CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-461.724896
Energy at 298.15K	-461.732857
HF Energy	-461.724896
Nuclear repulsion energy	590.827996

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3111	0.00
2	A_g	3242	3092	0.00
3	A_g	1770	1688	0.00
4	A_g	1557	1485	0.00
5	A_g	1469	1401	0.00
6	A_g	1234	1177	0.00
7	A_g	1163	1109	0.00
8	A_g	1042	994	0.00
9	A_g	796	759	0.00
10	A_g	406	387	0.00
11	A_u	1026	979	0.00
12	A_u	933	890	0.00
13	A_u	808	770	0.00
14	A_u	597	569	0.00
15	A_u	153	146	0.00
16	B_1g	1025	977	0.00
17	B_1g	919	877	0.00
18	B_1g	735	701	0.00
19	B_1g	468	446	0.00
20	B_1u	3260	3109	39.91
21	B_1u	3241	3091	27.62
22	B_1u	1678	1600	0.25
23	B_1u	1495	1426	40.66
24	B_1u	1356	1294	23.39
25	B_1u	1227	1170	5.36
26	B_1u	1073	1023	0.16
27	B_1u	1018	971	15.24
28	B_1u	639	610	4.16
29	B_2g	978	933	0.00
30	B_2g	790	754	0.00
31	B_2g	449	428	0.00
32	B_2g	329	314	0.00
33	B_2u	3255	3104	50.45
34	B_2u	3226	3077	1.19
35	B_2u	1684	1606	1.34
36	B_2u	1513	1443	8.84
37	B_2u	1330	1269	1.96
38	B_2u	1181	1126	9.75
39	B_2u	1100	1049	0.85
40	B_2u	747	712	0.53
41	B_2u	209	199	0.91
42	B_3g	3254	3103	0.00
43	B_3g	3226	3077	0.00
44	B_3g	1696	1618	0.00
45	B_3g	1516	1446	0.00
46	B_3g	1348	1285	0.00
47	B_3g	1144	1091	0.00
48	B_3g	1026	979	0.00
49	B_3g	627	598	0.00
50	B_3g	571	545	0.00
51	B_3u	970	925	8.32
52	B_3u	776	740	152.51
53	B_3u	392	374	3.28
54	B_3u	109	104	3.04

Unscaled Zero Point Vibrational Energy (zpe) 35518.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 33874.2 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 B1B95/6-31G

A	B	C
0.09405	0.02248	0.01814

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

Geometric Data calculated at B1B95/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.754
C2	0.712	-0.754
C3	-0.712	0.754
C4	-0.712	-0.754
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	2.526	1.934
H14	1.221	4.061
H15	-1.221	4.061
H16	-2.526	1.934
H17	2.526	-1.934
H18	1.221	-4.061
H19	-1.221	-4.061
H20	-2.526	-1.934

