CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-461.854361
Energy at 298.15K	-461.861817
HF Energy	-461.854361
Nuclear repulsion energy	586.726717

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	3102	0.00
2	A_g	3103	3085	0.00
3	A_g	1651	1642	0.00
4	A_g	1455	1447	0.00
5	A_g	1389	1382	0.00
6	A_g	1165	1158	0.00
7	A_g	1089	1083	0.00
8	A_g	985	979	0.00
9	A_g	755	751	0.00
10	A_g	388	385	0.00
11	A_u	916	911	0.00
12	A_u	871	866	0.00
13	A_u	793	789	0.00
14	A_u	565	562	0.00
15	A_u	144	143	0.00
16	B_1g	918	913	0.00
17	B_1g	854	849	0.00
18	B_1g	697	693	0.00
19	B_1g	448	446	0.00
20	B_1u	3118	3101	52.27
21	B_1u	3102	3085	14.35
22	B_1u	1566	1557	1.54
23	B_1u	1411	1404	25.20
24	B_1u	1277	1270	24.25
25	B_1u	1157	1151	7.18
26	B_1u	1013	1007	0.01
27	B_1u	963	957	14.77
28	B_1u	607	604	3.71
29	B_2g	869	864	0.00
30	B_2g	740	736	0.00
31	B_2g	433	430	0.00
32	B_2g	311	309	0.00
33	B_2u	3111	3094	63.12
34	B_2u	3091	3074	0.09
35	B_2u	1555	1547	1.46
36	B_2u	1429	1421	4.72
37	B_2u	1254	1247	1.95
38	B_2u	1113	1107	10.86
39	B_2u	1038	1032	1.46
40	B_2u	710	706	0.17
41	B_2u	207	206	0.56
42	B_3g	3110	3093	0.00
43	B_3g	3090	3073	0.00
44	B_3g	1576	1568	0.00
45	B_3g	1431	1423	0.00
46	B_3g	1269	1262	0.00
47	B_3g	1080	1074	0.00
48	B_3g	970	965	0.00
49	B_3g	594	590	0.00
50	B_3g	552	549	0.00
51	B_3u	866	862	5.39
52	B_3u	730	726	84.18
53	B_3u	365	363	1.17
54	B_3u	105	104	1.58

Unscaled Zero Point Vibrational Energy (zpe) 33557.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 33373.4 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 BLYP/6-31G(2df,p)

A	B	C
0.09277	0.02217	0.01790

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.717	0.757
C2	0.717	-0.757
C3	-0.717	0.757
C4	-0.717	-0.757
C5	1.453	1.924
C6	0.699	3.137
C7	-0.699	3.137
C8	-1.453	1.924
C9	1.453	-1.924
C10	0.699	-3.137
C11	-0.699	-3.137
C12	-1.453	-1.924
H13	2.544	1.947
H14	1.231	4.090
H15	-1.231	4.090
H16	-2.544	1.947
H17	2.544	-1.947
H18	1.231	-4.090
H19	-1.231	-4.090
H20	-2.544	-1.947

