CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-462.078023
Energy at 298.15K	-462.085755
HF Energy	-462.078023
Nuclear repulsion energy	588.475489

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	3104	0.00
2	A_g	3182	3088	0.00
3	A_g	1706	1655	0.00
4	A_g	1508	1464	0.00
5	A_g	1423	1381	0.00
6	A_g	1181	1146	0.00
7	A_g	1136	1102	0.00
8	A_g	1012	982	0.00
9	A_g	778	755	0.00
10	A_g	398	386	0.00
11	A_u	979	950	0.00
12	A_u	876	850	0.00
13	A_u	789	766	0.00
14	A_u	588	571	0.00
15	A_u	147	142	0.00
16	B_1g	981	952	0.00
17	B_1g	868	842	0.00
18	B_1g	725	703	0.00
19	B_1g	464	450	0.00
20	B_1u	3198	3103	37.14
21	B_1u	3181	3087	9.14
22	B_1u	1629	1581	0.01
23	B_1u	1450	1407	30.91
24	B_1u	1310	1271	28.68
25	B_1u	1172	1137	9.60
26	B_1u	1041	1010	0.01
27	B_1u	991	962	26.59
28	B_1u	623	605	3.65
29	B_2g	920	893	0.00
30	B_2g	749	727	0.00
31	B_2g	418	406	0.00
32	B_2g	313	304	0.00
33	B_2u	3191	3096	43.49
34	B_2u	3171	3077	0.02
35	B_2u	1626	1578	1.43
36	B_2u	1467	1423	4.42
37	B_2u	1282	1244	4.00
38	B_2u	1141	1107	13.72
39	B_2u	1066	1035	0.31
40	B_2u	731	709	0.28
41	B_2u	210	204	0.74
42	B_3g	3190	3095	0.00
43	B_3g	3170	3076	0.00
44	B_3g	1643	1595	0.00
45	B_3g	1470	1426	0.00
46	B_3g	1300	1262	0.00
47	B_3g	1106	1073	0.00
48	B_3g	997	968	0.00
49	B_3g	609	591	0.00
50	B_3g	565	548	0.00
51	B_3u	920	893	5.99
52	B_3u	740	718	143.51
53	B_3u	377	366	3.21
54	B_3u	101	98	2.83

