CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-462.078056
Energy at 298.15K	-462.085800
HF Energy	-462.078056
Nuclear repulsion energy	588.481302

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3105	0.00
2	A_g	3183	3089	0.00
3	A_g	1706	1656	0.00
4	A_g	1508	1464	0.00
5	A_g	1424	1382	0.00
6	A_g	1182	1147	0.00
7	A_g	1136	1102	0.00
8	A_g	1012	982	0.00
9	A_g	779	756	0.00
10	A_g	398	386	0.00
11	A_u	979	950	0.00
12	A_u	878	852	0.00
13	A_u	789	766	0.00
14	A_u	588	571	0.00
15	A_u	147	143	0.00
16	B_1g	981	952	0.00
17	B_1g	870	844	0.00
18	B_1g	725	704	0.00
19	B_1g	463	450	0.00
20	B_1u	3199	3104	36.97
21	B_1u	3183	3088	9.36
22	B_1u	1630	1581	0.01
23	B_1u	1451	1408	31.00
24	B_1u	1310	1271	28.69
25	B_1u	1172	1137	9.57
26	B_1u	1041	1010	0.01
27	B_1u	991	962	26.61
28	B_1u	623	605	3.65
29	B_2g	921	894	0.00
30	B_2g	749	726	0.00
31	B_2g	419	407	0.00
32	B_2g	313	304	0.00
33	B_2u	3192	3098	43.47
34	B_2u	3173	3079	0.02
35	B_2u	1626	1578	1.43
36	B_2u	1467	1424	4.42
37	B_2u	1282	1244	3.97
38	B_2u	1141	1108	13.75
39	B_2u	1067	1035	0.30
40	B_2u	731	710	0.28
41	B_2u	211	205	0.73
42	B_3g	3191	3097	0.00
43	B_3g	3172	3078	0.00
44	B_3g	1644	1595	0.00
45	B_3g	1470	1426	0.00
46	B_3g	1301	1262	0.00
47	B_3g	1106	1073	0.00
48	B_3g	998	968	0.00
49	B_3g	609	591	0.00
50	B_3g	565	548	0.00
51	B_3u	921	894	6.53
52	B_3u	740	718	143.15
53	B_3u	378	367	3.11
54	B_3u	104	101	2.83

Unscaled Zero Point Vibrational Energy (zpe) 34517.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 33495.8 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 B3LYP/aug-cc-pVDZ

A	B	C
0.09345	0.02229	0.01800

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.756
C2	0.713	-0.756
C3	-0.713	0.756
C4	-0.713	-0.756
C5	1.448	1.920
C6	0.696	3.128
C7	-0.696	3.128
C8	-1.448	1.920
C9	1.448	-1.920
C10	0.696	-3.128
C11	-0.696	-3.128
C12	-1.448	-1.920
H13	2.538	1.942
H14	1.226	4.081
H15	-1.226	4.081
H16	-2.538	1.942
H17	2.538	-1.942
H18	1.226	-4.081
H19	-1.226	-4.081
H20	-2.538	-1.942

