CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-461.567142
Energy at 298.15K	-461.574920
HF Energy	-461.567142
Nuclear repulsion energy	592.196148

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3087	0.00
2	A_g	3204	3072	0.00
3	A_g	1744	1672	0.00
4	A_g	1542	1478	0.00
5	A_g	1448	1388	0.00
6	A_g	1198	1148	0.00
7	A_g	1160	1112	0.00
8	A_g	1029	986	0.00
9	A_g	788	756	0.00
10	A_g	404	388	0.00
11	A_u	974	933	0.00
12	A_u	896	858	0.00
13	A_u	805	771	0.00
14	A_u	588	564	0.00
15	A_u	147	141	0.00
16	B_1g	974	934	0.00
17	B_1g	883	846	0.00
18	B_1g	723	693	0.00
19	B_1g	463	444	0.00
20	B_1u	3220	3086	47.84
21	B_1u	3204	3071	18.34
22	B_1u	1665	1596	0.41
23	B_1u	1477	1416	38.63
24	B_1u	1332	1276	32.88
25	B_1u	1188	1139	9.41
26	B_1u	1058	1014	0.18
27	B_1u	1009	967	22.80
28	B_1u	627	601	4.50
29	B_2g	927	889	0.00
30	B_2g	758	726	0.00
31	B_2g	432	414	0.00
32	B_2g	321	308	0.00
33	B_2u	3215	3081	57.11
34	B_2u	3191	3059	0.45
35	B_2u	1667	1598	1.93
36	B_2u	1495	1433	6.86
37	B_2u	1303	1249	4.77
38	B_2u	1160	1112	12.97
39	B_2u	1081	1036	0.53
40	B_2u	740	709	0.54
41	B_2u	216	207	0.87
42	B_3g	3214	3080	0.00
43	B_3g	3191	3059	0.00
44	B_3g	1673	1603	0.00
45	B_3g	1496	1434	0.00
46	B_3g	1316	1261	0.00
47	B_3g	1123	1076	0.00
48	B_3g	1004	962	0.00
49	B_3g	612	587	0.00
50	B_3g	570	546	0.00
51	B_3u	923	885	6.29
52	B_3u	746	715	156.48
53	B_3u	376	361	3.34
54	B_3u	105	101	3.68

Unscaled Zero Point Vibrational Energy (zpe) 34911.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 33462.2 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 PBE1PBE/6-311G*

A	B	C
0.09456	0.02259	0.01823

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.751
C2	0.709	-0.751
C3	-0.709	0.751
C4	-0.709	-0.751
C5	1.440	1.907
C6	0.692	3.107
C7	-0.692	3.107
C8	-1.440	1.907
C9	1.440	-1.907
C10	0.692	-3.107
C11	-0.692	-3.107
C12	-1.440	-1.907
H13	2.525	1.928
H14	1.219	4.057
H15	-1.219	4.057
H16	-2.525	1.928
H17	2.525	-1.928
H18	1.219	-4.057
H19	-1.219	-4.057
H20	-2.525	-1.928