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		1.5144	1.4348	2.0862	1.3799	2.3795	2.7690	2.4646	2.7808	3.8939	4.1434	3.4501	2.1798	3.3723	3.8606	3.4716	3.2631	4.8746	5.2242	4.2365
C2	1.5144		2.0862	1.4348	2.7808	3.8939	4.1434	3.4501	1.3799	2.3795	2.7690	2.4646	3.2631	4.8746	5.2242	4.2365	2.1798	3.3723	3.8606	3.4716
C3	1.4348	2.0862		1.5144	2.4646	2.7690	2.3795	1.3799	3.4501	4.1434	3.8939	2.7808	3.4716	3.8606	3.3723	2.1798	4.2365	5.2242	4.8746	3.2631
C4	2.0862	1.4348	1.5144		3.4501	4.1434	3.8939	2.7808	2.4646	2.7690	2.3795	1.3799	4.2365	5.2242	4.8746	3.2631	3.4716	3.8606	3.3723	2.1798
C5	1.3799	2.7808	2.4646	3.4501		1.4278	2.4699	2.9065	3.8490	5.1171	5.4997	4.8231	1.0910	2.1772	3.4487	3.9974	4.0219	6.0189	6.5864	5.5646
C6	2.3795	3.8939	2.7690	4.1434	1.4278		1.3974	2.4699	5.1171	6.2734	6.4271	5.4997	2.1958	1.0919	2.1521	3.4543	5.4079	7.2465	7.4800	6.0296
C7	2.7690	4.1434	2.3795	3.8939	2.4699	1.3974		1.4278	5.4997	6.4271	6.2734	5.1171	3.4543	2.1521	1.0919	2.1958	6.0296	7.4800	7.2465	5.4079
C8	2.4646	3.4501	1.3799	2.7808	2.9065	2.4699	1.4278		4.8231	5.4997	5.1171	3.8490	3.9974	3.4487	2.1772	1.0910	5.5646	6.5864	6.0189	4.0219
C9	2.7808	1.3799	3.4501	2.4646	3.8490	5.1171	5.4997	4.8231		1.4278	2.4699	2.9065	4.0219	6.0189	6.5864	5.5646	1.0910	2.1772	3.4487	3.9974
C10	3.8939	2.3795	4.1434	2.7690	5.1171	6.2734	6.4271	5.4997	1.4278		1.3974	2.4699	5.4079	7.2465	7.4800	6.0296	2.1958	1.0919	2.1521	3.4543
C11	4.1434	2.7690	3.8939	2.3795	5.4997	6.4271	6.2734	5.1171	2.4699	1.3974		1.4278	6.0296	7.4800	7.2465	5.4079	3.4543	2.1521	1.0919	2.1958
C12	3.4501	2.4646	2.7808	1.3799	4.8231	5.4997	5.1171	3.8490	2.9065	2.4699	1.4278		5.5646	6.5864	6.0189	4.0219	3.9974	3.4487	2.1772	1.0910
H13	2.1798	3.2631	3.4716	4.2365	1.0910	2.1958	3.4543	3.9974	4.0219	5.4079	6.0296	5.5646		2.5140	4.3409	5.0882	3.8933	6.1781	7.1199	6.4068
H14	3.3723	4.8746	3.8606	5.2242	2.1772	1.0919	2.1521	3.4487	6.0189	7.2465	7.4800	6.5864	2.5140		2.4613	4.3409	6.1781	8.1805	8.5427	7.1199
H15	3.8606	5.2242	3.3723	4.8746	3.4487	2.1521	1.0919	2.1772	6.5864	7.4800	7.2465	6.0189	4.3409	2.4613		2.5140	7.1199	8.5427	8.1805	6.1781
H16	3.4716	4.2365	2.1798	3.2631	3.9974	3.4543	2.1958	1.0910	5.5646	6.0296	5.4079	4.0219	5.0882	4.3409	2.5140		6.4068	7.1199	6.1781	3.8933
H17	3.2631	2.1798	4.2365	3.4716	4.0219	5.4079	6.0296	5.5646	1.0910	2.1958	3.4543	3.9974	3.8933	6.1781	7.1199	6.4068		2.5140	4.3409	5.0882
H18	4.8746	3.3723	5.2242	3.8606	6.0189	7.2465	7.4800	6.5864	2.1772	1.0919	2.1521	3.4487	6.1781	8.1805	8.5427	7.1199	2.5140		2.4613	4.3409
H19	5.2242	3.8606	4.8746	3.3723	6.5864	7.4800	7.2465	6.0189	3.4487	2.1521	1.0919	2.1772	7.1199	8.5427	8.1805	6.1781	4.3409	2.4613		2.5140
H20	4.2365	3.4716	3.2631	2.1798	5.5646	6.0296	5.4079	4.0219	3.9974	3.4543	2.1958	1.0910	6.4068	7.1199	6.1781	3.8933	5.0882	4.3409	2.5140

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	147.773
C1	C3	C4	90.000	C1	C3	C8	122.227
C1	C5	C6	115.873	C1	C5	H13	123.390
C2	C1	C3	90.000	C2	C1	C5	147.773
C2	C4	C3	90.000	C2	C4	C12	122.227
C2	C9	C10	115.873	C2	C9	H17	123.390
C3	C1	C5	122.227	C3	C4	C12	147.773
C3	C8	C7	115.873	C3	C8	H16	123.390
C4	C2	C9	122.227	C4	C3	C8	147.773
C4	C12	C11	115.873	C4	C12	H20	123.390
C5	C6	C7	121.901	C5	C6	H14	118.947
C6	C5	H13	120.737	C6	C7	C8	121.901
C6	C7	H15	119.153	C7	C6	H14	119.153
C7	C8	H16	120.737	C8	C7	H15	118.947
C9	C10	C11	121.901	C9	C10	H18	118.947
C10	C9	H17	120.737	C10	C11	C12	121.901
C10	C11	H19	119.153	C11	C10	H18	119.153
C11	C12	H20	120.737	C12	C11	H19	118.947

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.226
2	C	0.226
3	C	0.226
4	C	0.226
5	C	-0.307
6	C	-0.066
7	C	-0.066
8	C	-0.307
9	C	-0.307
10	C	-0.066
11	C	-0.066
12	C	-0.307
13	H	0.074
14	H	0.073
15	H	0.073
16	H	0.074
17	H	0.074
18	H	0.073
19	H	0.073
20	H	0.074

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	-72.245	0.000	0.000
y	0.000	-61.041	0.000
z	0.000	0.000	-60.708

Traceless
	x	y	z
x	-11.371	0.000	0.000
y	0.000	5.435	0.000
z	0.000	0.000	5.936

Polar
3z²-r²	11.871
x²-y²	-11.204
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	6.965	0.000	0.000
y	0.000	19.494	0.000
z	0.000	0.000	32.974

<r²> (average value of r²) Å²

<r²>	567.951
(<r²>)^1/2	23.832

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)