CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-461.966357
Energy at 298.15K	-461.974204
HF Energy	-461.966357
Nuclear repulsion energy	592.227755

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3085	0.00
2	A_g	3209	3069	0.00
3	A_g	1743	1667	0.00
4	A_g	1531	1464	0.00
5	A_g	1444	1381	0.00
6	A_g	1202	1149	0.00
7	A_g	1148	1098	0.00
8	A_g	1022	977	0.00
9	A_g	790	756	0.00
10	A_g	404	386	0.00
11	A_u	1000	956	0.00
12	A_u	905	866	0.00
13	A_u	812	777	0.00
14	A_u	595	569	0.00
15	A_u	146	139	0.00
16	B_1g	1000	957	0.00
17	B_1g	891	852	0.00
18	B_1g	731	700	0.00
19	B_1g	466	446	0.00
20	B_1u	3224	3084	36.72
21	B_1u	3208	3069	16.33
22	B_1u	1672	1599	0.04
23	B_1u	1473	1409	42.41
24	B_1u	1302	1246	30.59
25	B_1u	1188	1137	16.05
26	B_1u	1055	1009	0.01
27	B_1u	1000	956	29.28
28	B_1u	633	605	4.24
29	B_2g	950	908	0.00
30	B_2g	765	732	0.00
31	B_2g	424	405	0.00
32	B_2g	322	308	0.00
33	B_2u	3219	3079	44.69
34	B_2u	3196	3057	0.59
35	B_2u	1679	1606	1.83
36	B_2u	1496	1431	7.87
37	B_2u	1297	1240	4.15
38	B_2u	1156	1106	12.06
39	B_2u	1083	1036	0.45
40	B_2u	741	708	0.51
41	B_2u	212	203	0.82
42	B_3g	3218	3078	0.00
43	B_3g	3195	3056	0.00
44	B_3g	1681	1608	0.00
45	B_3g	1499	1433	0.00
46	B_3g	1312	1255	0.00
47	B_3g	1122	1073	0.00
48	B_3g	1008	964	0.00
49	B_3g	616	589	0.00
50	B_3g	571	546	0.00
51	B_3u	944	903	5.68
52	B_3u	752	719	148.50
53	B_3u	379	363	4.29
54	B_3u	104	99	3.76

Unscaled Zero Point Vibrational Energy (zpe) 34978.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 33456.7 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 wB97X-D/6-311G**

A	B	C
0.09469	0.02257	0.01822

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.754
C2	0.709	-0.754
C3	-0.709	0.754
C4	-0.709	-0.754
C5	1.440	1.906
C6	0.691	3.109
C7	-0.691	3.109
C8	-1.440	1.906
C9	1.440	-1.906
C10	0.691	-3.109
C11	-0.691	-3.109
C12	-1.440	-1.906
H13	2.524	1.927
H14	1.219	4.057
H15	-1.219	4.057
H16	-2.524	1.927
H17	2.524	-1.927
H18	1.219	-4.057
H19	-1.219	-4.057
H20	-2.524	-1.927

