CCCBDB calculation results Page

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

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-456.260157
Energy at 298.15K	-456.267381
HF Energy	-456.260157
Nuclear repulsion energy	584.896404

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3496	3094	0.00
2	A_g	3482	3082	0.00
3	A_g	1851	1638	0.00
4	A_g	1602	1418	0.00
5	A_g	1528	1352	0.00
6	A_g	1258	1114	0.00
7	A_g	1199	1061	0.00
8	A_g	1072	949	0.00
9	A_g	814	720	0.00
10	A_g	416	368	0.00
11	A_u	1049	929	0.00
12	A_u	944	836	0.00
13	A_u	838	741	0.00
14	A_u	610	540	0.00
15	A_u	155	137	0.00
16	B_1g	1050	929	0.00
17	B_1g	935	828	0.00
18	B_1g	750	664	0.00
19	B_1g	471	417	0.00
20	B_1u	3496	3094	25.74
21	B_1u	3482	3082	0.61
22	B_1u	1759	1556	0.04
23	B_1u	1562	1383	56.79
24	B_1u	1341	1187	23.04
25	B_1u	1250	1106	12.47
26	B_1u	1115	986	0.78
27	B_1u	1050	929	1.59
28	B_1u	648	573	3.74
29	B_2g	994	880	0.00
30	B_2g	805	712	0.00
31	B_2g	442	391	0.00
32	B_2g	334	296	0.00
33	B_2u	3490	3088	29.59
34	B_2u	3469	3070	0.66
35	B_2u	1757	1555	0.05
36	B_2u	1586	1404	18.39
37	B_2u	1376	1217	1.28
38	B_2u	1212	1073	5.47
39	B_2u	1128	998	5.35
40	B_2u	770	682	0.02
41	B_2u	223	197	0.20
42	B_3g	3489	3088	0.00
43	B_3g	3468	3069	0.00
44	B_3g	1754	1553	0.00
45	B_3g	1585	1403	0.00
46	B_3g	1382	1223	0.00
47	B_3g	1178	1043	0.00
48	B_3g	1042	922	0.00
49	B_3g	635	562	0.00
50	B_3g	602	532	0.00
51	B_3u	989	875	4.49
52	B_3u	790	699	56.26
53	B_3u	392	347	1.06
54	B_3u	109	97	1.26

Unscaled Zero Point Vibrational Energy (zpe) 37110.7 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 32843.0 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 B3PW91/STO-3G

A	B	C
0.09224	0.02202	0.01778

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.719	0.764
C2	0.719	-0.764
C3	-0.719	0.764
C4	-0.719	-0.764
C5	1.458	1.932
C6	0.698	3.145
C7	-0.698	3.145
C8	-1.458	1.932
C9	1.458	-1.932
C10	0.698	-3.145
C11	-0.698	-3.145
C12	-1.458	-1.932
H13	2.555	1.957
H14	1.233	4.104
H15	-1.233	4.104
H16	-2.555	1.957
H17	2.555	-1.957
H18	1.233	-4.104
H19	-1.233	-4.104
H20	-2.555	-1.957

