CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-461.626155
Energy at 298.15K	-461.633501
HF Energy	-461.095287
Nuclear repulsion energy	589.953943

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3216	0.00
2	A_g	3200	3200	0.00
3	A_g	1714	1714	0.00
4	A_g	1518	1518	0.00
5	A_g	1442	1442	0.00
6	A_g	1200	1200	0.00
7	A_g	1144	1144	0.00
8	A_g	1017	1017	0.00
9	A_g	780	780	0.00
10	A_g	400	400	0.00
11	A_u	918	918	0.00
12	A_u	861	861	0.00
13	A_u	561	561	0.00
14	A_u	455	455	0.00
15	A_u	145	145	0.00
16	B_1g	919	919	0.00
17	B_1g	861	861	0.00
18	B_1g	630	630	0.00
19	B_1g	452	452	0.00
20	B_1u	3215	3215	58.59
21	B_1u	3199	3199	15.29
22	B_1u	1637	1637	0.23
23	B_1u	1468	1468	38.83
24	B_1u	1321	1321	29.15
25	B_1u	1190	1190	10.82
26	B_1u	1048	1048	0.17
27	B_1u	994	994	18.41
28	B_1u	627	627	4.30
29	B_2g	884	884	0.00
30	B_2g	743	743	0.00
31	B_2g	396	396	0.00
32	B_2g	312	312	0.00
33	B_2u	3209	3209	63.79
34	B_2u	3188	3188	0.18
35	B_2u	1636	1636	1.52
36	B_2u	1488	1488	7.76
37	B_2u	1302	1302	3.19
38	B_2u	1154	1154	11.85
39	B_2u	1076	1076	0.79
40	B_2u	735	735	0.37
41	B_2u	213	213	0.83
42	B_3g	3208	3208	0.00
43	B_3g	3187	3187	0.00
44	B_3g	1643	1643	0.00
45	B_3g	1491	1491	0.00
46	B_3g	1320	1320	0.00
47	B_3g	1119	1119	0.00
48	B_3g	1003	1003	0.00
49	B_3g	612	612	0.00
50	B_3g	566	566	0.00
51	B_3u	886	886	5.79
52	B_3u	737	737	154.08
53	B_3u	366	366	2.75
54	B_3u	100	100	3.52

Unscaled Zero Point Vibrational Energy (zpe) 34352.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34352.5 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 B2PLYP/6-311G*

