CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-461.749952
Energy at 298.15K	-461.757894
HF Energy	-461.749952
Nuclear repulsion energy	588.917771

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3104	0.00
2	A_g	3221	3084	0.00
3	A_g	1752	1677	0.00
4	A_g	1543	1478	0.00
5	A_g	1460	1398	0.00
6	A_g	1231	1179	0.00
7	A_g	1152	1103	0.00
8	A_g	1035	991	0.00
9	A_g	793	759	0.00
10	A_g	405	388	0.00
11	A_u	1015	972	0.00
12	A_u	926	886	0.00
13	A_u	810	775	0.00
14	A_u	596	570	0.00
15	A_u	153	146	0.00
16	B_1g	1013	971	0.00
17	B_1g	911	872	0.00
18	B_1g	732	701	0.00
19	B_1g	467	447	0.00
20	B_1u	3239	3102	44.52
21	B_1u	3220	3084	28.46
22	B_1u	1661	1590	0.57
23	B_1u	1484	1422	40.73
24	B_1u	1351	1293	22.07
25	B_1u	1223	1172	4.94
26	B_1u	1065	1020	0.23
27	B_1u	1009	966	15.40
28	B_1u	643	615	4.05
29	B_2g	968	927	0.00
30	B_2g	784	751	0.00
31	B_2g	448	429	0.00
32	B_2g	328	314	0.00
33	B_2u	3234	3097	55.25
34	B_2u	3205	3070	1.20
35	B_2u	1662	1592	1.39
36	B_2u	1505	1442	8.94
37	B_2u	1324	1268	1.90
38	B_2u	1176	1126	10.14
39	B_2u	1096	1049	0.67
40	B_2u	748	717	0.46
41	B_2u	216	206	0.93
42	B_3g	3233	3096	0.00
43	B_3g	3205	3069	0.00
44	B_3g	1679	1608	0.00
45	B_3g	1508	1444	0.00
46	B_3g	1344	1288	0.00
47	B_3g	1139	1091	0.00
48	B_3g	1028	985	0.00
49	B_3g	631	605	0.00
50	B_3g	573	549	0.00
51	B_3u	961	920	9.11
52	B_3u	770	737	157.15
53	B_3u	391	375	3.17
54	B_3u	108	104	3.06

Unscaled Zero Point Vibrational Energy (zpe) 35305.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33812.2 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 B3PW91/6-31G

A	B	C
0.09353	0.02232	0.01802

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

Geometric Data calculated at B3PW91/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.715	0.757
C2	0.715	-0.757
C3	-0.715	0.757
C4	-0.715	-0.757
C5	1.447	1.918
C6	0.696	3.126
C7	-0.696	3.126
C8	-1.447	1.918
C9	1.447	-1.918
C10	0.696	-3.126
C11	-0.696	-3.126
C12	-1.447	-1.918
H13	2.532	1.941
H14	1.225	4.074
H15	-1.225	4.074
H16	-2.532	1.941
H17	2.532	-1.941
H18	1.225	-4.074
H19	-1.225	-4.074
H20	-2.532	-1.941

