CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-461.888160
Energy at 298.15K	-461.895940
HF Energy	-461.888160
Nuclear repulsion energy	591.749555

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3087	0.00
2	A_g	3195	3072	0.00
3	A_g	1728	1662	0.00
4	A_g	1523	1465	0.00
5	A_g	1435	1380	0.00
6	A_g	1191	1145	0.00
7	A_g	1146	1102	0.00
8	A_g	1021	982	0.00
9	A_g	781	750	0.00
10	A_g	400	385	0.00
11	A_u	969	931	0.00
12	A_u	906	871	0.00
13	A_u	823	791	0.00
14	A_u	588	565	0.00
15	A_u	147	142	0.00
16	B_1g	970	932	0.00
17	B_1g	890	855	0.00
18	B_1g	727	699	0.00
19	B_1g	464	446	0.00
20	B_1u	3210	3086	34.97
21	B_1u	3194	3071	13.86
22	B_1u	1645	1581	0.63
23	B_1u	1461	1405	35.53
24	B_1u	1321	1270	34.15
25	B_1u	1182	1136	9.00
26	B_1u	1050	1010	0.00
27	B_1u	1002	963	18.66
28	B_1u	620	596	4.30
29	B_2g	921	886	0.00
30	B_2g	766	736	0.00
31	B_2g	442	425	0.00
32	B_2g	322	310	0.00
33	B_2u	3205	3081	42.27
34	B_2u	3182	3059	0.27
35	B_2u	1645	1581	1.67
36	B_2u	1477	1420	6.55
37	B_2u	1291	1241	3.28
38	B_2u	1150	1106	11.98
39	B_2u	1070	1029	1.18
40	B_2u	731	703	0.35
41	B_2u	215	207	0.68
42	B_3g	3204	3080	0.00
43	B_3g	3182	3059	0.00
44	B_3g	1652	1588	0.00
45	B_3g	1478	1421	0.00
46	B_3g	1302	1251	0.00
47	B_3g	1115	1072	0.00
48	B_3g	993	954	0.00
49	B_3g	607	584	0.00
50	B_3g	568	546	0.00
51	B_3u	917	882	6.34
52	B_3u	754	725	104.19
53	B_3u	375	361	1.73
54	B_3u	108	104	2.09

Unscaled Zero Point Vibrational Energy (zpe) 34733.9 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 33393.1 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(2df,p)

A	B	C
0.09430	0.02257	0.01821

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.751
C2	0.710	-0.751
C3	-0.710	0.751
C4	-0.710	-0.751
C5	1.442	1.908
C6	0.693	3.108
C7	-0.693	3.108
C8	-1.442	1.908
C9	1.442	-1.908
C10	0.693	-3.108
C11	-0.693	-3.108
C12	-1.442	-1.908
H13	2.527	1.929
H14	1.220	4.058
H15	-1.220	4.058
H16	-2.527	1.929
H17	2.527	-1.929
H18	1.220	-4.058
H19	-1.220	-4.058
H20	-2.527	-1.929