A	B	C
0.09388	0.02240	0.01808

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

Geometric Data calculated at B2PLYP/6-311G*

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	1.445	1.916
C6	0.695	3.120
C7	-0.695	3.120
C8	-1.445	1.916
C9	1.445	-1.916
C10	0.695	-3.120
C11	-0.695	-3.120
C12	-1.445	-1.916
H13	2.529	1.937
H14	1.221	4.069
H15	-1.221	4.069
H16	-2.529	1.937
H17	2.529	-1.937
H18	1.221	-4.069
H19	-1.221	-4.069
H20	-2.529	-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		1.5093	1.4231	2.0744	1.3735	2.3656	2.7522	2.4495	2.7694	3.8748	4.1222	3.4326	2.1687	3.3530	3.8365	3.4500	3.2482	4.8502	5.1962	4.2131
C2	1.5093		2.0744	1.4231	2.7694	3.8748	4.1222	3.4326	1.3735	2.3656	2.7522	2.4495	3.2482	4.8502	5.1962	4.2131	2.1687	3.3530	3.8365	3.4500
C3	1.4231	2.0744		1.5093	2.4495	2.7522	2.3656	1.3735	3.4326	4.1222	3.8748	2.7694	3.4500	3.8365	3.3530	2.1687	4.2131	5.1962	4.8502	3.2482
C4	2.0744	1.4231	1.5093		3.4326	4.1222	3.8748	2.7694	2.4495	2.7522	2.3656	1.3735	4.2131	5.1962	4.8502	3.2482	3.4500	3.8365	3.3530	2.1687
C5	1.3735	2.7694	2.4495	3.4326		1.4189	2.4560	2.8906	3.8315	5.0915	5.4719	4.7996	1.0843	2.1645	3.4273	3.9747	4.0026	5.9886	6.5517	5.5357
C6	2.3656	3.8748	2.7522	4.1222	1.4189		1.3902	2.4560	5.0915	6.2403	6.3933	5.4719	2.1826	1.0847	2.1384	3.4346	5.3798	7.2080	7.4399	5.9979
C7	2.7522	4.1222	2.3656	3.8748	2.4560	1.3902		1.4189	5.4719	6.3933	6.2403	5.0915	3.4346	2.1384	1.0847	2.1826	5.9979	7.4399	7.2080	5.3798
C8	2.4495	3.4326	1.3735	2.7694	2.8906	2.4560	1.4189		4.7996	5.4719	5.0915	3.8315	3.9747	3.4273	2.1645	1.0843	5.5357	6.5517	5.9886	4.0026
C9	2.7694	1.3735	3.4326	2.4495	3.8315	5.0915	5.4719	4.7996		1.4189	2.4560	2.8906	4.0026	5.9886	6.5517	5.5357	1.0843	2.1645	3.4273	3.9747
C10	3.8748	2.3656	4.1222	2.7522	5.0915	6.2403	6.3933	5.4719	1.4189		1.3902	2.4560	5.3798	7.2080	7.4399	5.9979	2.1826	1.0847	2.1384	3.4346
C11	4.1222	2.7522	3.8748	2.3656	5.4719	6.3933	6.2403	5.0915	2.4560	1.3902		1.4189	5.9979	7.4399	7.2080	5.3798	3.4346	2.1384	1.0847	2.1826
C12	3.4326	2.4495	2.7694	1.3735	4.7996	5.4719	5.0915	3.8315	2.8906	2.4560	1.4189		5.5357	6.5517	5.9886	4.0026	3.9747	3.4273	2.1645	1.0843
H13	2.1687	3.2482	3.4500	4.2131	1.0843	2.1826	3.4346	3.9747	4.0026	5.3798	5.9979	5.5357		2.5007	4.3141	5.0588	3.8745	6.1467	7.0809	6.3720
H14	3.3530	4.8502	3.8365	5.1962	2.1645	1.0847	2.1384	3.4273	5.9886	7.2080	7.4399	6.5517	2.5007		2.4428	4.3141	6.1467	8.1373	8.4960	7.0809
H15	3.8365	5.1962	3.3530	4.8502	3.4273	2.1384	1.0847	2.1645	6.5517	7.4399	7.2080	5.9886	4.3141	2.4428		2.5007	7.0809	8.4960	8.1373	6.1467
H16	3.4500	4.2131	2.1687	3.2482	3.9747	3.4346	2.1826	1.0843	5.5357	5.9979	5.3798	4.0026	5.0588	4.3141	2.5007		6.3720	7.0809	6.1467	3.8745
H17	3.2482	2.1687	4.2131	3.4500	4.0026	5.3798	5.9979	5.5357	1.0843	2.1826	3.4346	3.9747	3.8745	6.1467	7.0809	6.3720		2.5007	4.3141	5.0588
H18	4.8502	3.3530	5.1962	3.8365	5.9886	7.2080	7.4399	6.5517	2.1645	1.0847	2.1384	3.4273	6.1467	8.1373	8.4960	7.0809	2.5007		2.4428	4.3141
H19	5.1962	3.8365	4.8502	3.3530	6.5517	7.4399	7.2080	5.9886	3.4273	2.1384	1.0847	2.1645	7.0809	8.4960	8.1373	6.1467	4.3141	2.4428		2.5007
H20	4.2131	3.4500	3.2482	2.1687	5.5357	5.9979	5.3798	4.0026	3.9747	3.4346	2.1826	1.0843	6.3720	7.0809	6.1467	3.8745	5.0588	4.3141	2.5007

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	147.710
C1	C3	C4	90.000	C1	C3	C8	122.290
C1	C5	C6	115.792	C1	C5	H13	123.426
C2	C1	C3	90.000	C2	C1	C5	147.710
C2	C4	C3	90.000	C2	C4	C12	122.290
C2	C9	C10	115.792	C2	C9	H17	123.426
C3	C1	C5	122.290	C3	C4	C12	147.710
C3	C8	C7	115.792	C3	C8	H16	123.426
C4	C2	C9	122.290	C4	C3	C8	147.710
C4	C12	C11	115.792	C4	C12	H20	123.426
C5	C6	C7	121.917	C5	C6	H14	119.058
C6	C5	H13	120.782	C6	C7	C8	121.917
C6	C7	H15	119.024	C7	C6	H14	119.024
C7	C8	H16	120.782	C8	C7	H15	119.058
C9	C10	C11	121.917	C9	C10	H18	119.058
C10	C9	H17	120.782	C10	C11	C12	121.917
C10	C11	H19	119.024	C11	C10	H18	119.024
C11	C12	H20	120.782	C12	C11	H19	119.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.017
2	C	0.017
3	C	0.017
4	C	0.017
5	C	-0.219
6	C	-0.205
7	C	-0.205
8	C	-0.219
9	C	-0.219
10	C	-0.205
11	C	-0.205
12	C	-0.219
13	H	0.206
14	H	0.201
15	H	0.201
16	H	0.206
17	H	0.206
18	H	0.201
19	H	0.201
20	H	0.206

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	-75.676	0.000	0.000
y	0.000	-60.559	0.000
z	0.000	0.000	-59.882

Traceless
	x	y	z
x	-15.455	0.000	0.000
y	0.000	7.220	0.000
z	0.000	0.000	8.235

Polar
3z²-r²	16.470
x²-y²	-15.117
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	7.215	0.000	0.000
y	0.000	19.229	0.000
z	0.000	0.000	31.166

<r²> (average value of r²) Å²

<r²>	562.897
(<r²>)^1/2	23.725

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP/6-311G*

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: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)