CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-461.940094
Energy at 298.15K	-461.947829
HF Energy	-461.940094
Nuclear repulsion energy	591.530284

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3204	3084	0.00
2	A_g	3187	3068	0.00
3	A_g	1727	1663	0.00
4	A_g	1527	1470	0.00
5	A_g	1441	1387	0.00
6	A_g	1195	1150	0.00
7	A_g	1149	1106	0.00
8	A_g	1022	984	0.00
9	A_g	784	755	0.00
10	A_g	402	387	0.00
11	A_u	968	932	0.00
12	A_u	891	858	0.00
13	A_u	801	771	0.00
14	A_u	585	563	0.00
15	A_u	147	141	0.00
16	B_1g	969	933	0.00
17	B_1g	878	845	0.00
18	B_1g	719	692	0.00
19	B_1g	461	444	0.00
20	B_1u	3203	3083	52.10
21	B_1u	3186	3068	19.72
22	B_1u	1649	1588	0.60
23	B_1u	1469	1414	36.64
24	B_1u	1322	1273	29.92
25	B_1u	1185	1141	9.42
26	B_1u	1052	1013	0.24
27	B_1u	1001	964	22.21
28	B_1u	626	602	4.44
29	B_2g	922	888	0.00
30	B_2g	754	725	0.00
31	B_2g	431	415	0.00
32	B_2g	319	307	0.00
33	B_2u	3197	3078	62.45
34	B_2u	3174	3056	0.53
35	B_2u	1647	1586	1.93
36	B_2u	1487	1432	6.75
37	B_2u	1298	1250	4.37
38	B_2u	1154	1111	12.91
39	B_2u	1076	1036	0.51
40	B_2u	736	709	0.50
41	B_2u	215	207	0.89
42	B_3g	3196	3077	0.00
43	B_3g	3174	3055	0.00
44	B_3g	1657	1595	0.00
45	B_3g	1489	1433	0.00
46	B_3g	1313	1264	0.00
47	B_3g	1118	1076	0.00
48	B_3g	1002	964	0.00
49	B_3g	612	589	0.00
50	B_3g	567	546	0.00
51	B_3u	919	884	6.73
52	B_3u	743	715	156.36
53	B_3u	375	361	3.26
54	B_3u	104	100	3.65

Unscaled Zero Point Vibrational Energy (zpe) 34714.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 33419.6 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 B3PW91/6-311G*

A	B	C
0.09439	0.02253	0.01819

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.752
C2	0.709	-0.752
C3	-0.709	0.752
C4	-0.709	-0.752
C5	1.441	1.910
C6	0.693	3.111
C7	-0.693	3.111
C8	-1.441	1.910
C9	1.441	-1.910
C10	0.693	-3.111
C11	-0.693	-3.111
C12	-1.441	-1.910
H13	2.526	1.930
H14	1.220	4.061
H15	-1.220	4.061
H16	-2.526	1.930
H17	2.526	-1.930
H18	1.220	-4.061
H19	-1.220	-4.061
H20	-2.526	-1.930