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		1.5088	1.4243	2.0749	1.3691	2.3602	2.7473	2.4469	2.7646	3.8690	4.1166	3.4287	2.1632	3.3455	3.8301	3.4459	3.2426	4.8423	5.1889	4.2082
C2	1.5088		2.0749	1.4243	2.7646	3.8690	4.1166	3.4287	1.3691	2.3602	2.7473	2.4469	3.2426	4.8423	5.1889	4.2082	2.1632	3.3455	3.8301	3.4459
C3	1.4243	2.0749		1.5088	2.4469	2.7473	2.3602	1.3691	3.4287	4.1166	3.8690	2.7646	3.4459	3.8301	3.3455	2.1632	4.2082	5.1889	4.8423	3.2426
C4	2.0749	1.4243	1.5088		3.4287	4.1166	3.8690	2.7646	2.4469	2.7473	2.3602	1.3691	4.2082	5.1889	4.8423	3.2426	3.4459	3.8301	3.3455	2.1632
C5	1.3691	2.7646	2.4469	3.4287		1.4176	2.4530	2.8876	3.8232	5.0818	5.4619	4.7912	1.0820	2.1610	3.4233	3.9695	3.9946	5.9769	6.5400	5.5266
C6	2.3602	3.8690	2.7473	4.1166	1.4176		1.3879	2.4530	5.0818	6.2292	6.3819	5.4619	2.1793	1.0831	2.1357	3.4293	5.3703	7.1950	7.4267	5.9876
C7	2.7473	4.1166	2.3602	3.8690	2.4530	1.3879		1.4176	5.4619	6.3819	6.2292	5.0818	3.4293	2.1357	1.0831	2.1793	5.9876	7.4267	7.1950	5.3703
C8	2.4469	3.4287	1.3691	2.7646	2.8876	2.4530	1.4176		4.7912	5.4619	5.0818	3.8232	3.9695	3.4233	2.1610	1.0820	5.5266	6.5400	5.9769	3.9946
C9	2.7646	1.3691	3.4287	2.4469	3.8232	5.0818	5.4619	4.7912		1.4176	2.4530	2.8876	3.9946	5.9769	6.5400	5.5266	1.0820	2.1610	3.4233	3.9695
C10	3.8690	2.3602	4.1166	2.7473	5.0818	6.2292	6.3819	5.4619	1.4176		1.3879	2.4530	5.3703	7.1950	7.4267	5.9876	2.1793	1.0831	2.1357	3.4293
C11	4.1166	2.7473	3.8690	2.3602	5.4619	6.3819	6.2292	5.0818	2.4530	1.3879		1.4176	5.9876	7.4267	7.1950	5.3703	3.4293	2.1357	1.0831	2.1793
C12	3.4287	2.4469	2.7646	1.3691	4.7912	5.4619	5.0818	3.8232	2.8876	2.4530	1.4176		5.5266	6.5400	5.9769	3.9946	3.9695	3.4233	2.1610	1.0820
H13	2.1632	3.2426	3.4459	4.2082	1.0820	2.1793	3.4293	3.9695	3.9946	5.3703	5.9876	5.5266		2.4958	4.3081	5.0512	3.8674	6.1352	7.0690	6.3618
H14	3.3455	4.8423	3.8301	5.1889	2.1610	1.0831	2.1357	3.4233	5.9769	7.1950	7.4267	6.5400	2.4958		2.4411	4.3081	6.1352	8.1222	8.4811	7.0690
H15	3.8301	5.1889	3.3455	4.8423	3.4233	2.1357	1.0831	2.1610	6.5400	7.4267	7.1950	5.9769	4.3081	2.4411		2.4958	7.0690	8.4811	8.1222	6.1352
H16	3.4459	4.2082	2.1632	3.2426	3.9695	3.4293	2.1793	1.0820	5.5266	5.9876	5.3703	3.9946	5.0512	4.3081	2.4958		6.3618	7.0690	6.1352	3.8674
H17	3.2426	2.1632	4.2082	3.4459	3.9946	5.3703	5.9876	5.5266	1.0820	2.1793	3.4293	3.9695	3.8674	6.1352	7.0690	6.3618		2.4958	4.3081	5.0512
H18	4.8423	3.3455	5.1889	3.8301	5.9769	7.1950	7.4267	6.5400	2.1610	1.0831	2.1357	3.4233	6.1352	8.1222	8.4811	7.0690	2.4958		2.4411	4.3081
H19	5.1889	3.8301	4.8423	3.3455	6.5400	7.4267	7.1950	5.9769	3.4233	2.1357	1.0831	2.1610	7.0690	8.4811	8.1222	6.1352	4.3081	2.4411		2.4958
H20	4.2082	3.4459	3.2426	2.1632	5.5266	5.9876	5.3703	3.9946	3.9695	3.4293	2.1793	1.0820	6.3618	7.0690	6.1352	3.8674	5.0512	4.3081	2.4958

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	147.696
C1	C3	C4	90.000	C1	C3	C8	122.304
C1	C5	C6	115.758	C1	C5	H13	123.474
C2	C1	C3	90.000	C2	C1	C5	147.696
C2	C4	C3	90.000	C2	C4	C12	122.304
C2	C9	C10	115.758	C2	C9	H17	123.474
C3	C1	C5	122.304	C3	C4	C12	147.696
C3	C8	C7	115.758	C3	C8	H16	123.474
C4	C2	C9	122.304	C4	C3	C8	147.696
C4	C12	C11	115.758	C4	C12	H20	123.474
C5	C6	C7	121.938	C5	C6	H14	118.971
C6	C5	H13	120.767	C6	C7	C8	121.938
C6	C7	H15	119.091	C7	C6	H14	119.091
C7	C8	H16	120.767	C8	C7	H15	118.971
C9	C10	C11	121.938	C9	C10	H18	118.971
C10	C9	H17	120.767	C10	C11	C12	121.938
C10	C11	H19	119.091	C11	C10	H18	119.091
C11	C12	H20	120.767	C12	C11	H19	118.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.048
2	C	-0.048
3	C	-0.048
4	C	-0.048
5	C	-0.103
6	C	-0.176
7	C	-0.176
8	C	-0.103
9	C	-0.103
10	C	-0.176
11	C	-0.176
12	C	-0.103
13	H	0.171
14	H	0.155
15	H	0.155
16	H	0.171
17	H	0.171
18	H	0.155
19	H	0.155
20	H	0.171

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	-73.902	0.000	0.000
y	0.000	-59.466	0.000
z	0.000	0.000	-58.504

Traceless
	x	y	z
x	-14.917	0.000	0.000
y	0.000	6.737	0.000
z	0.000	0.000	8.180

Polar
3z²-r²	16.360
x²-y²	-14.436
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	5.223	0.000	0.000
y	0.000	18.227	0.000
z	0.000	0.000	29.452

<r²> (average value of r²) Å²

<r²>	560.284
(<r²>)^1/2	23.670

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)