Unscaled Zero Point Vibrational Energy (zpe) 34502.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 33481.3 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 B3LYPultrafine/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 B3LYPultrafine/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	4.082
H15	-1.226	4.082
H16	-2.538	1.942
H17	2.538	-1.942
H18	1.226	-4.082
H19	-1.226	-4.082
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		1.5127	1.4259	2.0788	1.3766	2.3715	2.7587	2.4547	2.7756	3.8842	4.1320	3.4401	2.1762	3.3645	3.8490	3.4603	3.2574	4.8649	5.2118	4.2247
C2	1.5127		2.0788	1.4259	2.7756	3.8842	4.1320	3.4401	1.3766	2.3715	2.7587	2.4547	3.2574	4.8649	5.2118	4.2247	2.1762	3.3645	3.8490	3.4603
C3	1.4259	2.0788		1.5127	2.4547	2.7587	2.3715	1.3766	3.4401	4.1320	3.8842	2.7756	3.4603	3.8490	3.3645	2.1762	4.2247	5.2118	4.8649	3.2574
C4	2.0788	1.4259	1.5127		3.4401	4.1320	3.8842	2.7756	2.4547	2.7587	2.3715	1.3766	4.2247	5.2118	4.8649	3.2574	3.4603	3.8490	3.3645	2.1762
C5	1.3766	2.7756	2.4547	3.4401		1.4227	2.4615	2.8967	3.8401	5.1036	5.4847	4.8102	1.0898	2.1729	3.4383	3.9863	4.0126	6.0057	6.5703	5.5502
C6	2.3715	3.8842	2.7587	4.1320	1.4227		1.3929	2.4615	5.1036	6.2556	6.4088	5.4847	2.1903	1.0906	2.1456	3.4450	5.3937	7.2287	7.4611	6.0135
C7	2.7587	4.1320	2.3715	3.8842	2.4615	1.3929		1.4227	5.4847	6.4088	6.2556	5.1036	3.4450	2.1456	1.0906	2.1903	6.0135	7.4611	7.2287	5.3937
C8	2.4547	3.4401	1.3766	2.7756	2.8967	2.4615	1.4227		4.8102	5.4847	5.1036	3.8401	3.9863	3.4383	2.1729	1.0898	5.5502	6.5703	6.0057	4.0126
C9	2.7756	1.3766	3.4401	2.4547	3.8401	5.1036	5.4847	4.8102		1.4227	2.4615	2.8967	4.0126	6.0057	6.5703	5.5502	1.0898	2.1729	3.4383	3.9863
C10	3.8842	2.3715	4.1320	2.7587	5.1036	6.2556	6.4088	5.4847	1.4227		1.3929	2.4615	5.3937	7.2287	7.4611	6.0135	2.1903	1.0906	2.1456	3.4450
C11	4.1320	2.7587	3.8842	2.3715	5.4847	6.4088	6.2556	5.1036	2.4615	1.3929		1.4227	6.0135	7.4611	7.2287	5.3937	3.4450	2.1456	1.0906	2.1903
C12	3.4401	2.4547	2.7756	1.3766	4.8102	5.4847	5.1036	3.8401	2.8967	2.4615	1.4227		5.5502	6.5703	6.0057	4.0126	3.9863	3.4383	2.1729	1.0898
H13	2.1762	3.2574	3.4603	4.2247	1.0898	2.1903	3.4450	3.9863	4.0126	5.3937	6.0135	5.5502		2.5101	4.3292	5.0758	3.8836	6.1646	7.1024	6.3911
H14	3.3645	4.8649	3.8490	5.2118	2.1729	1.0906	2.1456	3.4383	6.0057	7.2287	7.4611	6.5703	2.5101		2.4511	4.3292	6.1646	8.1630	8.5231	7.1024
H15	3.8490	5.2118	3.3645	4.8649	3.4383	2.1456	1.0906	2.1729	6.5703	7.4611	7.2287	6.0057	4.3292	2.4511		2.5101	7.1024	8.5231	8.1630	6.1646
H16	3.4603	4.2247	2.1762	3.2574	3.9863	3.4450	2.1903	1.0898	5.5502	6.0135	5.3937	4.0126	5.0758	4.3292	2.5101		6.3911	7.1024	6.1646	3.8836
H17	3.2574	2.1762	4.2247	3.4603	4.0126	5.3937	6.0135	5.5502	1.0898	2.1903	3.4450	3.9863	3.8836	6.1646	7.1024	6.3911		2.5101	4.3292	5.0758
H18	4.8649	3.3645	5.2118	3.8490	6.0057	7.2287	7.4611	6.5703	2.1729	1.0906	2.1456	3.4383	6.1646	8.1630	8.5231	7.1024	2.5101		2.4511	4.3292
H19	5.2118	3.8490	4.8649	3.3645	6.5703	7.4611	7.2287	6.0057	3.4383	2.1456	1.0906	2.1729	7.1024	8.5231	8.1630	6.1646	4.3292	2.4511		2.5101
H20	4.2247	3.4603	3.2574	2.1762	5.5502	6.0135	5.3937	4.0126	3.9863	3.4450	2.1903	1.0898	6.3911	7.1024	6.1646	3.8836	5.0758	4.3292	2.5101

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	147.709
C1	C3	C4	90.000	C1	C3	C8	122.291
C1	C5	C6	115.804	C1	C5	H13	123.434
C2	C1	C3	90.000	C2	C1	C5	147.709
C2	C4	C3	90.000	C2	C4	C12	122.291
C2	C9	C10	115.804	C2	C9	H17	123.434
C3	C1	C5	122.291	C3	C4	C12	147.709
C3	C8	C7	115.804	C3	C8	H16	123.434
C4	C2	C9	122.291	C4	C3	C8	147.709
C4	C12	C11	115.804	C4	C12	H20	123.434
C5	C6	C7	121.905	C5	C6	H14	119.074
C6	C5	H13	120.761	C6	C7	C8	121.905
C6	C7	H15	119.021	C7	C6	H14	119.021
C7	C8	H16	120.761	C8	C7	H15	119.074
C9	C10	C11	121.905	C9	C10	H18	119.074
C10	C9	H17	120.761	C10	C11	C12	121.905
C10	C11	H19	119.021	C11	C10	H18	119.021
C11	C12	H20	120.761	C12	C11	H19	119.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-62.117

Traceless
	x	y	z
x	-13.586	0.000	0.000
y	0.000	7.183	0.000
z	0.000	0.000	6.402

Polar
3z²-r²	12.805
x²-y²	-13.846
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	11.249	0.000	0.000
y	0.000	21.227	0.000
z	0.000	0.000	34.570

<r²> (average value of r²) Å²

<r²>	566.146
(<r²>)^1/2	23.794

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)