CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-461.913811
Energy at 298.15K	-461.921617
HF Energy	-461.913811
Nuclear repulsion energy	590.205299

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 wB97X-D/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3097	0.00
2	A_g	3218	3081	0.00
3	A_g	1740	1666	0.00
4	A_g	1533	1468	0.00
5	A_g	1437	1376	0.00
6	A_g	1193	1142	0.00
7	A_g	1153	1104	0.00
8	A_g	1019	976	0.00
9	A_g	788	754	0.00
10	A_g	402	384	0.00
11	A_u	993	951	0.00
12	A_u	889	851	0.00
13	A_u	804	769	0.00
14	A_u	594	569	0.00
15	A_u	146	140	0.00
16	B_1g	995	952	0.00
17	B_1g	878	841	0.00
18	B_1g	730	699	0.00
19	B_1g	465	445	0.00
20	B_1u	3234	3096	32.59
21	B_1u	3218	3080	13.15
22	B_1u	1668	1597	1.01
23	B_1u	1466	1403	37.25
24	B_1u	1308	1252	35.09
25	B_1u	1181	1131	14.74
26	B_1u	1050	1005	0.21
27	B_1u	1001	958	32.57
28	B_1u	627	600	3.68
29	B_2g	935	895	0.00
30	B_2g	757	725	0.00
31	B_2g	417	400	0.00
32	B_2g	319	305	0.00
33	B_2u	3228	3090	40.30
34	B_2u	3205	3068	0.42
35	B_2u	1677	1606	1.67
36	B_2u	1486	1423	5.66
37	B_2u	1288	1233	4.34
38	B_2u	1150	1101	13.01
39	B_2u	1076	1030	0.39
40	B_2u	736	704	0.34
41	B_2u	206	197	0.86
42	B_3g	3227	3089	0.00
43	B_3g	3205	3068	0.00
44	B_3g	1679	1607	0.00
45	B_3g	1489	1425	0.00
46	B_3g	1302	1247	0.00
47	B_3g	1116	1069	0.00
48	B_3g	1000	957	0.00
49	B_3g	609	583	0.00
50	B_3g	567	543	0.00
51	B_3u	933	893	5.56
52	B_3u	746	714	151.96
53	B_3u	378	362	4.09
54	B_3u	106	102	3.43

Unscaled Zero Point Vibrational Energy (zpe) 34899.2 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 33409.0 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.09397	0.02243	0.01811

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.756
C2	0.710	-0.756
C3	-0.710	0.756
C4	-0.710	-0.756
C5	1.445	1.914
C6	0.694	3.118
C7	-0.694	3.118
C8	-1.445	1.914
C9	1.445	-1.914
C10	0.694	-3.118
C11	-0.694	-3.118
C12	-1.445	-1.914
H13	2.534	1.933
H14	1.222	4.071
H15	-1.222	4.071
H16	-2.534	1.933
H17	2.534	-1.933
H18	1.222	-4.071
H19	-1.222	-4.071
H20	-2.534	-1.933

