CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-459.274357
Energy at 298.15K	-459.281876
HF Energy	-459.274357
Nuclear repulsion energy	583.531698

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3122	0.00
2	A_g	3122	3105	0.00
3	A_g	1638	1629	0.00
4	A_g	1436	1428	0.00
5	A_g	1396	1388	0.00
6	A_g	1204	1198	0.00
7	A_g	1049	1043	0.00
8	A_g	979	973	0.00
9	A_g	758	754	0.00
10	A_g	382	380	0.00
11	A_u	964	958	0.00
12	A_u	873	868	0.00
13	A_u	770	766	0.00
14	A_u	578	575	0.00
15	A_u	148	148	0.00
16	B_1g	963	958	0.00
17	B_1g	861	857	0.00
18	B_1g	715	711	0.00
19	B_1g	449	446	0.00
20	B_1u	3139	3121	38.31
21	B_1u	3121	3104	21.29
22	B_1u	1558	1549	3.72
23	B_1u	1415	1407	29.36
24	B_1u	1258	1251	9.52
25	B_1u	1193	1186	8.01
26	B_1u	1009	1003	0.04
27	B_1u	949	943	13.73
28	B_1u	630	626	3.42
29	B_2g	914	909	0.00
30	B_2g	739	735	0.00
31	B_2g	411	408	0.00
32	B_2g	308	306	0.00
33	B_2u	3133	3116	44.24
34	B_2u	3108	3091	0.96
35	B_2u	1535	1526	0.78
36	B_2u	1453	1445	10.20
37	B_2u	1278	1271	0.60
38	B_2u	1120	1113	9.09
39	B_2u	1054	1048	0.81
40	B_2u	717	713	0.14
41	B_2u	199	198	0.91
42	B_3g	3132	3115	0.00
43	B_3g	3108	3091	0.00
44	B_3g	1584	1576	0.00
45	B_3g	1455	1447	0.00
46	B_3g	1319	1312	0.00
47	B_3g	1090	1084	0.00
48	B_3g	1009	1004	0.00
49	B_3g	616	613	0.00
50	B_3g	556	553	0.00
51	B_3u	909	904	8.46
52	B_3u	728	724	133.69
53	B_3u	375	373	3.13
54	B_3u	97	97	3.33

Unscaled Zero Point Vibrational Energy (zpe) 33820.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 33634.7 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 BLYP/3-21G

A	B	C
0.09210	0.02185	0.01766

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

Geometric Data calculated at BLYP/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.723	0.770
C2	0.723	-0.770
C3	-0.723	0.770
C4	-0.723	-0.770
C5	1.458	1.940
C6	0.701	3.158
C7	-0.701	3.158
C8	-1.458	1.940
C9	1.458	-1.940
C10	0.701	-3.158
C11	-0.701	-3.158
C12	-1.458	-1.940
H13	2.548	1.962
H14	1.234	4.110
H15	-1.234	4.110
H16	-2.548	1.962
H17	2.548	-1.962
H18	1.234	-4.110
H19	-1.234	-4.110
H20	-2.548	-1.962

