CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-462.060512
Energy at 298.15K	-462.068284
HF Energy	-462.060512
Nuclear repulsion energy	589.291174

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3093	0.00
2	A_g	3193	3079	0.00
3	A_g	1710	1649	0.00
4	A_g	1512	1458	0.00
5	A_g	1437	1386	0.00
6	A_g	1192	1149	0.00
7	A_g	1140	1099	0.00
8	A_g	1015	979	0.00
9	A_g	781	753	0.00
10	A_g	400	386	0.00
11	A_u	982	947	0.00
12	A_u	898	866	0.00
13	A_u	802	773	0.00
14	A_u	586	565	0.00
15	A_u	149	144	0.00
16	B_1g	982	947	0.00
17	B_1g	885	853	0.00
18	B_1g	716	691	0.00
19	B_1g	464	447	0.00
20	B_1u	3207	3093	40.86
21	B_1u	3192	3078	14.92
22	B_1u	1637	1578	0.00
23	B_1u	1466	1414	32.46
24	B_1u	1314	1267	27.39
25	B_1u	1183	1140	8.10
26	B_1u	1050	1012	0.04
27	B_1u	992	956	25.86
28	B_1u	626	604	3.82
29	B_2g	939	905	0.00
30	B_2g	759	732	0.00
31	B_2g	444	428	0.00
32	B_2g	322	311	0.00
33	B_2u	3202	3087	50.27
34	B_2u	3181	3067	0.24
35	B_2u	1632	1574	1.52
36	B_2u	1479	1426	4.13
37	B_2u	1296	1249	3.38
38	B_2u	1149	1108	13.40
39	B_2u	1072	1034	0.33
40	B_2u	735	708	0.40
41	B_2u	215	207	0.79
42	B_3g	3201	3087	0.00
43	B_3g	3181	3067	0.00
44	B_3g	1648	1589	0.00
45	B_3g	1482	1429	0.00
46	B_3g	1314	1267	0.00
47	B_3g	1112	1072	0.00
48	B_3g	1001	965	0.00
49	B_3g	614	592	0.00
50	B_3g	567	547	0.00
51	B_3u	933	900	8.05
52	B_3u	748	721	155.87
53	B_3u	381	368	3.01
54	B_3u	107	103	3.08

Unscaled Zero Point Vibrational Energy (zpe) 34715.2 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33472.4 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 B3LYP/6-31+G**

A	B	C
0.09366	0.02235	0.01805

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.755
C2	0.712	-0.755
C3	-0.712	0.755
C4	-0.712	-0.755
C5	1.447	1.916
C6	0.696	3.124
C7	-0.696	3.124
C8	-1.447	1.916
C9	1.447	-1.916
C10	0.696	-3.124
C11	-0.696	-3.124
C12	-1.447	-1.916
H13	2.533	1.937
H14	1.224	4.073
H15	-1.224	4.073
H16	-2.533	1.937
H17	2.533	-1.937
H18	1.224	-4.073
H19	-1.224	-4.073
H20	-2.533	-1.937