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		1.5017	1.4171	2.0648	1.3682	2.3562	2.7410	2.4397	2.7569	3.8579	4.1042	3.4177	2.1643	3.3448	3.8264	3.4409	3.2364	4.8344	5.1793	4.1988
C2	1.5017		2.0648	1.4171	2.7569	3.8579	4.1042	3.4177	1.3682	2.3562	2.7410	2.4397	3.2364	4.8344	5.1793	4.1988	2.1643	3.3448	3.8264	3.4409
C3	1.4171	2.0648		1.5017	2.4397	2.7410	2.3562	1.3682	3.4177	4.1042	3.8579	2.7569	3.4409	3.8264	3.3448	2.1643	4.1988	5.1793	4.8344	3.2364
C4	2.0648	1.4171	1.5017		3.4177	4.1042	3.8579	2.7569	2.4397	2.7410	2.3562	1.3682	4.1988	5.1793	4.8344	3.2364	3.4409	3.8264	3.3448	2.1643
C5	1.3682	2.7569	2.4397	3.4177		1.4137	2.4462	2.8795	3.8145	5.0697	5.4486	4.7793	1.0852	2.1607	3.4186	3.9646	3.9856	5.9679	6.5295	5.5159
C6	2.3562	3.8579	2.7410	4.1042	1.4137		1.3841	2.4462	5.0697	6.2140	6.3662	5.4486	2.1793	1.0858	2.1337	3.4261	5.3580	7.1829	7.4140	5.9747
C7	2.7410	4.1042	2.3562	3.8579	2.4462	1.3841		1.4137	5.4486	6.3662	6.2140	5.0697	3.4261	2.1337	1.0858	2.1793	5.9747	7.4140	7.1829	5.3580
C8	2.4397	3.4177	1.3682	2.7569	2.8795	2.4462	1.4137		4.7793	5.4486	5.0697	3.8145	3.9646	3.4186	2.1607	1.0852	5.5159	6.5295	5.9679	3.9856
C9	2.7569	1.3682	3.4177	2.4397	3.8145	5.0697	5.4486	4.7793		1.4137	2.4462	2.8795	3.9856	5.9679	6.5295	5.5159	1.0852	2.1607	3.4186	3.9646
C10	3.8579	2.3562	4.1042	2.7410	5.0697	6.2140	6.3662	5.4486	1.4137		1.3841	2.4462	5.3580	7.1829	7.4140	5.9747	2.1793	1.0858	2.1337	3.4261
C11	4.1042	2.7410	3.8579	2.3562	5.4486	6.3662	6.2140	5.0697	2.4462	1.3841		1.4137	5.9747	7.4140	7.1829	5.3580	3.4261	2.1337	1.0858	2.1793
C12	3.4177	2.4397	2.7569	1.3682	4.7793	5.4486	5.0697	3.8145	2.8795	2.4462	1.4137		5.5159	6.5295	5.9679	3.9856	3.9646	3.4186	2.1607	1.0852
H13	2.1643	3.2364	3.4409	4.1988	1.0852	2.1793	3.4261	3.9646	3.9856	5.3580	5.9747	5.5159		2.4975	4.3064	5.0496	3.8557	6.1253	7.0588	6.3533
H14	3.3448	4.8344	3.8264	5.1793	2.1607	1.0858	2.1337	3.4186	5.9679	7.1829	7.4140	6.5295	2.4975		2.4373	4.3064	6.1253	8.1131	8.4713	7.0588
H15	3.8264	5.1793	3.3448	4.8344	3.4186	2.1337	1.0858	2.1607	6.5295	7.4140	7.1829	5.9679	4.3064	2.4373		2.4975	7.0588	8.4713	8.1131	6.1253
H16	3.4409	4.1988	2.1643	3.2364	3.9646	3.4261	2.1793	1.0852	5.5159	5.9747	5.3580	3.9856	5.0496	4.3064	2.4975		6.3533	7.0588	6.1253	3.8557
H17	3.2364	2.1643	4.1988	3.4409	3.9856	5.3580	5.9747	5.5159	1.0852	2.1793	3.4261	3.9646	3.8557	6.1253	7.0588	6.3533		2.4975	4.3064	5.0496
H18	4.8344	3.3448	5.1793	3.8264	5.9679	7.1829	7.4140	6.5295	2.1607	1.0858	2.1337	3.4186	6.1253	8.1131	8.4713	7.0588	2.4975		2.4373	4.3064
H19	5.1793	3.8264	4.8344	3.3448	6.5295	7.4140	7.1829	5.9679	3.4186	2.1337	1.0858	2.1607	7.0588	8.4713	8.1131	6.1253	4.3064	2.4373		2.4975
H20	4.1988	3.4409	3.2364	2.1643	5.5159	5.9747	5.3580	3.9856	3.9646	3.4261	2.1793	1.0852	6.3533	7.0588	6.1253	3.8557	5.0496	4.3064	2.4975

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	147.693
C1	C3	C4	90.000	C1	C3	C8	122.307
C1	C5	C6	115.761	C1	C5	H13	123.395
C2	C1	C3	90.000	C2	C1	C5	147.693
C2	C4	C3	90.000	C2	C4	C12	122.307
C2	C9	C10	115.761	C2	C9	H17	123.395
C3	C1	C5	122.307	C3	C4	C12	147.693
C3	C8	C7	115.761	C3	C8	H16	123.395
C4	C2	C9	122.307	C4	C3	C8	147.693
C4	C12	C11	115.761	C4	C12	H20	123.395
C5	C6	C7	121.932	C5	C6	H14	119.056
C6	C5	H13	120.845	C6	C7	C8	121.932
C6	C7	H15	119.011	C7	C6	H14	119.011
C7	C8	H16	120.845	C8	C7	H15	119.056
C9	C10	C11	121.932	C9	C10	H18	119.056
C10	C9	H17	120.845	C10	C11	C12	121.932
C10	C11	H19	119.011	C11	C10	H18	119.011
C11	C12	H20	120.845	C12	C11	H19	119.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	C	0.006
4	C	0.006
5	C	-0.207
6	C	-0.212
7	C	-0.212
8	C	-0.207
9	C	-0.207
10	C	-0.212
11	C	-0.212
12	C	-0.207
13	H	0.207
14	H	0.206
15	H	0.206
16	H	0.207
17	H	0.207
18	H	0.206
19	H	0.206
20	H	0.207

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	-75.259	0.000	0.000
y	0.000	-59.481	0.000
z	0.000	0.000	-58.766

Traceless
	x	y	z
x	-16.136	0.000	0.000
y	0.000	7.532	0.000
z	0.000	0.000	8.604

Polar
3z²-r²	17.208
x²-y²	-15.779
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	7.301	0.000	0.000
y	0.000	19.148	0.000
z	0.000	0.000	31.272

<r²> (average value of r²) Å²

<r²>	558.218
(<r²>)^1/2	23.627

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)