CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-461.857580
Energy at 298.15K	-461.865319
HF Energy	-461.857580
Nuclear repulsion energy	590.714460

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3084	0.00
2	A_g	3208	3069	0.00
3	A_g	1737	1662	0.00
4	A_g	1538	1472	0.00
5	A_g	1452	1389	0.00
6	A_g	1203	1150	0.00
7	A_g	1158	1107	0.00
8	A_g	1029	985	0.00
9	A_g	785	751	0.00
10	A_g	403	386	0.00
11	A_u	974	932	0.00
12	A_u	900	861	0.00
13	A_u	815	780	0.00
14	A_u	585	560	0.00
15	A_u	148	142	0.00
16	B_1g	974	932	0.00
17	B_1g	885	846	0.00
18	B_1g	719	687	0.00
19	B_1g	463	443	0.00
20	B_1u	3223	3083	44.72
21	B_1u	3207	3068	19.82
22	B_1u	1661	1589	0.47
23	B_1u	1481	1416	34.58
24	B_1u	1337	1279	32.52
25	B_1u	1193	1142	8.19
26	B_1u	1061	1015	0.09
27	B_1u	1009	965	17.74
28	B_1u	625	598	4.50
29	B_2g	928	888	0.00
30	B_2g	761	728	0.00
31	B_2g	446	427	0.00
32	B_2g	324	310	0.00
33	B_2u	3218	3079	52.16
34	B_2u	3195	3056	0.62
35	B_2u	1658	1586	1.94
36	B_2u	1496	1431	5.77
37	B_2u	1306	1249	2.98
38	B_2u	1160	1109	11.33
39	B_2u	1077	1031	1.18
40	B_2u	737	705	0.43
41	B_2u	216	207	0.80
42	B_3g	3217	3078	0.00
43	B_3g	3195	3056	0.00
44	B_3g	1666	1594	0.00
45	B_3g	1497	1432	0.00
46	B_3g	1317	1260	0.00
47	B_3g	1124	1076	0.00
48	B_3g	997	953	0.00
49	B_3g	612	585	0.00
50	B_3g	566	542	0.00
51	B_3u	923	883	6.99
52	B_3u	749	717	121.41
53	B_3u	378	362	1.76
54	B_3u	108	103	2.32

Unscaled Zero Point Vibrational Energy (zpe) 34931.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33419.0 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 B3PW91/6-31G*

A	B	C
0.09403	0.02248	0.01814

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.752
C2	0.710	-0.752
C3	-0.710	0.752
C4	-0.710	-0.752
C5	1.444	1.912
C6	0.694	3.115
C7	-0.694	3.115
C8	-1.444	1.912
C9	1.444	-1.912
C10	0.694	-3.115
C11	-0.694	-3.115
C12	-1.444	-1.912
H13	2.530	1.932
H14	1.223	4.065
H15	-1.223	4.065
H16	-2.530	1.932
H17	2.530	-1.932
H18	1.223	-4.065
H19	-1.223	-4.065
H20	-2.530	-1.932