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		1.5096	1.4244	2.0755	1.3745	2.3694	2.7563	2.4518	2.7704	3.8790	4.1267	3.4347	2.1704	3.3579	3.8422	3.4533	3.2494	4.8552	5.2020	4.2158
C2	1.5096		2.0755	1.4244	2.7704	3.8790	4.1267	3.4347	1.3745	2.3694	2.7563	2.4518	3.2494	4.8552	5.2020	4.2158	2.1704	3.3579	3.8422	3.4533
C3	1.4244	2.0755		1.5096	2.4518	2.7563	2.3694	1.3745	3.4347	4.1267	3.8790	2.7704	3.4533	3.8422	3.3579	2.1704	4.2158	5.2020	4.8552	3.2494
C4	2.0755	1.4244	1.5096		3.4347	4.1267	3.8790	2.7704	2.4518	2.7563	2.3694	1.3745	4.2158	5.2020	4.8552	3.2494	3.4533	3.8422	3.3579	2.1704
C5	1.3745	2.7704	2.4518	3.4347		1.4221	2.4598	2.8939	3.8329	5.0962	5.4772	4.8026	1.0858	2.1684	3.4333	3.9795	4.0033	5.9940	6.5584	5.5393
C6	2.3694	3.8790	2.7563	4.1267	1.4221		1.3920	2.4598	5.0962	6.2483	6.4015	5.4772	2.1869	1.0863	2.1420	3.4399	5.3839	7.2169	7.4493	6.0031
C7	2.7563	4.1267	2.3694	3.8790	2.4598	1.3920		1.4221	5.4772	6.4015	6.2483	5.0962	3.4399	2.1420	1.0863	2.1869	6.0031	7.4493	7.2169	5.3839
C8	2.4518	3.4347	1.3745	2.7704	2.8939	2.4598	1.4221		4.8026	5.4772	5.0962	3.8329	3.9795	3.4333	2.1684	1.0858	5.5393	6.5584	5.9940	4.0033
C9	2.7704	1.3745	3.4347	2.4518	3.8329	5.0962	5.4772	4.8026		1.4221	2.4598	2.8939	4.0033	5.9940	6.5584	5.5393	1.0858	2.1684	3.4333	3.9795
C10	3.8790	2.3694	4.1267	2.7563	5.0962	6.2483	6.4015	5.4772	1.4221		1.3920	2.4598	5.3839	7.2169	7.4493	6.0031	2.1869	1.0863	2.1420	3.4399
C11	4.1267	2.7563	3.8790	2.3694	5.4772	6.4015	6.2483	5.0962	2.4598	1.3920		1.4221	6.0031	7.4493	7.2169	5.3839	3.4399	2.1420	1.0863	2.1869
C12	3.4347	2.4518	2.7704	1.3745	4.8026	5.4772	5.0962	3.8329	2.8939	2.4598	1.4221		5.5393	6.5584	5.9940	4.0033	3.9795	3.4333	2.1684	1.0858
H13	2.1704	3.2494	3.4533	4.2158	1.0858	2.1869	3.4399	3.9795	4.0033	5.3839	6.0031	5.5393		2.5053	4.3218	5.0650	3.8737	6.1510	7.0877	6.3765
H14	3.3579	4.8552	3.8422	5.2020	2.1684	1.0863	2.1420	3.4333	5.9940	7.2169	7.4493	6.5584	2.5053		2.4484	4.3218	6.1510	8.1468	8.5067	7.0877
H15	3.8422	5.2020	3.3579	4.8552	3.4333	2.1420	1.0863	2.1684	6.5584	7.4493	7.2169	5.9940	4.3218	2.4484		2.5053	7.0877	8.5067	8.1468	6.1510
H16	3.4533	4.2158	2.1704	3.2494	3.9795	3.4399	2.1869	1.0858	5.5393	6.0031	5.3839	4.0033	5.0650	4.3218	2.5053		6.3765	7.0877	6.1510	3.8737
H17	3.2494	2.1704	4.2158	3.4533	4.0033	5.3839	6.0031	5.5393	1.0858	2.1869	3.4399	3.9795	3.8737	6.1510	7.0877	6.3765		2.5053	4.3218	5.0650
H18	4.8552	3.3579	5.2020	3.8422	5.9940	7.2169	7.4493	6.5584	2.1684	1.0863	2.1420	3.4333	6.1510	8.1468	8.5067	7.0877	2.5053		2.4484	4.3218
H19	5.2020	3.8422	4.8552	3.3579	6.5584	7.4493	7.2169	5.9940	3.4333	2.1420	1.0863	2.1684	7.0877	8.5067	8.1468	6.1510	4.3218	2.4484		2.5053
H20	4.2158	3.4533	3.2494	2.1704	5.5393	6.0031	5.3839	4.0033	3.9795	3.4399	2.1869	1.0858	6.3765	7.0877	6.1510	3.8737	5.0650	4.3218	2.5053

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	147.686
C1	C3	C4	90.000	C1	C3	C8	122.314
C1	C5	C6	115.815	C1	C5	H13	123.390
C2	C1	C3	90.000	C2	C1	C5	147.686
C2	C4	C3	90.000	C2	C4	C12	122.314
C2	C9	C10	115.815	C2	C9	H17	123.390
C3	C1	C5	122.314	C3	C4	C12	147.686
C3	C8	C7	115.815	C3	C8	H16	123.390
C4	C2	C9	122.314	C4	C3	C8	147.686
C4	C12	C11	115.815	C4	C12	H20	123.390
C5	C6	C7	121.872	C5	C6	H14	119.037
C6	C5	H13	120.795	C6	C7	C8	121.872
C6	C7	H15	119.092	C7	C6	H14	119.092
C7	C8	H16	120.795	C8	C7	H15	119.037
C9	C10	C11	121.872	C9	C10	H18	119.037
C10	C9	H17	120.795	C10	C11	C12	121.872
C10	C11	H19	119.092	C11	C10	H18	119.092
C11	C12	H20	120.795	C12	C11	H19	119.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	C	-0.090
4	C	-0.090
5	C	-0.118
6	C	-0.053
7	C	-0.053
8	C	-0.118
9	C	-0.118
10	C	-0.053
11	C	-0.053
12	C	-0.118
13	H	0.136
14	H	0.126
15	H	0.126
16	H	0.136
17	H	0.136
18	H	0.126
19	H	0.126
20	H	0.136

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	-75.826	0.000	0.000
y	0.000	-61.274	0.000
z	0.000	0.000	-61.557

Traceless
	x	y	z
x	-14.411	0.000	0.000
y	0.000	7.418	0.000
z	0.000	0.000	6.993

Polar
3z²-r²	13.986
x²-y²	-14.552
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	10.511	0.000	0.000
y	0.000	20.604	0.000
z	0.000	0.000	33.353

<r²> (average value of r²) Å²

<r²>	564.497
(<r²>)^1/2	23.759

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)