CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-461.881062
Energy at 298.15K	-461.888820
HF Energy	-461.881062
Nuclear repulsion energy	590.392797

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3092	0.00
2	A_g	3206	3078	0.00
3	A_g	1728	1659	0.00
4	A_g	1531	1470	0.00
5	A_g	1440	1383	0.00
6	A_g	1194	1146	0.00
7	A_g	1154	1108	0.00
8	A_g	1022	982	0.00
9	A_g	783	752	0.00
10	A_g	402	386	0.00
11	A_u	982	943	0.00
12	A_u	897	861	0.00
13	A_u	796	764	0.00
14	A_u	584	561	0.00
15	A_u	147	141	0.00
16	B_1g	983	943	0.00
17	B_1g	884	849	0.00
18	B_1g	715	687	0.00
19	B_1g	461	443	0.00
20	B_1u	3220	3091	34.73
21	B_1u	3205	3077	15.20
22	B_1u	1651	1585	0.00
23	B_1u	1469	1410	33.71
24	B_1u	1334	1281	29.56
25	B_1u	1184	1137	7.00
26	B_1u	1054	1012	0.13
27	B_1u	1002	962	24.89
28	B_1u	623	598	4.08
29	B_2g	940	902	0.00
30	B_2g	758	728	0.00
31	B_2g	438	421	0.00
32	B_2g	321	308	0.00
33	B_2u	3215	3087	43.63
34	B_2u	3193	3066	0.36
35	B_2u	1649	1584	1.80
36	B_2u	1483	1424	4.48
37	B_2u	1296	1244	4.41
38	B_2u	1153	1107	13.76
39	B_2u	1074	1031	0.42
40	B_2u	735	706	0.48
41	B_2u	216	207	0.87
42	B_3g	3214	3086	0.00
43	B_3g	3193	3065	0.00
44	B_3g	1658	1592	0.00
45	B_3g	1484	1425	0.00
46	B_3g	1308	1256	0.00
47	B_3g	1117	1072	0.00
48	B_3g	996	956	0.00
49	B_3g	611	586	0.00
50	B_3g	566	543	0.00
51	B_3u	934	897	8.47
52	B_3u	747	717	162.62
53	B_3u	376	361	2.87
54	B_3u	106	101	3.19

Unscaled Zero Point Vibrational Energy (zpe) 34823.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33434.3 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 B3PW91/6-31+G**

A	B	C
0.09389	0.02246	0.01812

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.752
C2	0.711	-0.752
C3	-0.711	0.752
C4	-0.711	-0.752
C5	1.445	1.912
C6	0.695	3.116
C7	-0.695	3.116
C8	-1.445	1.912
C9	1.445	-1.912
C10	0.695	-3.116
C11	-0.695	-3.116
C12	-1.445	-1.912
H13	2.531	1.932
H14	1.222	4.066
H15	-1.222	4.066
H16	-2.531	1.932
H17	2.531	-1.932
H18	1.222	-4.066
H19	-1.222	-4.066
H20	-2.531	-1.932

