CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-459.090782
Energy at 298.15K	-459.099229
HF Energy	-459.090782
Nuclear repulsion energy	594.285872

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3368	3046	0.00
2	A_g	3349	3029	0.00
3	A_g	1843	1666	0.00
4	A_g	1603	1450	0.00
5	A_g	1542	1395	0.00
6	A_g	1273	1151	0.00
7	A_g	1190	1077	0.00
8	A_g	1057	956	0.00
9	A_g	834	754	0.00
10	A_g	426	386	0.00
11	A_u	1090	986	0.00
12	A_u	1000	904	0.00
13	A_u	885	801	0.00
14	A_u	638	577	0.00
15	A_u	162	147	0.00
16	B_1g	1090	986	0.00
17	B_1g	985	891	0.00
18	B_1g	780	706	0.00
19	B_1g	506	458	0.00
20	B_1u	3366	3044	73.28
21	B_1u	3348	3028	31.56
22	B_1u	1788	1617	0.30
23	B_1u	1587	1436	61.48
24	B_1u	1333	1205	13.47
25	B_1u	1203	1088	37.29
26	B_1u	1127	1020	0.48
27	B_1u	994	899	69.85
28	B_1u	673	609	3.61
29	B_2g	1039	940	0.00
30	B_2g	841	760	0.00
31	B_2g	464	420	0.00
32	B_2g	352	318	0.00
33	B_2u	3361	3040	84.73
34	B_2u	3333	3015	1.50
35	B_2u	1801	1628	1.22
36	B_2u	1599	1447	11.91
37	B_2u	1402	1268	1.40
38	B_2u	1229	1111	10.35
39	B_2u	1147	1038	0.24
40	B_2u	789	713	0.89
41	B_2u	230	208	0.74
42	B_3g	3360	3039	0.00
43	B_3g	3333	3014	0.00
44	B_3g	1800	1628	0.00
45	B_3g	1603	1450	0.00
46	B_3g	1425	1289	0.00
47	B_3g	1182	1069	0.00
48	B_3g	1078	975	0.00
49	B_3g	656	593	0.00
50	B_3g	614	555	0.00
51	B_3u	1031	933	8.23
52	B_3u	827	748	170.00
53	B_3u	415	375	3.95
54	B_3u	116	105	4.03

Unscaled Zero Point Vibrational Energy (zpe) 37033.3 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33492.9 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 HF/6-311G*

A	B	C
0.09554	0.02269	0.01834

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

Geometric Data calculated at HF/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.754
C2	0.707	-0.754
C3	-0.707	0.754
C4	-0.707	-0.754
C5	1.434	1.898
C6	0.686	3.102
C7	-0.686	3.102
C8	-1.434	1.898
C9	1.434	-1.898
C10	0.686	-3.102
C11	-0.686	-3.102
C12	-1.434	-1.898
H13	2.508	1.919
H14	1.209	4.042
H15	-1.209	4.042
H16	-2.508	1.919
H17	2.508	-1.919
H18	1.209	-4.042
H19	-1.209	-4.042
H20	-2.508	-1.919

