CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-459.266887
Energy at 298.15K	-459.274807
HF Energy	-459.266887
Nuclear repulsion energy	590.642721

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3259	3118	0.00
2	A_g	3241	3100	0.00
3	A_g	1733	1658	0.00
4	A_g	1513	1447	0.00
5	A_g	1454	1391	0.00
6	A_g	1240	1186	0.00
7	A_g	1117	1069	0.00
8	A_g	1024	980	0.00
9	A_g	788	754	0.00
10	A_g	400	382	0.00
11	A_u	1030	986	0.00
12	A_u	928	887	0.00
13	A_u	809	774	0.00
14	A_u	601	575	0.00
15	A_u	152	145	0.00
16	B_1g	1029	985	0.00
17	B_1g	914	874	0.00
18	B_1g	750	717	0.00
19	B_1g	466	446	0.00
20	B_1u	3258	3117	19.59
21	B_1u	3240	3100	16.90
22	B_1u	1647	1576	1.66
23	B_1u	1475	1411	42.66
24	B_1u	1314	1257	14.33
25	B_1u	1229	1176	8.12
26	B_1u	1056	1010	0.13
27	B_1u	997	954	15.42
28	B_1u	646	618	3.99
29	B_2g	976	934	0.00
30	B_2g	782	748	0.00
31	B_2g	428	409	0.00
32	B_2g	324	310	0.00
33	B_2u	3253	3113	22.74
34	B_2u	3226	3086	0.84
35	B_2u	1641	1570	0.95
36	B_2u	1505	1440	14.00
37	B_2u	1324	1267	1.12
38	B_2u	1168	1117	9.57
39	B_2u	1095	1048	0.84
40	B_2u	743	711	0.38
41	B_2u	204	195	1.09
42	B_3g	3253	3112	0.00
43	B_3g	3226	3086	0.00
44	B_3g	1675	1602	0.00
45	B_3g	1508	1443	0.00
46	B_3g	1356	1297	0.00
47	B_3g	1134	1085	0.00
48	B_3g	1040	995	0.00
49	B_3g	633	605	0.00
50	B_3g	573	548	0.00
51	B_3u	969	927	9.34
52	B_3u	769	736	174.74
53	B_3u	388	371	5.02
54	B_3u	105	101	4.51

Unscaled Zero Point Vibrational Energy (zpe) 35302.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33773.7 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 B1B95/3-21G

A	B	C
0.09421	0.02242	0.01811

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

Geometric Data calculated at B1B95/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.761
C2	0.713	-0.761
C3	-0.713	0.761
C4	-0.713	-0.761
C5	1.442	1.914
C6	0.692	3.118
C7	-0.692	3.118
C8	-1.442	1.914
C9	1.442	-1.914
C10	0.692	-3.118
C11	-0.692	-3.118
C12	-1.442	-1.914
H13	2.523	1.935
H14	1.219	4.063
H15	-1.219	4.063
H16	-2.523	1.935
H17	2.523	-1.935
H18	1.219	-4.063
H19	-1.219	-4.063
H20	-2.523	-1.935