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		1.5078	1.4179	2.0698	1.3648	2.3555	2.7399	2.4387	2.7588	3.8633	4.1090	3.4198	2.1611	3.3418	3.8241	3.4391	3.2376	4.8374	5.1823	4.1999
C2	1.5078		2.0698	1.4179	2.7588	3.8633	4.1090	3.4198	1.3648	2.3555	2.7399	2.4387	3.2376	4.8374	5.1823	4.1999	2.1611	3.3418	3.8241	3.4391
C3	1.4179	2.0698		1.5078	2.4387	2.7399	2.3555	1.3648	3.4198	4.1090	3.8633	2.7588	3.4391	3.8241	3.3418	2.1611	4.1999	5.1823	4.8374	3.2376
C4	2.0698	1.4179	1.5078		3.4198	4.1090	3.8633	2.7588	2.4387	2.7399	2.3555	1.3648	4.1999	5.1823	4.8374	3.2376	3.4391	3.8241	3.3418	2.1611
C5	1.3648	2.7588	2.4387	3.4198		1.4176	2.4472	2.8806	3.8124	5.0712	5.4495	4.7783	1.0837	2.1618	3.4197	3.9641	3.9836	5.9668	6.5288	5.5144
C6	2.3555	3.8633	2.7399	4.1090	1.4176		1.3814	2.4472	5.0712	6.2187	6.3703	5.4495	2.1812	1.0844	2.1315	3.4249	5.3598	7.1853	7.4159	5.9749
C7	2.7399	4.1090	2.3555	3.8633	2.4472	1.3814		1.4176	5.4495	6.3703	6.2187	5.0712	3.4249	2.1315	1.0844	2.1812	5.9749	7.4159	7.1853	5.3598
C8	2.4387	3.4198	1.3648	2.7588	2.8806	2.4472	1.4176		4.7783	5.4495	5.0712	3.8124	3.9641	3.4197	2.1618	1.0837	5.5144	6.5288	5.9668	3.9836
C9	2.7588	1.3648	3.4198	2.4387	3.8124	5.0712	5.4495	4.7783		1.4176	2.4472	2.8806	3.9836	5.9668	6.5288	5.5144	1.0837	2.1618	3.4197	3.9641
C10	3.8633	2.3555	4.1090	2.7399	5.0712	6.2187	6.3703	5.4495	1.4176		1.3814	2.4472	5.3598	7.1853	7.4159	5.9749	2.1812	1.0844	2.1315	3.4249
C11	4.1090	2.7399	3.8633	2.3555	5.4495	6.3703	6.2187	5.0712	2.4472	1.3814		1.4176	5.9749	7.4159	7.1853	5.3598	3.4249	2.1315	1.0844	2.1812
C12	3.4198	2.4387	2.7588	1.3648	4.7783	5.4495	5.0712	3.8124	2.8806	2.4472	1.4176		5.5144	6.5288	5.9668	3.9836	3.9641	3.4197	2.1618	1.0837
H13	2.1611	3.2376	3.4391	4.1999	1.0837	2.1812	3.4249	3.9641	3.9836	5.3598	5.9749	5.5144		2.4974	4.3058	5.0475	3.8545	6.1244	7.0578	6.3509
H14	3.3418	4.8374	3.8241	5.1823	2.1618	1.0844	2.1315	3.4197	5.9668	7.1853	7.4159	6.5288	2.4974		2.4375	4.3058	6.1244	8.1131	8.4714	7.0578
H15	3.8241	5.1823	3.3418	4.8374	3.4197	2.1315	1.0844	2.1618	6.5288	7.4159	7.1853	5.9668	4.3058	2.4375		2.4974	7.0578	8.4714	8.1131	6.1244
H16	3.4391	4.1999	2.1611	3.2376	3.9641	3.4249	2.1812	1.0837	5.5144	5.9749	5.3598	3.9836	5.0475	4.3058	2.4974		6.3509	7.0578	6.1244	3.8545
H17	3.2376	2.1611	4.1999	3.4391	3.9836	5.3598	5.9749	5.5144	1.0837	2.1812	3.4249	3.9641	3.8545	6.1244	7.0578	6.3509		2.4974	4.3058	5.0475
H18	4.8374	3.3418	5.1823	3.8241	5.9668	7.1853	7.4159	6.5288	2.1618	1.0844	2.1315	3.4197	6.1244	8.1131	8.4714	7.0578	2.4974		2.4375	4.3058
H19	5.1823	3.8241	4.8374	3.3418	6.5288	7.4159	7.1853	5.9668	3.4197	2.1315	1.0844	2.1618	7.0578	8.4714	8.1131	6.1244	4.3058	2.4375		2.4974
H20	4.1999	3.4391	3.2376	2.1611	5.5144	5.9749	5.3598	3.9836	3.9641	3.4249	2.1812	1.0837	6.3509	7.0578	6.1244	3.8545	5.0475	4.3058	2.4974

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	147.598
C1	C3	C4	90.000	C1	C3	C8	122.402
C1	C5	C6	115.674	C1	C5	H13	123.516
C2	C1	C3	90.000	C2	C1	C5	147.598
C2	C4	C3	90.000	C2	C4	C12	122.402
C2	C9	C10	115.674	C2	C9	H17	123.516
C3	C1	C5	122.402	C3	C4	C12	147.598
C3	C8	C7	115.674	C3	C8	H16	123.516
C4	C2	C9	122.402	C4	C3	C8	147.598
C4	C12	C11	115.674	C4	C12	H20	123.516
C5	C6	C7	121.924	C5	C6	H14	118.936
C6	C5	H13	120.810	C6	C7	C8	121.924
C6	C7	H15	119.140	C7	C6	H14	119.140
C7	C8	H16	120.810	C8	C7	H15	118.936
C9	C10	C11	121.924	C9	C10	H18	118.936
C10	C9	H17	120.810	C10	C11	C12	121.924
C10	C11	H19	119.140	C11	C10	H18	119.140
C11	C12	H20	120.810	C12	C11	H19	118.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	-0.015
3	C	-0.015
4	C	-0.015
5	C	-0.090
6	C	-0.111
7	C	-0.111
8	C	-0.090
9	C	-0.090
10	C	-0.111
11	C	-0.111
12	C	-0.090
13	H	0.103
14	H	0.112
15	H	0.112
16	H	0.103
17	H	0.103
18	H	0.112
19	H	0.112
20	H	0.103

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	-74.859	0.000	0.000
y	0.000	-59.618	0.000
z	0.000	0.000	-59.263

Traceless
	x	y	z
x	-15.418	0.000	0.000
y	0.000	7.443	0.000
z	0.000	0.000	7.975

Polar
3z²-r²	15.950
x²-y²	-15.241
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	7.405	0.000	0.000
y	0.000	19.208	0.000
z	0.000	0.000	30.309

<r²> (average value of r²) Å²

<r²>	558.443
(<r²>)^1/2	23.631

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)