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		1.5119	1.4197	2.0739	1.3713	2.3616	2.7474	2.4459	2.7690	3.8735	4.1200	3.4306	2.1710	3.3548	3.8372	3.4507	3.2495	4.8544	5.1995	4.2135
C2	1.5119		2.0739	1.4197	2.7690	3.8735	4.1200	3.4306	1.3713	2.3616	2.7474	2.4459	3.2495	4.8544	5.1995	4.2135	2.1710	3.3548	3.8372	3.4507
C3	1.4197	2.0739		1.5119	2.4459	2.7474	2.3616	1.3713	3.4306	4.1200	3.8735	2.7690	3.4507	3.8372	3.3548	2.1710	4.2135	5.1995	4.8544	3.2495
C4	2.0739	1.4197	1.5119		3.4306	4.1200	3.8735	2.7690	2.4459	2.7474	2.3616	1.3713	4.2135	5.1995	4.8544	3.2495	3.4507	3.8372	3.3548	2.1710
C5	1.3713	2.7690	2.4459	3.4306		1.4187	2.4543	2.8895	3.8275	5.0869	5.4670	4.7957	1.0892	2.1691	3.4303	3.9785	3.9984	5.9892	6.5523	5.5343
C6	2.3616	3.8735	2.7474	4.1200	1.4187		1.3881	2.4543	5.0869	6.2350	6.3877	5.4670	2.1878	1.0902	2.1404	3.4381	5.3756	7.2082	7.4399	5.9943
C7	2.7474	4.1200	2.3616	3.8735	2.4543	1.3881		1.4187	5.4670	6.3877	6.2350	5.0869	3.4381	2.1404	1.0902	2.1878	5.9943	7.4399	7.2082	5.3756
C8	2.4459	3.4306	1.3713	2.7690	2.8895	2.4543	1.4187		4.7957	5.4670	5.0869	3.8275	3.9785	3.4303	2.1691	1.0892	5.5343	6.5523	5.9892	3.9984
C9	2.7690	1.3713	3.4306	2.4459	3.8275	5.0869	5.4670	4.7957		1.4187	2.4543	2.8895	3.9984	5.9892	6.5523	5.5343	1.0892	2.1691	3.4303	3.9785
C10	3.8735	2.3616	4.1200	2.7474	5.0869	6.2350	6.3877	5.4670	1.4187		1.3881	2.4543	5.3756	7.2082	7.4399	5.9943	2.1878	1.0902	2.1404	3.4381
C11	4.1200	2.7474	3.8735	2.3616	5.4670	6.3877	6.2350	5.0869	2.4543	1.3881		1.4187	5.9943	7.4399	7.2082	5.3756	3.4381	2.1404	1.0902	2.1878
C12	3.4306	2.4459	2.7690	1.3713	4.7957	5.4670	5.0869	3.8275	2.8895	2.4543	1.4187		5.5343	6.5523	5.9892	3.9984	3.9785	3.4303	2.1691	1.0892
H13	2.1710	3.2495	3.4507	4.2135	1.0892	2.1878	3.4381	3.9785	3.9984	5.3756	5.9943	5.5343		2.5082	4.3216	5.0675	3.8669	6.1464	7.0826	6.3743
H14	3.3548	4.8544	3.8372	5.1995	2.1691	1.0902	2.1404	3.4303	5.9892	7.2082	7.4399	6.5523	2.5082		2.4441	4.3216	6.1464	8.1427	8.5016	7.0826
H15	3.8372	5.1995	3.3548	4.8544	3.4303	2.1404	1.0902	2.1691	6.5523	7.4399	7.2082	5.9892	4.3216	2.4441		2.5082	7.0826	8.5016	8.1427	6.1464
H16	3.4507	4.2135	2.1710	3.2495	3.9785	3.4381	2.1878	1.0892	5.5343	5.9943	5.3756	3.9984	5.0675	4.3216	2.5082		6.3743	7.0826	6.1464	3.8669
H17	3.2495	2.1710	4.2135	3.4507	3.9984	5.3756	5.9943	5.5343	1.0892	2.1878	3.4381	3.9785	3.8669	6.1464	7.0826	6.3743		2.5082	4.3216	5.0675
H18	4.8544	3.3548	5.1995	3.8372	5.9892	7.2082	7.4399	6.5523	2.1691	1.0902	2.1404	3.4303	6.1464	8.1427	8.5016	7.0826	2.5082		2.4441	4.3216
H19	5.1995	3.8372	4.8544	3.3548	6.5523	7.4399	7.2082	5.9892	3.4303	2.1404	1.0902	2.1691	7.0826	8.5016	8.1427	6.1464	4.3216	2.4441		2.5082
H20	4.2135	3.4507	3.2495	2.1710	5.5343	5.9943	5.3756	3.9984	3.9785	3.4381	2.1878	1.0892	6.3743	7.0826	6.1464	3.8669	5.0675	4.3216	2.5082

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	147.595
C1	C3	C4	90.000	C1	C3	C8	122.405
C1	C5	C6	115.648	C1	C5	H13	123.443
C2	C1	C3	90.000	C2	C1	C5	147.595
C2	C4	C3	90.000	C2	C4	C12	122.405
C2	C9	C10	115.648	C2	C9	H17	123.443
C3	C1	C5	122.405	C3	C4	C12	147.595
C3	C8	C7	115.648	C3	C8	H16	123.443
C4	C2	C9	122.405	C4	C3	C8	147.595
C4	C12	C11	115.648	C4	C12	H20	123.443
C5	C6	C7	121.947	C5	C6	H14	119.089
C6	C5	H13	120.908	C6	C7	C8	121.947
C6	C7	H15	118.965	C7	C6	H14	118.965
C7	C8	H16	120.908	C8	C7	H15	119.089
C9	C10	C11	121.947	C9	C10	H18	119.089
C10	C9	H17	120.908	C10	C11	C12	121.947
C10	C11	H19	118.965	C11	C10	H18	118.965
C11	C12	H20	120.908	C12	C11	H19	119.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.126
2	C	0.126
3	C	0.126
4	C	0.126
5	C	0.767
6	C	0.283
7	C	0.283
8	C	0.767
9	C	0.767
10	C	0.283
11	C	0.283
12	C	0.767
13	H	-0.549
14	H	-0.627
15	H	-0.627
16	H	-0.549
17	H	-0.549
18	H	-0.627
19	H	-0.627
20	H	-0.549

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	-75.364	0.000	0.000
y	0.000	-60.170	0.000
z	0.000	0.000	-60.572

Traceless
	x	y	z
x	-14.993	0.000	0.000
y	0.000	7.798	0.000
z	0.000	0.000	7.195

Polar
3z²-r²	14.390
x²-y²	-15.194
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	11.247	0.000	0.000
y	0.000	20.847	0.000
z	0.000	0.000	32.821

<r²> (average value of r²) Å²

<r²>	562.352
(<r²>)^1/2	23.714

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)