CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-461.520798
Energy at 298.15K	-461.528661
HF Energy	-461.520798
Nuclear repulsion energy	590.481434

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3108	0.00
2	A_g	3216	3092	0.00
3	A_g	1753	1685	0.00
4	A_g	1552	1492	0.00
5	A_g	1437	1381	0.00
6	A_g	1191	1145	0.00
7	A_g	1159	1114	0.00
8	A_g	1027	988	0.00
9	A_g	788	757	0.00
10	A_g	404	388	0.00
11	A_u	993	954	0.00
12	A_u	911	876	0.00
13	A_u	838	806	0.00
14	A_u	593	570	0.00
15	A_u	148	142	0.00
16	B_1g	993	955	0.00
17	B_1g	890	856	0.00
18	B_1g	732	704	0.00
19	B_1g	467	449	0.00
20	B_1u	3231	3107	26.76
21	B_1u	3215	3092	11.88
22	B_1u	1671	1606	0.19
23	B_1u	1466	1409	36.76
24	B_1u	1347	1295	36.88
25	B_1u	1176	1130	7.33
26	B_1u	1053	1012	0.01
27	B_1u	1013	974	22.70
28	B_1u	623	599	4.22
29	B_2g	946	910	0.00
30	B_2g	764	734	0.00
31	B_2g	442	425	0.00
32	B_2g	323	311	0.00
33	B_2u	3226	3102	32.26
34	B_2u	3203	3079	0.25
35	B_2u	1675	1611	2.16
36	B_2u	1486	1429	5.24
37	B_2u	1286	1237	5.33
38	B_2u	1151	1107	12.95
39	B_2u	1076	1034	0.49
40	B_2u	736	708	0.59
41	B_2u	216	207	0.78
42	B_3g	3225	3101	0.00
43	B_3g	3202	3079	0.00
44	B_3g	1679	1614	0.00
45	B_3g	1486	1429	0.00
46	B_3g	1295	1245	0.00
47	B_3g	1115	1072	0.00
48	B_3g	995	957	0.00
49	B_3g	609	586	0.00
50	B_3g	569	548	0.00
51	B_3u	941	905	6.77
52	B_3u	751	722	112.72
53	B_3u	378	363	2.81
54	B_3u	108	104	2.75

Unscaled Zero Point Vibrational Energy (zpe) 34999.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 33651.8 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/cc-pVDZ

A	B	C
0.09390	0.02248	0.01814

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.752
C2	0.710	-0.752
C3	-0.710	0.752
C4	-0.710	-0.752
C5	1.445	1.912
C6	0.694	3.114
C7	-0.694	3.114
C8	-1.445	1.912
C9	1.445	-1.912
C10	0.694	-3.114
C11	-0.694	-3.114
C12	-1.445	-1.912
H13	2.536	1.932
H14	1.223	4.069
H15	-1.223	4.069
H16	-2.536	1.932
H17	2.536	-1.932
H18	1.223	-4.069
H19	-1.223	-4.069
H20	-2.536	-1.932