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		1.5398	1.4467	2.1128	1.3812	2.3883	2.7805	2.4752	2.8073	3.9280	4.1781	3.4785	2.1795	3.3791	3.8715	3.4818	3.2851	4.9067	5.2580	4.2620
C2	1.5398		2.1128	1.4467	2.8073	3.9280	4.1781	3.4785	1.3812	2.3883	2.7805	2.4752	3.2851	4.9067	5.2580	4.2620	2.1795	3.3791	3.8715	3.4818
C3	1.4467	2.1128		1.5398	2.4752	2.7805	2.3883	1.3812	3.4785	4.1781	3.9280	2.8073	3.4818	3.8715	3.3791	2.1795	4.2620	5.2580	4.9067	3.2851
C4	2.1128	1.4467	1.5398		3.4785	4.1781	3.9280	2.8073	2.4752	2.7805	2.3883	1.3812	4.2620	5.2580	4.9067	3.2851	3.4818	3.8715	3.3791	2.1795
C5	1.3812	2.8073	2.4752	3.4785		1.4348	2.4789	2.9162	3.8790	5.1536	5.5358	4.8529	1.0902	2.1822	3.4581	4.0062	4.0507	6.0538	6.6216	5.5919
C6	2.3883	3.9280	2.7805	4.1781	1.4348		1.4012	2.4789	5.1536	6.3161	6.4697	5.5358	2.2009	1.0913	2.1561	3.4619	5.4430	7.2878	7.5213	6.0636
C7	2.7805	4.1781	2.3883	3.9280	2.4789	1.4012		1.4348	5.5358	6.4697	6.3161	5.1536	3.4619	2.1561	1.0913	2.2009	6.0636	7.5213	7.2878	5.4430
C8	2.4752	3.4785	1.3812	2.8073	2.9162	2.4789	1.4348		4.8529	5.5358	5.1536	3.8790	4.0062	3.4581	2.1822	1.0902	5.5919	6.6216	6.0538	4.0507
C9	2.8073	1.3812	3.4785	2.4752	3.8790	5.1536	5.5358	4.8529		1.4348	2.4789	2.9162	4.0507	6.0538	6.6216	5.5919	1.0902	2.1822	3.4581	4.0062
C10	3.9280	2.3883	4.1781	2.7805	5.1536	6.3161	6.4697	5.5358	1.4348		1.4012	2.4789	5.4430	7.2878	7.5213	6.0636	2.2009	1.0913	2.1561	3.4619
C11	4.1781	2.7805	3.9280	2.3883	5.5358	6.4697	6.3161	5.1536	2.4789	1.4012		1.4348	6.0636	7.5213	7.2878	5.4430	3.4619	2.1561	1.0913	2.2009
C12	3.4785	2.4752	2.8073	1.3812	4.8529	5.5358	5.1536	3.8790	2.9162	2.4789	1.4348		5.5919	6.6216	6.0538	4.0507	4.0062	3.4581	2.1822	1.0902
H13	2.1795	3.2851	3.4818	4.2620	1.0902	2.2009	3.4619	4.0062	4.0507	5.4430	6.0636	5.5919		2.5184	4.3496	5.0961	3.9236	6.2126	7.1535	6.4316
H14	3.3791	4.9067	3.8715	5.2580	2.1822	1.0913	2.1561	3.4581	6.0538	7.2878	7.5213	6.6216	2.5184		2.4678	4.3496	6.2126	8.2204	8.5828	7.1535
H15	3.8715	5.2580	3.3791	4.9067	3.4581	2.1561	1.0913	2.1822	6.6216	7.5213	7.2878	6.0538	4.3496	2.4678		2.5184	7.1535	8.5828	8.2204	6.2126
H16	3.4818	4.2620	2.1795	3.2851	4.0062	3.4619	2.2009	1.0902	5.5919	6.0636	5.4430	4.0507	5.0961	4.3496	2.5184		6.4316	7.1535	6.2126	3.9236
H17	3.2851	2.1795	4.2620	3.4818	4.0507	5.4430	6.0636	5.5919	1.0902	2.2009	3.4619	4.0062	3.9236	6.2126	7.1535	6.4316		2.5184	4.3496	5.0961
H18	4.9067	3.3791	5.2580	3.8715	6.0538	7.2878	7.5213	6.6216	2.1822	1.0913	2.1561	3.4581	6.2126	8.2204	8.5828	7.1535	2.5184		2.4678	4.3496
H19	5.2580	3.8715	4.9067	3.3791	6.6216	7.5213	7.2878	6.0538	3.4581	2.1561	1.0913	2.1822	7.1535	8.5828	8.2204	6.2126	4.3496	2.4678		2.5184
H20	4.2620	3.4818	3.2851	2.1795	5.5919	6.0636	5.4430	4.0507	4.0062	3.4619	2.2009	1.0902	6.4316	7.1535	6.2126	3.9236	5.0961	4.3496	2.5184

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	147.863
C1	C3	C4	90.000	C1	C3	C8	122.137
C1	C5	C6	115.996	C1	C5	H13	123.308
C2	C1	C3	90.000	C2	C1	C5	147.863
C2	C4	C3	90.000	C2	C4	C12	122.137
C2	C9	C10	115.996	C2	C9	H17	123.308
C3	C1	C5	122.137	C3	C4	C12	147.863
C3	C8	C7	115.996	C3	C8	H16	123.308
C4	C2	C9	122.137	C4	C3	C8	147.863
C4	C12	C11	115.996	C4	C12	H20	123.308
C5	C6	C7	121.867	C5	C6	H14	118.879
C6	C5	H13	120.695	C6	C7	C8	121.867
C6	C7	H15	119.254	C7	C6	H14	119.254
C7	C8	H16	120.695	C8	C7	H15	118.879
C9	C10	C11	121.867	C9	C10	H18	118.879
C10	C9	H17	120.695	C10	C11	C12	121.867
C10	C11	H19	119.254	C11	C10	H18	119.254
C11	C12	H20	120.695	C12	C11	H19	118.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.078
2	C	0.078
3	C	0.078
4	C	0.078
5	C	-0.256
6	C	-0.153
7	C	-0.153
8	C	-0.256
9	C	-0.256
10	C	-0.153
11	C	-0.153
12	C	-0.256
13	H	0.164
14	H	0.167
15	H	0.167
16	H	0.164
17	H	0.164
18	H	0.167
19	H	0.167
20	H	0.164

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	-75.766	0.000	0.000
y	0.000	-60.080	0.000
z	0.000	0.000	-58.357

Traceless
	x	y	z
x	-16.547	0.000	0.000
y	0.000	6.981	0.000
z	0.000	0.000	9.566

Polar
3z²-r²	19.131
x²-y²	-15.685
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	4.307	0.000	0.000
y	0.000	18.208	0.000
z	0.000	0.000	30.805

<r²> (average value of r²) Å²

<r²>	574.693
(<r²>)^1/2	23.973

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)