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		1.5134	1.4295	2.0818	1.3734	2.3693	2.7575	2.4544	2.7736	3.8827	4.1310	3.4396	2.1689	3.3565	3.8430	3.4558	3.2525	4.8578	5.2058	4.2210
C2	1.5134		2.0818	1.4295	2.7736	3.8827	4.1310	3.4396	1.3734	2.3693	2.7575	2.4544	3.2525	4.8578	5.2058	4.2210	2.1689	3.3565	3.8430	3.4558
C3	1.4295	2.0818		1.5134	2.4544	2.7575	2.3693	1.3734	3.4396	4.1310	3.8827	2.7736	3.4558	3.8430	3.3565	2.1689	4.2210	5.2058	4.8578	3.2525
C4	2.0818	1.4295	1.5134		3.4396	4.1310	3.8827	2.7736	2.4544	2.7575	2.3693	1.3734	4.2210	5.2058	4.8578	3.2525	3.4558	3.8430	3.3565	2.1689
C5	1.3734	2.7736	2.4544	3.4396		1.4222	2.4603	2.8948	3.8367	5.0999	5.4808	4.8063	1.0847	2.1672	3.4337	3.9794	4.0086	5.9966	6.5615	5.5433
C6	2.3693	3.8827	2.7575	4.1310	1.4222		1.3923	2.4603	5.0999	6.2519	6.4050	5.4808	2.1851	1.0858	2.1426	3.4387	5.3890	7.2195	7.4520	6.0077
C7	2.7575	4.1310	2.3693	3.8827	2.4603	1.3923		1.4222	5.4808	6.4050	6.2519	5.0999	3.4387	2.1426	1.0858	2.1851	6.0077	7.4520	7.2195	5.3890
C8	2.4544	3.4396	1.3734	2.7736	2.8948	2.4603	1.4222		4.8063	5.4808	5.0999	3.8367	3.9794	3.4337	2.1672	1.0847	5.5433	6.5615	5.9966	4.0086
C9	2.7736	1.3734	3.4396	2.4544	3.8367	5.0999	5.4808	4.8063		1.4222	2.4603	2.8948	4.0086	5.9966	6.5615	5.5433	1.0847	2.1672	3.4337	3.9794
C10	3.8827	2.3693	4.1310	2.7575	5.0999	6.2519	6.4050	5.4808	1.4222		1.3923	2.4603	5.3890	7.2195	7.4520	6.0077	2.1851	1.0858	2.1426	3.4387
C11	4.1310	2.7575	3.8827	2.3693	5.4808	6.4050	6.2519	5.0999	2.4603	1.3923		1.4222	6.0077	7.4520	7.2195	5.3890	3.4387	2.1426	1.0858	2.1851
C12	3.4396	2.4544	2.7736	1.3734	4.8063	5.4808	5.0999	3.8367	2.8948	2.4603	1.4222		5.5433	6.5615	5.9966	4.0086	3.9794	3.4337	2.1672	1.0847
H13	2.1689	3.2525	3.4558	4.2210	1.0847	2.1851	3.4387	3.9794	4.0086	5.3890	6.0077	5.5433		2.5017	4.3205	5.0638	3.8816	6.1552	7.0919	6.3803
H14	3.3565	4.8578	3.8430	5.2058	2.1672	1.0858	2.1426	3.4337	5.9966	7.2195	7.4520	6.5615	2.5017		2.4504	4.3205	6.1552	8.1483	8.5088	7.0919
H15	3.8430	5.2058	3.3565	4.8578	3.4337	2.1426	1.0858	2.1672	6.5615	7.4520	7.2195	5.9966	4.3205	2.4504		2.5017	7.0919	8.5088	8.1483	6.1552
H16	3.4558	4.2210	2.1689	3.2525	3.9794	3.4387	2.1851	1.0847	5.5433	6.0077	5.3890	4.0086	5.0638	4.3205	2.5017		6.3803	7.0919	6.1552	3.8816
H17	3.2525	2.1689	4.2210	3.4558	4.0086	5.3890	6.0077	5.5433	1.0847	2.1851	3.4387	3.9794	3.8816	6.1552	7.0919	6.3803		2.5017	4.3205	5.0638
H18	4.8578	3.3565	5.2058	3.8430	5.9966	7.2195	7.4520	6.5615	2.1672	1.0858	2.1426	3.4337	6.1552	8.1483	8.5088	7.0919	2.5017		2.4504	4.3205
H19	5.2058	3.8430	4.8578	3.3565	6.5615	7.4520	7.2195	5.9966	3.4337	2.1426	1.0858	2.1672	7.0919	8.5088	8.1483	6.1552	4.3205	2.4504		2.5017
H20	4.2210	3.4558	3.2525	2.1689	5.5433	6.0077	5.3890	4.0086	3.9794	3.4387	2.1851	1.0847	6.3803	7.0919	6.1552	3.8816	5.0638	4.3205	2.5017

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	147.759
C1	C3	C4	90.000	C1	C3	C8	122.241
C1	C5	C6	115.873	C1	C5	H13	123.427
C2	C1	C3	90.000	C2	C1	C5	147.759
C2	C4	C3	90.000	C2	C4	C12	122.241
C2	C9	C10	115.873	C2	C9	H17	123.427
C3	C1	C5	122.241	C3	C4	C12	147.759
C3	C8	C7	115.873	C3	C8	H16	123.427
C4	C2	C9	122.241	C4	C3	C8	147.759
C4	C12	C11	115.873	C4	C12	H20	123.427
C5	C6	C7	121.886	C5	C6	H14	118.953
C6	C5	H13	120.701	C6	C7	C8	121.886
C6	C7	H15	119.160	C7	C6	H14	119.160
C7	C8	H16	120.701	C8	C7	H15	118.953
C9	C10	C11	121.886	C9	C10	H18	118.953
C10	C9	H17	120.701	C10	C11	C12	121.886
C10	C11	H19	119.160	C11	C10	H18	119.160
C11	C12	H20	120.701	C12	C11	H19	118.953

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.028
2	C	-0.028
3	C	-0.028
4	C	-0.028
5	C	-0.131
6	C	-0.177
7	C	-0.177
8	C	-0.131
9	C	-0.131
10	C	-0.177
11	C	-0.177
12	C	-0.131
13	H	0.176
14	H	0.160
15	H	0.160
16	H	0.176
17	H	0.176
18	H	0.160
19	H	0.160
20	H	0.176

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	-74.027	0.000	0.000
y	0.000	-59.395	0.000
z	0.000	0.000	-58.364

Traceless
	x	y	z
x	-15.147	0.000	0.000
y	0.000	6.801	0.000
z	0.000	0.000	8.346

Polar
3z²-r²	16.692
x²-y²	-14.632
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	5.255	0.000	0.000
y	0.000	18.392	0.000
z	0.000	0.000	30.045

<r²> (average value of r²) Å²

<r²>	563.786
(<r²>)^1/2	23.744

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)