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		1.5043	1.4210	2.0694	1.3728	2.3618	2.7480	2.4476	2.7636	3.8662	4.1134	3.4269	2.1736	3.3566	3.8397	3.4542	3.2461	4.8487	5.1949	4.2124
C2	1.5043		2.0694	1.4210	2.7636	3.8662	4.1134	3.4269	1.3728	2.3618	2.7480	2.4476	3.2461	4.8487	5.1949	4.2124	2.1736	3.3566	3.8397	3.4542
C3	1.4210	2.0694		1.5043	2.4476	2.7480	2.3618	1.3728	3.4269	4.1134	3.8662	2.7636	3.4542	3.8397	3.3566	2.1736	4.2124	5.1949	4.8487	3.2461
C4	2.0694	1.4210	1.5043		3.4269	4.1134	3.8662	2.7636	2.4476	2.7480	2.3618	1.3728	4.2124	5.1949	4.8487	3.2461	3.4542	3.8397	3.3566	2.1736
C5	1.3728	2.7636	2.4476	3.4269		1.4170	2.4536	2.8896	3.8241	5.0817	5.4623	4.7931	1.0914	2.1686	3.4312	3.9808	3.9960	5.9855	6.5495	5.5339
C6	2.3618	3.8662	2.7480	4.1134	1.4170		1.3885	2.4536	5.0817	6.2279	6.3808	5.4623	2.1883	1.0921	2.1425	3.4397	5.3716	7.2027	7.4348	5.9914
C7	2.7480	4.1134	2.3618	3.8662	2.4536	1.3885		1.4170	5.4623	6.3808	6.2279	5.0817	3.4397	2.1425	1.0921	2.1883	5.9914	7.4348	7.2027	5.3716
C8	2.4476	3.4269	1.3728	2.7636	2.8896	2.4536	1.4170		4.7931	5.4623	5.0817	3.8241	3.9808	3.4312	2.1686	1.0914	5.5339	6.5495	5.9855	3.9960
C9	2.7636	1.3728	3.4269	2.4476	3.8241	5.0817	5.4623	4.7931		1.4170	2.4536	2.8896	3.9960	5.9855	6.5495	5.5339	1.0914	2.1686	3.4312	3.9808
C10	3.8662	2.3618	4.1134	2.7480	5.0817	6.2279	6.3808	5.4623	1.4170		1.3885	2.4536	5.3716	7.2027	7.4348	5.9914	2.1883	1.0921	2.1425	3.4397
C11	4.1134	2.7480	3.8662	2.3618	5.4623	6.3808	6.2279	5.0817	2.4536	1.3885		1.4170	5.9914	7.4348	7.2027	5.3716	3.4397	2.1425	1.0921	2.1883
C12	3.4269	2.4476	2.7636	1.3728	4.7931	5.4623	5.0817	3.8241	2.8896	2.4536	1.4170		5.5339	6.5495	5.9855	3.9960	3.9808	3.4312	2.1686	1.0914
H13	2.1736	3.2461	3.4542	4.2124	1.0914	2.1883	3.4397	3.9808	3.9960	5.3716	5.9914	5.5339		2.5081	4.3245	5.0719	3.8641	6.1432	7.0816	6.3762
H14	3.3566	4.8487	3.8397	5.1949	2.1686	1.0921	2.1425	3.4312	5.9855	7.2027	7.4348	6.5495	2.5081		2.4469	4.3245	6.1432	8.1386	8.4985	7.0816
H15	3.8397	5.1949	3.3566	4.8487	3.4312	2.1425	1.0921	2.1686	6.5495	7.4348	7.2027	5.9855	4.3245	2.4469		2.5081	7.0816	8.4985	8.1386	6.1432
H16	3.4542	4.2124	2.1736	3.2461	3.9808	3.4397	2.1883	1.0914	5.5339	5.9914	5.3716	3.9960	5.0719	4.3245	2.5081		6.3762	7.0816	6.1432	3.8641
H17	3.2461	2.1736	4.2124	3.4542	3.9960	5.3716	5.9914	5.5339	1.0914	2.1883	3.4397	3.9808	3.8641	6.1432	7.0816	6.3762		2.5081	4.3245	5.0719
H18	4.8487	3.3566	5.1949	3.8397	5.9855	7.2027	7.4348	6.5495	2.1686	1.0921	2.1425	3.4312	6.1432	8.1386	8.4985	7.0816	2.5081		2.4469	4.3245
H19	5.1949	3.8397	4.8487	3.3566	6.5495	7.4348	7.2027	5.9855	3.4312	2.1425	1.0921	2.1686	7.0816	8.4985	8.1386	6.1432	4.3245	2.4469		2.5081
H20	4.2124	3.4542	3.2461	2.1736	5.5339	5.9914	5.3716	3.9960	3.9808	3.4397	2.1883	1.0914	6.3762	7.0816	6.1432	3.8641	5.0719	4.3245	2.5081

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	147.663
C1	C3	C4	90.000	C1	C3	C8	122.337
C1	C5	C6	115.679	C1	C5	H13	123.386
C2	C1	C3	90.000	C2	C1	C5	147.663
C2	C4	C3	90.000	C2	C4	C12	122.337
C2	C9	C10	115.679	C2	C9	H17	123.386
C3	C1	C5	122.337	C3	C4	C12	147.663
C3	C8	C7	115.679	C3	C8	H16	123.386
C4	C2	C9	122.337	C4	C3	C8	147.663
C4	C12	C11	115.679	C4	C12	H20	123.386
C5	C6	C7	121.983	C5	C6	H14	119.033
C6	C5	H13	120.935	C6	C7	C8	121.983
C6	C7	H15	118.983	C7	C6	H14	118.983
C7	C8	H16	120.935	C8	C7	H15	119.033
C9	C10	C11	121.983	C9	C10	H18	119.033
C10	C9	H17	120.935	C10	C11	C12	121.983
C10	C11	H19	118.983	C11	C10	H18	118.983
C11	C12	H20	120.935	C12	C11	H19	119.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.116
2	C	0.116
3	C	0.116
4	C	0.116
5	C	-0.129
6	C	0.008
7	C	0.008
8	C	-0.129
9	C	-0.129
10	C	0.008
11	C	0.008
12	C	-0.129
13	H	-0.004
14	H	0.008
15	H	0.008
16	H	-0.004
17	H	-0.004
18	H	0.008
19	H	0.008
20	H	-0.004

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	-74.377	0.000	0.000
y	0.000	-59.921	0.000
z	0.000	0.000	-59.376

Traceless
	x	y	z
x	-14.729	0.000	0.000
y	0.000	6.956	0.000
z	0.000	0.000	7.773

Polar
3z²-r²	15.545
x²-y²	-14.456
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	6.532	0.000	0.000
y	0.000	19.321	0.000
z	0.000	0.000	31.554

<r²> (average value of r²) Å²

<r²>	561.027
(<r²>)^1/2	23.686

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)