3.4516	4.1472	3.8996	2.7867	3.4542	3.8419	3.3540	2.1630	4.2291	5.2198	4.8719	3.2608
C4	2.0968	1.4338	1.5300		3.4516	4.1472	3.8996	2.7867	2.4545	2.7581	2.3696	1.3699	4.2291	5.2198	4.8719	3.2608	3.4542	3.8419	3.3540	2.1630
C5	1.3699	2.7867	2.4545	3.4516		1.4247	2.4596	2.8932	3.8488	5.1145	5.4935	4.8150	1.0828	2.1674	3.4325	3.9759	4.0187	6.0089	6.5720	5.5484
C6	2.3696	3.8996	2.7581	4.1472	1.4247		1.3895	2.4596	5.1145	6.2691	6.4212	5.4935	2.1860	1.0840	2.1395	3.4362	5.4013	7.2343	7.4658	6.0169
C7	2.7581	4.1472	2.3696	3.8996	2.4596	1.3895		1.4247	5.4935	6.4212	6.2691	5.1145	3.4362	2.1395	1.0840	2.1860	6.0169	7.4658	7.2343	5.4013
C8	2.4545	3.4516	1.3699	2.7867	2.8932	2.4596	1.4247		4.8150	5.4935	5.1145	3.8488	3.9759	3.4325	2.1674	1.0828	5.5484	6.5720	6.0089	4.0187
C9	2.7867	1.3699	3.4516	2.4545	3.8488	5.1145	5.4935	4.8150		1.4247	2.4596	2.8932	4.0187	6.0089	6.5720	5.5484	1.0828	2.1674	3.4325	3.9759
C10	3.8996	2.3696	4.1472	2.7581	5.1145	6.2691	6.4212	5.4935	1.4247		1.3895	2.4596	5.4013	7.2343	7.4658	6.0169	2.1860	1.0840	2.1395	3.4362
C11	4.1472	2.7581	3.8996	2.3696	5.4935	6.4212	6.2691	5.1145	2.4596	1.3895		1.4247	6.0169	7.4658	7.2343	5.4013	3.4362	2.1395	1.0840	2.1860
C12	3.4516	2.4545	2.7867	1.3699	4.8150	5.4935	5.1145	3.8488	2.8932	2.4596	1.4247		5.5484	6.5720	6.0089	4.0187	3.9759	3.4325	2.1674	1.0828
H13	2.1630	3.2608	3.4542	4.2291	1.0828	2.1860	3.4362	3.9759	4.0187	5.4013	6.0169	5.5484		2.5019	4.3181	5.0584	3.8915	6.1658	7.0995	6.3821
H14	3.3540	4.8719	3.8419	5.2198	2.1674	1.0840	2.1395	3.4325	6.0089	7.2343	7.4658	6.5720	2.5019		2.4486	4.3181	6.1658	8.1607	8.5202	7.0995
H15	3.8419	5.2198	3.3540	4.8719	3.4325	2.1395	1.0840	2.1674	6.5720	7.4658	7.2343	6.0089	4.3181	2.4486		2.5019	7.0995	8.5202	8.1607	6.1658
H16	3.4542	4.2291	2.1630	3.2608	3.9759	3.4362	2.1860	1.0828	5.5484	6.0169	5.4013	4.0187	5.0584	4.3181	2.5019		6.3821	7.0995	6.1658	3.8915
H17	3.2608	2.1630	4.2291	3.4542	4.0187	5.4013	6.0169	5.5484	1.0828	2.1860	3.4362	3.9759	3.8915	6.1658	7.0995	6.3821		2.5019	4.3181	5.0584
H18	4.8719	3.3540	5.2198	3.8419	6.0089	7.2343	7.4658	6.5720	2.1674	1.0840	2.1395	3.4325	6.1658	8.1607	8.5202	7.0995	2.5019		2.4486	4.3181
H19	5.2198	3.8419	4.8719	3.3540	6.5720	7.4658	7.2343	6.0089	3.4325	2.1395	1.0840	2.1674	7.0995	8.5202	8.1607	6.1658	4.3181	2.4486		2.5019
H20	4.2291	3.4542	3.2608	2.1630	5.5484	6.0169	5.4013	4.0187	3.9759	3.4362	2.1860	1.0828	6.3821	7.0995	6.1658	3.8915	5.0584	4.3181	2.5019

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	147.815
C1	C3	C4	90.000	C1	C3	C8	122.185
C1	C5	C6	115.963	C1	C5	H13	123.314
C2	C1	C3	90.000	C2	C1	C5	147.815
C2	C4	C3	90.000	C2	C4	C12	122.185
C2	C9	C10	115.963	C2	C9	H17	123.314
C3	C1	C5	122.185	C3	C4	C12	147.815
C3	C8	C7	115.963	C3	C8	H16	123.314
C4	C2	C9	122.185	C4	C3	C8	147.815
C4	C12	C11	115.963	C4	C12	H20	123.314
C5	C6	C7	121.852	C5	C6	H14	118.904
C6	C5	H13	120.724	C6	C7	C8	121.852
C6	C7	H15	119.244	C7	C6	H14	119.244
C7	C8	H16	120.724	C8	C7	H15	118.904
C9	C10	C11	121.852	C9	C10	H18	118.904
C10	C9	H17	120.724	C10	C11	C12	121.852
C10	C11	H19	119.244	C11	C10	H18	119.244
C11	C12	H20	120.724	C12	C11	H19	118.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.058
2	C	0.058
3	C	0.058
4	C	0.058
5	C	-0.259
6	C	-0.177
7	C	-0.177
8	C	-0.259
9	C	-0.259
10	C	-0.177
11	C	-0.177
12	C	-0.259
13	H	0.189
14	H	0.190
15	H	0.190
16	H	0.189
17	H	0.189
18	H	0.190
19	H	0.190
20	H	0.189

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	-76.035	0.000	0.000
y	0.000	-59.625	0.000
z	0.000	0.000	-57.994

Traceless
	x	y	z
x	-17.225	0.000	0.000
y	0.000	7.390	0.000
z	0.000	0.000	9.835

Polar
3z²-r²	19.671
x²-y²	-16.410
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	4.218	0.000	0.000
y	0.000	17.728	0.000
z	0.000	0.000	29.109

<r²> (average value of r²) Å²

<r²>	566.517
(<r²>)^1/2	23.802

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYPultrafine/3-21G

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: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)