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		1.5044	1.4209	2.0693	1.3720	2.3625	2.7486	2.4465	2.7630	3.8669	4.1141	3.4260	2.1690	3.3519	3.8354	3.4489	3.2432	4.8441	5.1904	4.2082
C2	1.5044		2.0693	1.4209	2.7630	3.8669	4.1141	3.4260	1.3720	2.3625	2.7486	2.4465	3.2432	4.8441	5.1904	4.2082	2.1690	3.3519	3.8354	3.4489
C3	1.4209	2.0693		1.5044	2.4465	2.7486	2.3625	1.3720	3.4260	4.1141	3.8669	2.7630	3.4489	3.8354	3.3519	2.1690	4.2082	5.1904	4.8441	3.2432
C4	2.0693	1.4209	1.5044		3.4260	4.1141	3.8669	2.7630	2.4465	2.7486	2.3625	1.3720	4.2082	5.1904	4.8441	3.2432	3.4489	3.8354	3.3519	2.1690
C5	1.3720	2.7630	2.4465	3.4260		1.4174	2.4534	2.8878	3.8233	5.0819	5.4622	4.7914	1.0866	2.1643	3.4275	3.9742	3.9945	5.9804	6.5444	5.5290
C6	2.3625	3.8669	2.7486	4.1141	1.4174		1.3886	2.4534	5.0819	6.2294	6.3823	5.4622	2.1837	1.0872	2.1397	3.4345	5.3705	7.1988	7.4309	5.9892
C7	2.7486	4.1141	2.3625	3.8669	2.4534	1.3886		1.4174	5.4622	6.3823	6.2294	5.0819	3.4345	2.1397	1.0872	2.1837	5.9892	7.4309	7.1988	5.3705
C8	2.4465	3.4260	1.3720	2.7630	2.8878	2.4534	1.4174		4.7914	5.4622	5.0819	3.8233	3.9742	3.4275	2.1643	1.0866	5.5290	6.5444	5.9804	3.9945
C9	2.7630	1.3720	3.4260	2.4465	3.8233	5.0819	5.4622	4.7914		1.4174	2.4534	2.8878	3.9945	5.9804	6.5444	5.5290	1.0866	2.1643	3.4275	3.9742
C10	3.8669	2.3625	4.1141	2.7486	5.0819	6.2294	6.3823	5.4622	1.4174		1.3886	2.4534	5.3705	7.1988	7.4309	5.9892	2.1837	1.0872	2.1397	3.4345
C11	4.1141	2.7486	3.8669	2.3625	5.4622	6.3823	6.2294	5.0819	2.4534	1.3886		1.4174	5.9892	7.4309	7.1988	5.3705	3.4345	2.1397	1.0872	2.1837
C12	3.4260	2.4465	2.7630	1.3720	4.7914	5.4622	5.0819	3.8233	2.8878	2.4534	1.4174		5.5290	6.5444	5.9804	3.9945	3.9742	3.4275	2.1643	1.0866
H13	2.1690	3.2432	3.4489	4.2082	1.0866	2.1837	3.4345	3.9742	3.9945	5.3705	5.9892	5.5290		2.5012	4.3167	5.0606	3.8646	6.1378	7.0746	6.3674
H14	3.3519	4.8441	3.8354	5.1904	2.1643	1.0872	2.1397	3.4275	5.9804	7.1988	7.4309	6.5444	2.5012		2.4458	4.3167	6.1378	8.1294	8.4893	7.0746
H15	3.8354	5.1904	3.3519	4.8441	3.4275	2.1397	1.0872	2.1643	6.5444	7.4309	7.1988	5.9804	4.3167	2.4458		2.5012	7.0746	8.4893	8.1294	6.1378
H16	3.4489	4.2082	2.1690	3.2432	3.9742	3.4345	2.1837	1.0866	5.5290	5.9892	5.3705	3.9945	5.0606	4.3167	2.5012		6.3674	7.0746	6.1378	3.8646
H17	3.2432	2.1690	4.2082	3.4489	3.9945	5.3705	5.9892	5.5290	1.0866	2.1837	3.4345	3.9742	3.8646	6.1378	7.0746	6.3674		2.5012	4.3167	5.0606
H18	4.8441	3.3519	5.1904	3.8354	5.9804	7.1988	7.4309	6.5444	2.1643	1.0872	2.1397	3.4275	6.1378	8.1294	8.4893	7.0746	2.5012		2.4458	4.3167
H19	5.1904	3.8354	4.8441	3.3519	6.5444	7.4309	7.1988	5.9804	3.4275	2.1397	1.0872	2.1643	7.0746	8.4893	8.1294	6.1378	4.3167	2.4458		2.5012
H20	4.2082	3.4489	3.2432	2.1690	5.5290	5.9892	5.3705	3.9945	3.9742	3.4345	2.1837	1.0866	6.3674	7.0746	6.1378	3.8646	5.0606	4.3167	2.5012

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	147.683
C1	C3	C4	90.000	C1	C3	C8	122.317
C1	C5	C6	115.756	C1	C5	H13	123.406
C2	C1	C3	90.000	C2	C1	C5	147.683
C2	C4	C3	90.000	C2	C4	C12	122.317
C2	C9	C10	115.756	C2	C9	H17	123.406
C3	C1	C5	122.317	C3	C4	C12	147.683
C3	C8	C7	115.756	C3	C8	H16	123.406
C4	C2	C9	122.317	C4	C3	C8	147.683
C4	C12	C11	115.756	C4	C12	H20	123.406
C5	C6	C7	121.926	C5	C6	H14	118.981
C6	C5	H13	120.838	C6	C7	C8	121.926
C6	C7	H15	119.092	C7	C6	H14	119.092
C7	C8	H16	120.838	C8	C7	H15	118.981
C9	C10	C11	121.926	C9	C10	H18	118.981
C10	C9	H17	120.838	C10	C11	C12	121.926
C10	C11	H19	119.092	C11	C10	H18	119.092
C11	C12	H20	120.838	C12	C11	H19	118.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	0.093
3	C	0.093
4	C	0.093
5	C	-0.258
6	C	-0.171
7	C	-0.171
8	C	-0.258
9	C	-0.258
10	C	-0.171
11	C	-0.171
12	C	-0.258
13	H	0.172
14	H	0.164
15	H	0.164
16	H	0.172
17	H	0.172
18	H	0.164
19	H	0.164
20	H	0.172

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	-73.226	0.000	0.000
y	0.000	-59.020	0.000
z	0.000	0.000	-58.217

Traceless
	x	y	z
x	-14.607	0.000	0.000
y	0.000	6.702	0.000
z	0.000	0.000	7.905

Polar
3z²-r²	15.810
x²-y²	-14.206
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	5.767	0.000	0.000
y	0.000	18.571	0.000
z	0.000	0.000	30.689

<r²> (average value of r²) Å²

<r²>	560.101
(<r²>)^1/2	23.666

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)