CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-461.741558
Energy at 298.15K	-461.749017
HF Energy	-461.741558
Nuclear repulsion energy	586.630704

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3100	0.00
2	A_g	3138	3084	0.00
3	A_g	1674	1645	0.00
4	A_g	1483	1458	0.00
5	A_g	1401	1377	0.00
6	A_g	1172	1152	0.00
7	A_g	1104	1085	0.00
8	A_g	996	979	0.00
9	A_g	766	753	0.00
10	A_g	394	387	0.00
11	A_u	941	925	0.00
12	A_u	860	845	0.00
13	A_u	771	758	0.00
14	A_u	567	557	0.00
15	A_u	141	138	0.00
16	B_1g	942	925	0.00
17	B_1g	848	833	0.00
18	B_1g	691	679	0.00
19	B_1g	446	438	0.00
20	B_1u	3153	3099	60.29
21	B_1u	3137	3083	18.52
22	B_1u	1591	1563	0.35
23	B_1u	1425	1401	24.43
24	B_1u	1310	1288	22.87
25	B_1u	1164	1144	5.46
26	B_1u	1024	1006	0.02
27	B_1u	976	959	22.50
28	B_1u	615	604	3.48
29	B_2g	898	883	0.00
30	B_2g	727	715	0.00
31	B_2g	420	413	0.00
32	B_2g	307	302	0.00
33	B_2u	3147	3093	75.41
34	B_2u	3126	3072	0.17
35	B_2u	1582	1555	1.68
36	B_2u	1446	1421	3.11
37	B_2u	1264	1243	3.58
38	B_2u	1124	1105	13.71
39	B_2u	1049	1031	0.53
40	B_2u	719	706	0.29
41	B_2u	207	204	0.80
42	B_3g	3146	3092	0.00
43	B_3g	3126	3072	0.00
44	B_3g	1611	1583	0.00
45	B_3g	1449	1424	0.00
46	B_3g	1286	1264	0.00
47	B_3g	1091	1072	0.00
48	B_3g	981	964	0.00
49	B_3g	600	590	0.00
50	B_3g	565	555	0.00
51	B_3u	894	878	7.86
52	B_3u	717	705	153.56
53	B_3u	362	356	2.65
54	B_3u	95	94	3.12

Unscaled Zero Point Vibrational Energy (zpe) 33910.2 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 33327.0 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 B97D3/6-31+G**

A	B	C
0.09273	0.02216	0.01789

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.718	0.758
C2	0.718	-0.758
C3	-0.718	0.758
C4	-0.718	-0.758
C5	1.454	1.926
C6	0.699	3.137
C7	-0.699	3.137
C8	-1.454	1.926
C9	1.454	-1.926
C10	0.699	-3.137
C11	-0.699	-3.137
C12	-1.454	-1.926
H13	2.543	1.947
H14	1.229	4.090
H15	-1.229	4.090
H16	-2.543	1.947
H17	2.543	-1.947
H18	1.229	-4.090
H19	-1.229	-4.090
H20	-2.543	-1.947