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		1.5074	1.4133	2.0663	1.3561	2.3486	2.7303	2.4271	2.7500	3.8559	4.0997	3.4080	2.1454	3.3262	3.8055	3.4193	3.2231	4.8216	5.1640	4.1806
C2	1.5074		2.0663	1.4133	2.7500	3.8559	4.0997	3.4080	1.3561	2.3486	2.7303	2.4271	3.2231	4.8216	5.1640	4.1806	2.1454	3.3262	3.8055	3.4193
C3	1.4133	2.0663		1.5074	2.4271	2.7303	2.3486	1.3561	3.4080	4.0997	3.8559	2.7500	3.4193	3.8055	3.3262	2.1454	4.1806	5.1640	4.8216	3.2231
C4	2.0663	1.4133	1.5074		3.4080	4.0997	3.8559	2.7500	2.4271	2.7303	2.3486	1.3561	4.1806	5.1640	4.8216	3.2231	3.4193	3.8055	3.3262	2.1454
C5	1.3561	2.7500	2.4271	3.4080		1.4169	2.4375	2.8671	3.7970	5.0562	5.4313	4.7578	1.0747	2.1548	3.4027	3.9416	3.9658	5.9444	6.5016	5.4871
C6	2.3486	3.8559	2.7303	4.0997	1.4169		1.3720	2.4375	5.0562	6.2044	6.3542	5.4313	2.1726	1.0754	2.1154	3.4062	5.3415	7.1630	7.3910	5.9509
C7	2.7303	4.0997	2.3486	3.8559	2.4375	1.3720		1.4169	5.4313	6.3542	6.2044	5.0562	3.4062	2.1154	1.0754	2.1726	5.9509	7.3910	7.1630	5.3415
C8	2.4271	3.4080	1.3561	2.7500	2.8671	2.4375	1.4169		4.7578	5.4313	5.0562	3.7970	3.9416	3.4027	2.1548	1.0747	5.4871	6.5016	5.9444	3.9658
C9	2.7500	1.3561	3.4080	2.4271	3.7970	5.0562	5.4313	4.7578		1.4169	2.4375	2.8671	3.9658	5.9444	6.5016	5.4871	1.0747	2.1548	3.4027	3.9416
C10	3.8559	2.3486	4.0997	2.7303	5.0562	6.2044	6.3542	5.4313	1.4169		1.3720	2.4375	5.3415	7.1630	7.3910	5.9509	2.1726	1.0754	2.1154	3.4062
C11	4.0997	2.7303	3.8559	2.3486	5.4313	6.3542	6.2044	5.0562	2.4375	1.3720		1.4169	5.9509	7.3910	7.1630	5.3415	3.4062	2.1154	1.0754	2.1726
C12	3.4080	2.4271	2.7500	1.3561	4.7578	5.4313	5.0562	3.7970	2.8671	2.4375	1.4169		5.4871	6.5016	5.9444	3.9658	3.9416	3.4027	2.1548	1.0747
H13	2.1454	3.2231	3.4193	4.1806	1.0747	2.1726	3.4062	3.9416	3.9658	5.3415	5.9509	5.4871		2.4885	4.2808	5.0161	3.8378	6.1004	7.0248	6.3159
H14	3.3262	4.8216	3.8055	5.1640	2.1548	1.0754	2.1154	3.4027	5.9444	7.1630	7.3910	6.5016	2.4885		2.4188	4.2808	6.1004	8.0833	8.4374	7.0248
H15	3.8055	5.1640	3.3262	4.8216	3.4027	2.1154	1.0754	2.1548	6.5016	7.3910	7.1630	5.9444	4.2808	2.4188		2.4885	7.0248	8.4374	8.0833	6.1004
H16	3.4193	4.1806	2.1454	3.2231	3.9416	3.4062	2.1726	1.0747	5.4871	5.9509	5.3415	3.9658	5.0161	4.2808	2.4885		6.3159	7.0248	6.1004	3.8378
H17	3.2231	2.1454	4.1806	3.4193	3.9658	5.3415	5.9509	5.4871	1.0747	2.1726	3.4062	3.9416	3.8378	6.1004	7.0248	6.3159		2.4885	4.2808	5.0161
H18	4.8216	3.3262	5.1640	3.8055	5.9444	7.1630	7.3910	6.5016	2.1548	1.0754	2.1154	3.4027	6.1004	8.0833	8.4374	7.0248	2.4885		2.4188	4.2808
H19	5.1640	3.8055	4.8216	3.3262	6.5016	7.3910	7.1630	5.9444	3.4027	2.1154	1.0754	2.1548	7.0248	8.4374	8.0833	6.1004	4.2808	2.4188		2.4885
H20	4.1806	3.4193	3.2231	2.1454	5.4871	5.9509	5.3415	3.9658	3.9416	3.4062	2.1726	1.0747	6.3159	7.0248	6.1004	3.8378	5.0161	4.2808	2.4885

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	147.585
C1	C3	C4	90.000	C1	C3	C8	122.415
C1	C5	C6	115.744	C1	C5	H13	123.504
C2	C1	C3	90.000	C2	C1	C5	147.585
C2	C4	C3	90.000	C2	C4	C12	122.415
C2	C9	C10	115.744	C2	C9	H17	123.504
C3	C1	C5	122.415	C3	C4	C12	147.585
C3	C8	C7	115.744	C3	C8	H16	123.504
C4	C2	C9	122.415	C4	C3	C8	147.585
C4	C12	C11	115.744	C4	C12	H20	123.504
C5	C6	C7	121.842	C5	C6	H14	119.034
C6	C5	H13	120.752	C6	C7	C8	121.842
C6	C7	H15	119.124	C7	C6	H14	119.124
C7	C8	H16	120.752	C8	C7	H15	119.034
C9	C10	C11	121.842	C9	C10	H18	119.034
C10	C9	H17	120.752	C10	C11	C12	121.842
C10	C11	H19	119.124	C11	C10	H18	119.124
C11	C12	H20	120.752	C12	C11	H19	119.034

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.024
2	C	0.024
3	C	0.024
4	C	0.024
5	C	-0.249
6	C	-0.217
7	C	-0.217
8	C	-0.249
9	C	-0.249
10	C	-0.217
11	C	-0.217
12	C	-0.249
13	H	0.224
14	H	0.218
15	H	0.218
16	H	0.224
17	H	0.224
18	H	0.218
19	H	0.218
20	H	0.224

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	-76.858	0.000	0.000
y	0.000	-60.026	0.000
z	0.000	0.000	-59.984

Traceless
	x	y	z
x	-16.853	0.000	0.000
y	0.000	8.395	0.000
z	0.000	0.000	8.458

Polar
3z²-r²	16.916
x²-y²	-16.832
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	7.252	0.000	0.000
y	0.000	18.500	0.000
z	0.000	0.000	28.474

<r²> (average value of r²) Å²

<r²>	555.765
(<r²>)^1/2	23.575

All results from a given calculation for C₁₂H₈ (biphenylene)

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

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)