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		1.5048	1.4213	2.0699	1.3730	2.3640	2.7503	2.4482	2.7641	3.8687	4.1162	3.4276	2.1695	3.3533	3.8366	3.4499	3.2438	4.8459	5.1921	4.2092
C2	1.5048		2.0699	1.4213	2.7641	3.8687	4.1162	3.4276	1.3730	2.3640	2.7503	2.4482	3.2438	4.8459	5.1921	4.2092	2.1695	3.3533	3.8366	3.4499
C3	1.4213	2.0699		1.5048	2.4482	2.7503	2.3640	1.3730	3.4276	4.1162	3.8687	2.7641	3.4499	3.8366	3.3533	2.1695	4.2092	5.1921	4.8459	3.2438
C4	2.0699	1.4213	1.5048		3.4276	4.1162	3.8687	2.7641	2.4482	2.7503	2.3640	1.3730	4.2092	5.1921	4.8459	3.2438	3.4499	3.8366	3.3533	2.1695
C5	1.3730	2.7641	2.4482	3.4276		1.4187	2.4558	2.8907	3.8245	5.0842	5.4651	4.7941	1.0860	2.1657	3.4289	3.9766	3.9951	5.9829	6.5469	5.5312
C6	2.3640	3.8687	2.7503	4.1162	1.4187		1.3901	2.4558	5.0842	6.2326	6.3857	5.4651	2.1848	1.0867	2.1399	3.4366	5.3722	7.2021	7.4343	5.9915
C7	2.7503	4.1162	2.3640	3.8687	2.4558	1.3901		1.4187	5.4651	6.3857	6.2326	5.0842	3.4366	2.1399	1.0867	2.1848	5.9915	7.4343	7.2021	5.3722
C8	2.4482	3.4276	1.3730	2.7641	2.8907	2.4558	1.4187		4.7941	5.4651	5.0842	3.8245	3.9766	3.4289	2.1657	1.0860	5.5312	6.5469	5.9829	3.9951
C9	2.7641	1.3730	3.4276	2.4482	3.8245	5.0842	5.4651	4.7941		1.4187	2.4558	2.8907	3.9951	5.9829	6.5469	5.5312	1.0860	2.1657	3.4289	3.9766
C10	3.8687	2.3640	4.1162	2.7503	5.0842	6.2326	6.3857	5.4651	1.4187		1.3901	2.4558	5.3722	7.2021	7.4343	5.9915	2.1848	1.0867	2.1399	3.4366
C11	4.1162	2.7503	3.8687	2.3640	5.4651	6.3857	6.2326	5.0842	2.4558	1.3901		1.4187	5.9915	7.4343	7.2021	5.3722	3.4366	2.1399	1.0867	2.1848
C12	3.4276	2.4482	2.7641	1.3730	4.7941	5.4651	5.0842	3.8245	2.8907	2.4558	1.4187		5.5312	6.5469	5.9829	3.9951	3.9766	3.4289	2.1657	1.0860
H13	2.1695	3.2438	3.4499	4.2092	1.0860	2.1848	3.4366	3.9766	3.9951	5.3722	5.9915	5.5312		2.5034	4.3178	5.0624	3.8648	6.1399	7.0764	6.3690
H14	3.3533	4.8459	3.8366	5.1921	2.1657	1.0867	2.1399	3.4289	5.9829	7.2021	7.4343	6.5469	2.5034		2.4448	4.3178	6.1399	8.1329	8.4924	7.0764
H15	3.8366	5.1921	3.3533	4.8459	3.4289	2.1399	1.0867	2.1657	6.5469	7.4343	7.2021	5.9829	4.3178	2.4448		2.5034	7.0764	8.4924	8.1329	6.1399
H16	3.4499	4.2092	2.1695	3.2438	3.9766	3.4366	2.1848	1.0860	5.5312	5.9915	5.3722	3.9951	5.0624	4.3178	2.5034		6.3690	7.0764	6.1399	3.8648
H17	3.2438	2.1695	4.2092	3.4499	3.9951	5.3722	5.9915	5.5312	1.0860	2.1848	3.4366	3.9766	3.8648	6.1399	7.0764	6.3690		2.5034	4.3178	5.0624
H18	4.8459	3.3533	5.1921	3.8366	5.9829	7.2021	7.4343	6.5469	2.1657	1.0867	2.1399	3.4289	6.1399	8.1329	8.4924	7.0764	2.5034		2.4448	4.3178
H19	5.1921	3.8366	4.8459	3.3533	6.5469	7.4343	7.2021	5.9829	3.4289	2.1399	1.0867	2.1657	7.0764	8.4924	8.1329	6.1399	4.3178	2.4448		2.5034
H20	4.2092	3.4499	3.2438	2.1695	5.5312	5.9915	5.3722	3.9951	3.9766	3.4366	2.1848	1.0860	6.3690	7.0764	6.1399	3.8648	5.0624	4.3178	2.5034

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	147.648
C1	C3	C4	90.000	C1	C3	C8	122.352
C1	C5	C6	115.719	C1	C5	H13	123.413
C2	C1	C3	90.000	C2	C1	C5	147.648
C2	C4	C3	90.000	C2	C4	C12	122.352
C2	C9	C10	115.719	C2	C9	H17	123.413
C3	C1	C5	122.352	C3	C4	C12	147.648
C3	C8	C7	115.719	C3	C8	H16	123.413
C4	C2	C9	122.352	C4	C3	C8	147.648
C4	C12	C11	115.719	C4	C12	H20	123.413
C5	C6	C7	121.930	C5	C6	H14	119.038
C6	C5	H13	120.868	C6	C7	C8	121.930
C6	C7	H15	119.032	C7	C6	H14	119.032
C7	C8	H16	120.868	C8	C7	H15	119.038
C9	C10	C11	121.930	C9	C10	H18	119.038
C10	C9	H17	120.868	C10	C11	C12	121.930
C10	C11	H19	119.032	C11	C10	H18	119.032
C11	C12	H20	120.868	C12	C11	H19	119.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	C	-0.040
3	C	-0.040
4	C	-0.040
5	C	-0.146
6	C	-0.128
7	C	-0.128
8	C	-0.146
9	C	-0.146
10	C	-0.128
11	C	-0.128
12	C	-0.146
13	H	0.162
14	H	0.152
15	H	0.152
16	H	0.162
17	H	0.162
18	H	0.152
19	H	0.152
20	H	0.162

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	-75.278	0.000	0.000
y	0.000	-60.095	0.000
z	0.000	0.000	-60.074

Traceless
	x	y	z
x	-15.193	0.000	0.000
y	0.000	7.581	0.000
z	0.000	0.000	7.613

Polar
3z²-r²	15.225
x²-y²	-15.183
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	10.178	0.000	0.000
y	0.000	20.280	0.000
z	0.000	0.000	32.900

<r²> (average value of r²) Å²

<r²>	561.647
(<r²>)^1/2	23.699

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)