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		1.5152	1.4359	2.0875	1.3805	2.3796	2.7695	2.4658	2.7824	3.8948	4.1446	3.4520	2.1784	3.3711	3.8593	3.4711	3.2628	4.8742	5.2238	4.2366
C2	1.5152		2.0875	1.4359	2.7824	3.8948	4.1446	3.4520	1.3805	2.3796	2.7695	2.4658	3.2628	4.8742	5.2238	4.2366	2.1784	3.3711	3.8593	3.4711
C3	1.4359	2.0875		1.5152	2.4658	2.7695	2.3796	1.3805	3.4520	4.1446	3.8948	2.7824	3.4711	3.8593	3.3711	2.1784	4.2366	5.2238	4.8742	3.2628
C4	2.0875	1.4359	1.5152		3.4520	4.1446	3.8948	2.7824	2.4658	2.7695	2.3796	1.3805	4.2366	5.2238	4.8742	3.2628	3.4711	3.8593	3.3711	2.1784
C5	1.3805	2.7824	2.4658	3.4520		1.4272	2.4702	2.9073	3.8515	5.1188	5.5016	4.8256	1.0896	2.1756	3.4469	3.9968	4.0230	6.0196	6.5866	5.5652
C6	2.3796	3.8948	2.7695	4.1446	1.4272		1.3982	2.4702	5.1188	6.2744	6.4283	5.5016	2.1948	1.0901	2.1508	3.4537	5.4082	7.2463	7.4797	6.0299
C7	2.7695	4.1446	2.3796	3.8948	2.4702	1.3982		1.4272	5.5016	6.4283	6.2744	5.1188	3.4537	2.1508	1.0901	2.1948	6.0299	7.4797	7.2463	5.4082
C8	2.4658	3.4520	1.3805	2.7824	2.9073	2.4702	1.4272		4.8256	5.5016	5.1188	3.8515	3.9968	3.4469	2.1756	1.0896	5.5652	6.5866	6.0196	4.0230
C9	2.7824	1.3805	3.4520	2.4658	3.8515	5.1188	5.5016	4.8256		1.4272	2.4702	2.9073	4.0230	6.0196	6.5866	5.5652	1.0896	2.1756	3.4469	3.9968
C10	3.8948	2.3796	4.1446	2.7695	5.1188	6.2744	6.4283	5.5016	1.4272		1.3982	2.4702	5.4082	7.2463	7.4797	6.0299	2.1948	1.0901	2.1508	3.4537
C11	4.1446	2.7695	3.8948	2.3796	5.5016	6.4283	6.2744	5.1188	2.4702	1.3982		1.4272	6.0299	7.4797	7.2463	5.4082	3.4537	2.1508	1.0901	2.1948
C12	3.4520	2.4658	2.7824	1.3805	4.8256	5.5016	5.1188	3.8515	2.9073	2.4702	1.4272		5.5652	6.5866	6.0196	4.0230	3.9968	3.4469	2.1756	1.0896
H13	2.1784	3.2628	3.4711	4.2366	1.0896	2.1948	3.4537	3.9968	4.0230	5.4082	6.0299	5.5652		2.5135	4.3384	5.0862	3.8939	6.1780	7.1184	6.4056
H14	3.3711	4.8742	3.8593	5.2238	2.1756	1.0901	2.1508	3.4469	6.0196	7.2463	7.4797	6.5866	2.5135		2.4585	4.3384	6.1780	8.1794	8.5409	7.1184
H15	3.8593	5.2238	3.3711	4.8742	3.4469	2.1508	1.0901	2.1756	6.5866	7.4797	7.2463	6.0196	4.3384	2.4585		2.5135	7.1184	8.5409	8.1794	6.1780
H16	3.4711	4.2366	2.1784	3.2628	3.9968	3.4537	2.1948	1.0896	5.5652	6.0299	5.4082	4.0230	5.0862	4.3384	2.5135		6.4056	7.1184	6.1780	3.8939
H17	3.2628	2.1784	4.2366	3.4711	4.0230	5.4082	6.0299	5.5652	1.0896	2.1948	3.4537	3.9968	3.8939	6.1780	7.1184	6.4056		2.5135	4.3384	5.0862
H18	4.8742	3.3711	5.2238	3.8593	6.0196	7.2463	7.4797	6.5866	2.1756	1.0901	2.1508	3.4469	6.1780	8.1794	8.5409	7.1184	2.5135		2.4585	4.3384
H19	5.2238	3.8593	4.8742	3.3711	6.5866	7.4797	7.2463	6.0196	3.4469	2.1508	1.0901	2.1756	7.1184	8.5409	8.1794	6.1780	4.3384	2.4585		2.5135
H20	4.2366	3.4711	3.2628	2.1784	5.5652	6.0299	5.4082	4.0230	3.9968	3.4537	2.1948	1.0896	6.4056	7.1184	6.1780	3.8939	5.0862	4.3384	2.5135

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	147.743
C1	C3	C4	90.000	C1	C3	C8	122.257
C1	C5	C6	115.845	C1	C5	H13	123.469
C2	C1	C3	90.000	C2	C1	C5	147.743
C2	C4	C3	90.000	C2	C4	C12	122.257
C2	C9	C10	115.845	C2	C9	H17	123.469
C3	C1	C5	122.257	C3	C4	C12	147.743
C3	C8	C7	115.845	C3	C8	H16	123.469
C4	C2	C9	122.257	C4	C3	C8	147.743
C4	C12	C11	115.845	C4	C12	H20	123.469
C5	C6	C7	121.898	C5	C6	H14	118.879
C6	C5	H13	120.686	C6	C7	C8	121.898
C6	C7	H15	119.223	C7	C6	H14	119.223
C7	C8	H16	120.686	C8	C7	H15	118.879
C9	C10	C11	121.898	C9	C10	H18	118.879
C10	C9	H17	120.686	C10	C11	C12	121.898
C10	C11	H19	119.223	C11	C10	H18	119.223
C11	C12	H20	120.686	C12	C11	H19	118.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.051
3	C	-0.051
4	C	-0.051
5	C	-0.142
6	C	-0.085
7	C	-0.085
8	C	-0.142
9	C	-0.142
10	C	-0.085
11	C	-0.085
12	C	-0.142
13	H	0.143
14	H	0.136
15	H	0.136
16	H	0.143
17	H	0.143
18	H	0.136
19	H	0.136
20	H	0.143

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	-75.456	0.000	0.000
y	0.000	-61.062	0.000
z	0.000	0.000	-61.005

Traceless
	x	y	z
x	-14.423	0.000	0.000
y	0.000	7.169	0.000
z	0.000	0.000	7.254

Polar
3z²-r²	14.508
x²-y²	-14.394
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	10.620	0.000	0.000
y	0.000	21.079	0.000
z	0.000	0.000	35.017

<r²> (average value of r²) Å²

<r²>	568.901
(<r²>)^1/2	23.852

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B97D3/6-31+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: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)