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		1.5275	1.4389	2.0985	1.3823	2.3816	2.7717	2.4712	2.7953	3.9091	4.1583	3.4655	2.1895	3.3797	3.8691	3.4852	3.2823	4.8950	5.2448	4.2575
C2	1.5275		2.0985	1.4389	2.7953	3.9091	4.1583	3.4655	1.3823	2.3816	2.7717	2.4712	3.2823	4.8950	5.2448	4.2575	2.1895	3.3797	3.8691	3.4852
C3	1.4389	2.0985		1.5275	2.4712	2.7717	2.3816	1.3823	3.4655	4.1583	3.9091	2.7953	3.4852	3.8691	3.3797	2.1895	4.2575	5.2448	4.8950	3.2823
C4	2.0985	1.4389	1.5275		3.4655	4.1583	3.9091	2.7953	2.4712	2.7717	2.3816	1.3823	4.2575	5.2448	4.8950	3.2823	3.4852	3.8691	3.3797	2.1895
C5	1.3823	2.7953	2.4712	3.4655		1.4314	2.4745	2.9163	3.8642	5.1339	5.5164	4.8412	1.0972	2.1838	3.4582	4.0133	4.0411	6.0406	6.6090	5.5887
C6	2.3816	3.9091	2.7717	4.1583	1.4314		1.3970	2.4745	5.1339	6.2905	6.4438	5.5164	2.2041	1.0977	2.1562	3.4637	5.4298	7.2692	7.5023	6.0516
C7	2.7717	4.1583	2.3816	3.9091	2.4745	1.3970		1.4314	5.5164	6.4438	6.2905	5.1339	3.4637	2.1562	1.0977	2.2041	6.0516	7.5023	7.2692	5.4298
C8	2.4712	3.4655	1.3823	2.7953	2.9163	2.4745	1.4314		4.8412	5.5164	5.1339	3.8642	4.0133	3.4582	2.1838	1.0972	5.5887	6.6090	6.0406	4.0411
C9	2.7953	1.3823	3.4655	2.4712	3.8642	5.1339	5.5164	4.8412		1.4314	2.4745	2.9163	4.0411	6.0406	6.6090	5.5887	1.0972	2.1838	3.4582	4.0133
C10	3.9091	2.3816	4.1583	2.7717	5.1339	6.2905	6.4438	5.5164	1.4314		1.3970	2.4745	5.4298	7.2692	7.5023	6.0516	2.2041	1.0977	2.1562	3.4637
C11	4.1583	2.7717	3.9091	2.3816	5.5164	6.4438	6.2905	5.1339	2.4745	1.3970		1.4314	6.0516	7.5023	7.2692	5.4298	3.4637	2.1562	1.0977	2.2041
C12	3.4655	2.4712	2.7953	1.3823	4.8412	5.5164	5.1339	3.8642	2.9163	2.4745	1.4314		5.5887	6.6090	6.0406	4.0411	4.0133	3.4582	2.1838	1.0972
H13	2.1895	3.2823	3.4852	4.2575	1.0972	2.2041	3.4637	4.0133	4.0411	5.4298	6.0516	5.5887		2.5215	4.3539	5.1101	3.9145	6.2040	7.1476	6.4371
H14	3.3797	4.8950	3.8691	5.2448	2.1838	1.0977	2.1562	3.4582	6.0406	7.2692	7.5023	6.6090	2.5215		2.4654	4.3539	6.2040	8.2085	8.5707	7.1476
H15	3.8691	5.2448	3.3797	4.8950	3.4582	2.1562	1.0977	2.1838	6.6090	7.5023	7.2692	6.0406	4.3539	2.4654		2.5215	7.1476	8.5707	8.2085	6.2040
H16	3.4852	4.2575	2.1895	3.2823	4.0133	3.4637	2.2041	1.0972	5.5887	6.0516	5.4298	4.0411	5.1101	4.3539	2.5215		6.4371	7.1476	6.2040	3.9145
H17	3.2823	2.1895	4.2575	3.4852	4.0411	5.4298	6.0516	5.5887	1.0972	2.2041	3.4637	4.0133	3.9145	6.2040	7.1476	6.4371		2.5215	4.3539	5.1101
H18	4.8950	3.3797	5.2448	3.8691	6.0406	7.2692	7.5023	6.6090	2.1838	1.0977	2.1562	3.4582	6.2040	8.2085	8.5707	7.1476	2.5215		2.4654	4.3539
H19	5.2448	3.8691	4.8950	3.3797	6.6090	7.5023	7.2692	6.0406	3.4582	2.1562	1.0977	2.1838	7.1476	8.5707	8.2085	6.2040	4.3539	2.4654		2.5215
H20	4.2575	3.4852	3.2823	2.1895	5.5887	6.0516	5.4298	4.0411	4.0133	3.4637	2.2041	1.0972	6.4371	7.1476	6.2040	3.9145	5.1101	4.3539	2.5215

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	147.696
C1	C3	C4	90.000	C1	C3	C8	122.304
C1	C5	C6	115.642	C1	C5	H13	123.616
C2	C1	C3	90.000	C2	C1	C5	147.696
C2	C4	C3	90.000	C2	C4	C12	122.304
C2	C9	C10	115.642	C2	C9	H17	123.616
C3	C1	C5	122.304	C3	C4	C12	147.696
C3	C8	C7	115.642	C3	C8	H16	123.616
C4	C2	C9	122.304	C4	C3	C8	147.696
C4	C12	C11	115.642	C4	C12	H20	123.616
C5	C6	C7	122.054	C5	C6	H14	118.825
C6	C5	H13	120.742	C6	C7	C8	122.054
C6	C7	H15	119.121	C7	C6	H14	119.121
C7	C8	H16	120.742	C8	C7	H15	118.825
C9	C10	C11	122.054	C9	C10	H18	118.825
C10	C9	H17	120.742	C10	C11	C12	122.054
C10	C11	H19	119.121	C11	C10	H18	119.121
C11	C12	H20	120.742	C12	C11	H19	118.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	C	-0.001
3	C	-0.001
4	C	-0.001
5	C	-0.093
6	C	-0.080
7	C	-0.080
8	C	-0.093
9	C	-0.093
10	C	-0.080
11	C	-0.080
12	C	-0.093
13	H	0.089
14	H	0.085
15	H	0.085
16	H	0.089
17	H	0.089
18	H	0.085
19	H	0.085
20	H	0.089

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	-66.812	0.000	0.000
y	0.000	-57.756	0.000
z	0.000	0.000	-56.547

Traceless
	x	y	z
x	-9.660	0.000	0.000
y	0.000	3.923	0.000
z	0.000	0.000	5.737

Polar
3z²-r²	11.473
x²-y²	-9.056
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	1.908	0.000	0.000
y	0.000	12.668	0.000
z	0.000	0.000	22.001

<r²> (average value of r²) Å²

<r²>	568.782
(<r²>)^1/2	23.849

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3PW91/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)