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		1.5211	1.4270	2.0857	1.3648	2.3571	2.7443	2.4453	2.7725	3.8782	4.1250	3.4356	2.1569	3.3406	3.8260	3.4428	3.2462	4.8497	5.1960	4.2117
C2	1.5211		2.0857	1.4270	2.7725	3.8782	4.1250	3.4356	1.3648	2.3571	2.7443	2.4453	3.2462	4.8497	5.1960	4.2117	2.1569	3.3406	3.8260	3.4428
C3	1.4270	2.0857		1.5211	2.4453	2.7443	2.3571	1.3648	3.4356	4.1250	3.8782	2.7725	3.4428	3.8260	3.3406	2.1569	4.2117	5.1960	4.8497	3.2462
C4	2.0857	1.4270	1.5211		3.4356	4.1250	3.8782	2.7725	2.4453	2.7443	2.3571	1.3648	4.2117	5.1960	4.8497	3.2462	3.4428	3.8260	3.3406	2.1569
C5	1.3648	2.7725	2.4453	3.4356		1.4179	2.4503	2.8848	3.8288	5.0877	5.4660	4.7940	1.0807	2.1599	3.4201	3.9654	3.9978	5.9814	6.5428	5.5262
C6	2.3571	3.8782	2.7443	4.1250	1.4179		1.3842	2.4503	5.0877	6.2352	6.3870	5.4660	2.1797	1.0820	2.1319	3.4257	5.3737	7.1996	7.4303	5.9885
C7	2.7443	4.1250	2.3571	3.8782	2.4503	1.3842		1.4179	5.4660	6.3870	6.2352	5.0877	3.4257	2.1319	1.0820	2.1797	5.9885	7.4303	7.1996	5.3737
C8	2.4453	3.4356	1.3648	2.7725	2.8848	2.4503	1.4179		4.7940	5.4660	5.0877	3.8288	3.9654	3.4201	2.1599	1.0807	5.5262	6.5428	5.9814	3.9978
C9	2.7725	1.3648	3.4356	2.4453	3.8288	5.0877	5.4660	4.7940		1.4179	2.4503	2.8848	3.9978	5.9814	6.5428	5.5262	1.0807	2.1599	3.4201	3.9654
C10	3.8782	2.3571	4.1250	2.7443	5.0877	6.2352	6.3870	5.4660	1.4179		1.3842	2.4503	5.3737	7.1996	7.4303	5.9885	2.1797	1.0820	2.1319	3.4257
C11	4.1250	2.7443	3.8782	2.3571	5.4660	6.3870	6.2352	5.0877	2.4503	1.3842		1.4179	5.9885	7.4303	7.1996	5.3737	3.4257	2.1319	1.0820	2.1797
C12	3.4356	2.4453	2.7725	1.3648	4.7940	5.4660	5.0877	3.8288	2.8848	2.4503	1.4179		5.5262	6.5428	5.9814	3.9978	3.9654	3.4201	2.1599	1.0807
H13	2.1569	3.2462	3.4428	4.2117	1.0807	2.1797	3.4257	3.9654	3.9978	5.3737	5.9885	5.5262		2.4959	4.3045	5.0458	3.8693	6.1375	7.0689	6.3586
H14	3.3406	4.8497	3.8260	5.1960	2.1599	1.0820	2.1319	3.4201	5.9814	7.1996	7.4303	6.5428	2.4959		2.4376	4.3045	6.1375	8.1255	8.4833	7.0689
H15	3.8260	5.1960	3.3406	4.8497	3.4201	2.1319	1.0820	2.1599	6.5428	7.4303	7.1996	5.9814	4.3045	2.4376		2.4959	7.0689	8.4833	8.1255	6.1375
H16	3.4428	4.2117	2.1569	3.2462	3.9654	3.4257	2.1797	1.0807	5.5262	5.9885	5.3737	3.9978	5.0458	4.3045	2.4959		6.3586	7.0689	6.1375	3.8693
H17	3.2462	2.1569	4.2117	3.4428	3.9978	5.3737	5.9885	5.5262	1.0807	2.1797	3.4257	3.9654	3.8693	6.1375	7.0689	6.3586		2.4959	4.3045	5.0458
H18	4.8497	3.3406	5.1960	3.8260	5.9814	7.1996	7.4303	6.5428	2.1599	1.0820	2.1319	3.4201	6.1375	8.1255	8.4833	7.0689	2.4959		2.4376	4.3045
H19	5.1960	3.8260	4.8497	3.3406	6.5428	7.4303	7.1996	5.9814	3.4201	2.1319	1.0820	2.1599	7.0689	8.4833	8.1255	6.1375	4.3045	2.4376		2.4959
H20	4.2117	3.4428	3.2462	2.1569	5.5262	5.9885	5.3737	3.9978	3.9654	3.4257	2.1797	1.0807	6.3586	7.0689	6.1375	3.8693	5.0458	4.3045	2.4959

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	147.718
C1	C3	C4	90.000	C1	C3	C8	122.282
C1	C5	C6	115.771	C1	C5	H13	123.354
C2	C1	C3	90.000	C2	C1	C5	147.718
C2	C4	C3	90.000	C2	C4	C12	122.282
C2	C9	C10	115.771	C2	C9	H17	123.354
C3	C1	C5	122.282	C3	C4	C12	147.718
C3	C8	C7	115.771	C3	C8	H16	123.354
C4	C2	C9	122.282	C4	C3	C8	147.718
C4	C12	C11	115.771	C4	C12	H20	123.354
C5	C6	C7	121.948	C5	C6	H14	118.924
C6	C5	H13	120.875	C6	C7	C8	121.948
C6	C7	H15	119.129	C7	C6	H14	119.129
C7	C8	H16	120.875	C8	C7	H15	118.924
C9	C10	C11	121.948	C9	C10	H18	118.924
C10	C9	H17	120.875	C10	C11	C12	121.948
C10	C11	H19	119.129	C11	C10	H18	119.129
C11	C12	H20	120.875	C12	C11	H19	118.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.030
2	C	0.030
3	C	0.030
4	C	0.030
5	C	-0.257
6	C	-0.208
7	C	-0.208
8	C	-0.257
9	C	-0.257
10	C	-0.208
11	C	-0.208
12	C	-0.257
13	H	0.218
14	H	0.218
15	H	0.218
16	H	0.218
17	H	0.218
18	H	0.218
19	H	0.218
20	H	0.218

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	-76.325	0.000	0.000
y	0.000	-58.728	0.000
z	0.000	0.000	-56.915

Traceless
	x	y	z
x	-18.504	0.000	0.000
y	0.000	7.892	0.000
z	0.000	0.000	10.612

Polar
3z²-r²	21.223
x²-y²	-17.598
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	4.223	0.000	0.000
y	0.000	17.568	0.000
z	0.000	0.000	28.524

<r²> (average value of r²) Å²

<r²>	561.122
(<r²>)^1/2	23.688

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)