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		1.5038	1.4189	2.0675	1.3696	2.3593	2.7445	2.4423	2.7604	3.8631	4.1097	3.4218	2.1656	3.3479	3.8302	3.4436	3.2397	4.8396	5.1849	4.2029
C2	1.5038		2.0675	1.4189	2.7604	3.8631	4.1097	3.4218	1.3696	2.3593	2.7445	2.4423	3.2397	4.8396	5.1849	4.2029	2.1656	3.3479	3.8302	3.4436
C3	1.4189	2.0675		1.5038	2.4423	2.7445	2.3593	1.3696	3.4218	4.1097	3.8631	2.7604	3.4436	3.8302	3.3479	2.1656	4.2029	5.1849	4.8396	3.2397
C4	2.0675	1.4189	1.5038		3.4218	4.1097	3.8631	2.7604	2.4423	2.7445	2.3593	1.3696	4.2029	5.1849	4.8396	3.2397	3.4436	3.8302	3.3479	2.1656
C5	1.3696	2.7604	2.4423	3.4218		1.4153	2.4488	2.8820	3.8195	5.0763	5.4555	4.7848	1.0854	2.1622	3.4216	3.9673	3.9906	5.9745	6.5366	5.5214
C6	2.3593	3.8631	2.7445	4.1097	1.4153		1.3856	2.4488	5.0763	6.2223	6.3747	5.4555	2.1807	1.0861	2.1355	3.4288	5.3646	7.1912	7.4225	5.9816
C7	2.7445	4.1097	2.3593	3.8631	2.4488	1.3856		1.4153	5.4555	6.3747	6.2223	5.0763	3.4288	2.1355	1.0861	2.1807	5.9816	7.4225	7.1912	5.3646
C8	2.4423	3.4218	1.3696	2.7604	2.8820	2.4488	1.4153		4.7848	5.4555	5.0763	3.8195	3.9673	3.4216	2.1622	1.0854	5.5214	6.5366	5.9745	3.9906
C9	2.7604	1.3696	3.4218	2.4423	3.8195	5.0763	5.4555	4.7848		1.4153	2.4488	2.8820	3.9906	5.9745	6.5366	5.5214	1.0854	2.1622	3.4216	3.9673
C10	3.8631	2.3593	4.1097	2.7445	5.0763	6.2223	6.3747	5.4555	1.4153		1.3856	2.4488	5.3646	7.1912	7.4225	5.9816	2.1807	1.0861	2.1355	3.4288
C11	4.1097	2.7445	3.8631	2.3593	5.4555	6.3747	6.2223	5.0763	2.4488	1.3856		1.4153	5.9816	7.4225	7.1912	5.3646	3.4288	2.1355	1.0861	2.1807
C12	3.4218	2.4423	2.7604	1.3696	4.7848	5.4555	5.0763	3.8195	2.8820	2.4488	1.4153		5.5214	6.5366	5.9745	3.9906	3.9673	3.4216	2.1622	1.0854
H13	2.1656	3.2397	3.4436	4.2029	1.0854	2.1807	3.4288	3.9673	3.9906	5.3646	5.9816	5.5214		2.4988	4.3095	5.0525	3.8609	6.1319	7.0660	6.3588
H14	3.3479	4.8396	3.8302	5.1849	2.1622	1.0861	2.1355	3.4216	5.9745	7.1912	7.4225	6.5366	2.4988		2.4400	4.3095	6.1319	8.1214	8.4800	7.0660
H15	3.8302	5.1849	3.3479	4.8396	3.4216	2.1355	1.0861	2.1622	6.5366	7.4225	7.1912	5.9745	4.3095	2.4400		2.4988	7.0660	8.4800	8.1214	6.1319
H16	3.4436	4.2029	2.1656	3.2397	3.9673	3.4288	2.1807	1.0854	5.5214	5.9816	5.3646	3.9906	5.0525	4.3095	2.4988		6.3588	7.0660	6.1319	3.8609
H17	3.2397	2.1656	4.2029	3.4436	3.9906	5.3646	5.9816	5.5214	1.0854	2.1807	3.4288	3.9673	3.8609	6.1319	7.0660	6.3588		2.4988	4.3095	5.0525
H18	4.8396	3.3479	5.1849	3.8302	5.9745	7.1912	7.4225	6.5366	2.1622	1.0861	2.1355	3.4216	6.1319	8.1214	8.4800	7.0660	2.4988		2.4400	4.3095
H19	5.1849	3.8302	4.8396	3.3479	6.5366	7.4225	7.1912	5.9745	3.4216	2.1355	1.0861	2.1622	7.0660	8.4800	8.1214	6.1319	4.3095	2.4400		2.4988
H20	4.2029	3.4436	3.2397	2.1656	5.5214	5.9816	5.3646	3.9906	3.9673	3.4288	2.1807	1.0854	6.3588	7.0660	6.1319	3.8609	5.0525	4.3095	2.4988

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	147.714
C1	C3	C4	90.000	C1	C3	C8	122.286
C1	C5	C6	115.801	C1	C5	H13	123.378
C2	C1	C3	90.000	C2	C1	C5	147.714
C2	C4	C3	90.000	C2	C4	C12	122.286
C2	C9	C10	115.801	C2	C9	H17	123.378
C3	C1	C5	122.286	C3	C4	C12	147.714
C3	C8	C7	115.801	C3	C8	H16	123.378
C4	C2	C9	122.286	C4	C3	C8	147.714
C4	C12	C11	115.801	C4	C12	H20	123.378
C5	C6	C7	121.913	C5	C6	H14	119.049
C6	C5	H13	120.821	C6	C7	C8	121.913
C6	C7	H15	119.038	C7	C6	H14	119.038
C7	C8	H16	120.821	C8	C7	H15	119.049
C9	C10	C11	121.913	C9	C10	H18	119.049
C10	C9	H17	120.821	C10	C11	C12	121.913
C10	C11	H19	119.038	C11	C10	H18	119.038
C11	C12	H20	120.821	C12	C11	H19	119.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.011
2	C	0.011
3	C	0.011
4	C	0.011
5	C	-0.210
6	C	-0.210
7	C	-0.210
8	C	-0.210
9	C	-0.210
10	C	-0.210
11	C	-0.210
12	C	-0.210
13	H	0.205
14	H	0.204
15	H	0.204
16	H	0.205
17	H	0.205
18	H	0.204
19	H	0.204
20	H	0.205

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	-75.063	0.000	0.000
y	0.000	-59.468	0.000
z	0.000	0.000	-58.748

Traceless
	x	y	z
x	-15.955	0.000	0.000
y	0.000	7.437	0.000
z	0.000	0.000	8.518

Polar
3z²-r²	17.036
x²-y²	-15.595
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	7.303	0.000	0.000
y	0.000	19.221	0.000
z	0.000	0.000	31.575

<r²> (average value of r²) Å²

<r²>	559.420
(<r²>)^1/2	23.652

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)