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		1.5126	1.4258	2.0787	1.3766	2.3715	2.7587	2.4546	2.7756	3.8841	4.1319	3.4400	2.1762	3.3644	3.8489	3.4602	3.2573	4.8649	5.2117	4.2246
C2	1.5126		2.0787	1.4258	2.7756	3.8841	4.1319	3.4400	1.3766	2.3715	2.7587	2.4546	3.2573	4.8649	5.2117	4.2246	2.1762	3.3644	3.8489	3.4602
C3	1.4258	2.0787		1.5126	2.4546	2.7587	2.3715	1.3766	3.4400	4.1319	3.8841	2.7756	3.4602	3.8489	3.3644	2.1762	4.2246	5.2117	4.8649	3.2573
C4	2.0787	1.4258	1.5126		3.4400	4.1319	3.8841	2.7756	2.4546	2.7587	2.3715	1.3766	4.2246	5.2117	4.8649	3.2573	3.4602	3.8489	3.3644	2.1762
C5	1.3766	2.7756	2.4546	3.4400		1.4227	2.4615	2.8967	3.8401	5.1035	5.4846	4.8101	1.0898	2.1729	3.4383	3.9863	4.0124	6.0056	6.5702	5.5500
C6	2.3715	3.8841	2.7587	4.1319	1.4227		1.3929	2.4615	5.1035	6.2556	6.4088	5.4846	2.1904	1.0906	2.1456	3.4450	5.3935	7.2286	7.4611	6.0133
C7	2.7587	4.1319	2.3715	3.8841	2.4615	1.3929		1.4227	5.4846	6.4088	6.2556	5.1035	3.4450	2.1456	1.0906	2.1904	6.0133	7.4611	7.2286	5.3935
C8	2.4546	3.4400	1.3766	2.7756	2.8967	2.4615	1.4227		4.8101	5.4846	5.1035	3.8401	3.9863	3.4383	2.1729	1.0898	5.5500	6.5702	6.0056	4.0124
C9	2.7756	1.3766	3.4400	2.4546	3.8401	5.1035	5.4846	4.8101		1.4227	2.4615	2.8967	4.0124	6.0056	6.5702	5.5500	1.0898	2.1729	3.4383	3.9863
C10	3.8841	2.3715	4.1319	2.7587	5.1035	6.2556	6.4088	5.4846	1.4227		1.3929	2.4615	5.3935	7.2286	7.4611	6.0133	2.1904	1.0906	2.1456	3.4450
C11	4.1319	2.7587	3.8841	2.3715	5.4846	6.4088	6.2556	5.1035	2.4615	1.3929		1.4227	6.0133	7.4611	7.2286	5.3935	3.4450	2.1456	1.0906	2.1904
C12	3.4400	2.4546	2.7756	1.3766	4.8101	5.4846	5.1035	3.8401	2.8967	2.4615	1.4227		5.5500	6.5702	6.0056	4.0124	3.9863	3.4383	2.1729	1.0898
H13	2.1762	3.2573	3.4602	4.2246	1.0898	2.1904	3.4450	3.9863	4.0124	5.3935	6.0133	5.5500		2.5102	4.3293	5.0758	3.8833	6.1644	7.1022	6.3909
H14	3.3644	4.8649	3.8489	5.2117	2.1729	1.0906	2.1456	3.4383	6.0056	7.2286	7.4611	6.5702	2.5102		2.4512	4.3293	6.1644	8.1629	8.5230	7.1022
H15	3.8489	5.2117	3.3644	4.8649	3.4383	2.1456	1.0906	2.1729	6.5702	7.4611	7.2286	6.0056	4.3293	2.4512		2.5102	7.1022	8.5230	8.1629	6.1644
H16	3.4602	4.2246	2.1762	3.2573	3.9863	3.4450	2.1904	1.0898	5.5500	6.0133	5.3935	4.0124	5.0758	4.3293	2.5102		6.3909	7.1022	6.1644	3.8833
H17	3.2573	2.1762	4.2246	3.4602	4.0124	5.3935	6.0133	5.5500	1.0898	2.1904	3.4450	3.9863	3.8833	6.1644	7.1022	6.3909		2.5102	4.3293	5.0758
H18	4.8649	3.3644	5.2117	3.8489	6.0056	7.2286	7.4611	6.5702	2.1729	1.0906	2.1456	3.4383	6.1644	8.1629	8.5230	7.1022	2.5102		2.4512	4.3293
H19	5.2117	3.8489	4.8649	3.3644	6.5702	7.4611	7.2286	6.0056	3.4383	2.1456	1.0906	2.1729	7.1022	8.5230	8.1629	6.1644	4.3293	2.4512		2.5102
H20	4.2246	3.4602	3.2573	2.1762	5.5500	6.0133	5.3935	4.0124	3.9863	3.4450	2.1904	1.0898	6.3909	7.1022	6.1644	3.8833	5.0758	4.3293	2.5102

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	147.708
C1	C3	C4	90.000	C1	C3	C8	122.292
C1	C5	C6	115.803	C1	C5	H13	123.429
C2	C1	C3	90.000	C2	C1	C5	147.708
C2	C4	C3	90.000	C2	C4	C12	122.292
C2	C9	C10	115.803	C2	C9	H17	123.429
C3	C1	C5	122.292	C3	C4	C12	147.708
C3	C8	C7	115.803	C3	C8	H16	123.429
C4	C2	C9	122.292	C4	C3	C8	147.708
C4	C12	C11	115.803	C4	C12	H20	123.429
C5	C6	C7	121.905	C5	C6	H14	119.072
C6	C5	H13	120.768	C6	C7	C8	121.905
C6	C7	H15	119.023	C7	C6	H14	119.023
C7	C8	H16	120.768	C8	C7	H15	119.072
C9	C10	C11	121.905	C9	C10	H18	119.072
C10	C9	H17	120.768	C10	C11	C12	121.905
C10	C11	H19	119.023	C11	C10	H18	119.023
C11	C12	H20	120.768	C12	C11	H19	119.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.050
2	C	0.050
3	C	0.050
4	C	0.050
5	C	1.035
6	C	0.402
7	C	0.402
8	C	1.035
9	C	1.035
10	C	0.402
11	C	0.402
12	C	1.035
13	H	-0.709
14	H	-0.778
15	H	-0.778
16	H	-0.709
17	H	-0.709
18	H	-0.778
19	H	-0.778
20	H	-0.709

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	-75.442	0.000	0.000
y	0.000	-61.596	0.000
z	0.000	0.000	-62.118

Traceless
	x	y	z
x	-13.586	0.000	0.000
y	0.000	7.184	0.000
z	0.000	0.000	6.401

Polar
3z²-r²	12.803
x²-y²	-13.847
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	11.246	0.000	0.000
y	0.000	21.226	0.000
z	0.000	0.000	34.571

<r²> (average value of r²) Å²

<r²>	566.132
(<r²>)^1/2	23.794

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)