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		1.5027	1.4199	2.0675	1.3686	2.3570	2.7427	2.4429	2.7580	3.8598	4.1067	3.4208	2.1651	3.3454	3.8283	3.4443	3.2380	4.8360	5.1818	4.2024
C2	1.5027		2.0675	1.4199	2.7580	3.8598	4.1067	3.4208	1.3686	2.3570	2.7427	2.4429	3.2380	4.8360	5.1818	4.2024	2.1651	3.3454	3.8283	3.4443
C3	1.4199	2.0675		1.5027	2.4429	2.7427	2.3570	1.3686	3.4208	4.1067	3.8598	2.7580	3.4443	3.8283	3.3454	2.1651	4.2024	5.1818	4.8360	3.2380
C4	2.0675	1.4199	1.5027		3.4208	4.1067	3.8598	2.7580	2.4429	2.7427	2.3570	1.3686	4.2024	5.1818	4.8360	3.2380	3.4443	3.8283	3.3454	2.1651
C5	1.3686	2.7580	2.4429	3.4208		1.4153	2.4491	2.8840	3.8154	5.0717	5.4513	4.7827	1.0850	2.1615	3.4216	3.9688	3.9870	5.9695	6.5323	5.5200
C6	2.3570	3.8598	2.7427	4.1067	1.4153		1.3852	2.4491	5.0717	6.2167	6.3692	5.4513	2.1806	1.0859	2.1350	3.4286	5.3608	7.1854	7.4168	5.9782
C7	2.7427	4.1067	2.3570	3.8598	2.4491	1.3852		1.4153	5.4513	6.3692	6.2167	5.0717	3.4286	2.1350	1.0859	2.1806	5.9782	7.4168	7.1854	5.3608
C8	2.4429	3.4208	1.3686	2.7580	2.8840	2.4491	1.4153		4.7827	5.4513	5.0717	3.8154	3.9688	3.4216	2.1615	1.0850	5.5200	6.5323	5.9695	3.9870
C9	2.7580	1.3686	3.4208	2.4429	3.8154	5.0717	5.4513	4.7827		1.4153	2.4491	2.8840	3.9870	5.9695	6.5323	5.5200	1.0850	2.1615	3.4216	3.9688
C10	3.8598	2.3570	4.1067	2.7427	5.0717	6.2167	6.3692	5.4513	1.4153		1.3852	2.4491	5.3608	7.1854	7.4168	5.9782	2.1806	1.0859	2.1350	3.4286
C11	4.1067	2.7427	3.8598	2.3570	5.4513	6.3692	6.2167	5.0717	2.4491	1.3852		1.4153	5.9782	7.4168	7.1854	5.3608	3.4286	2.1350	1.0859	2.1806
C12	3.4208	2.4429	2.7580	1.3686	4.7827	5.4513	5.0717	3.8154	2.8840	2.4491	1.4153		5.5200	6.5323	5.9695	3.9870	3.9688	3.4216	2.1615	1.0850
H13	2.1651	3.2380	3.4443	4.2024	1.0850	2.1806	3.4286	3.9688	3.9870	5.3608	5.9782	5.5200		2.4981	4.3090	5.0536	3.8578	6.1277	7.0623	6.3578
H14	3.3454	4.8360	3.8283	5.1818	2.1615	1.0859	2.1350	3.4216	5.9695	7.1854	7.4168	6.5323	2.4981		2.4394	4.3090	6.1277	8.1155	8.4741	7.0623
H15	3.8283	5.1818	3.3454	4.8360	3.4216	2.1350	1.0859	2.1615	6.5323	7.4168	7.1854	5.9695	4.3090	2.4394		2.4981	7.0623	8.4741	8.1155	6.1277
H16	3.4443	4.2024	2.1651	3.2380	3.9688	3.4286	2.1806	1.0850	5.5200	5.9782	5.3608	3.9870	5.0536	4.3090	2.4981		6.3578	7.0623	6.1277	3.8578
H17	3.2380	2.1651	4.2024	3.4443	3.9870	5.3608	5.9782	5.5200	1.0850	2.1806	3.4286	3.9688	3.8578	6.1277	7.0623	6.3578		2.4981	4.3090	5.0536
H18	4.8360	3.3454	5.1818	3.8283	5.9695	7.1854	7.4168	6.5323	2.1615	1.0859	2.1350	3.4216	6.1277	8.1155	8.4741	7.0623	2.4981		2.4394	4.3090
H19	5.1818	3.8283	4.8360	3.3454	6.5323	7.4168	7.1854	5.9695	3.4216	2.1350	1.0859	2.1615	7.0623	8.4741	8.1155	6.1277	4.3090	2.4394		2.4981
H20	4.2024	3.4443	3.2380	2.1651	5.5200	5.9782	5.3608	3.9870	3.9688	3.4286	2.1806	1.0850	6.3578	7.0623	6.1277	3.8578	5.0536	4.3090	2.4981

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	147.663
C1	C3	C4	90.000	C1	C3	C8	122.337
C1	C5	C6	115.692	C1	C5	H13	123.459
C2	C1	C3	90.000	C2	C1	C5	147.663
C2	C4	C3	90.000	C2	C4	C12	122.337
C2	C9	C10	115.692	C2	C9	H17	123.459
C3	C1	C5	122.337	C3	C4	C12	147.663
C3	C8	C7	115.692	C3	C8	H16	123.459
C4	C2	C9	122.337	C4	C3	C8	147.663
C4	C12	C11	115.692	C4	C12	H20	123.459
C5	C6	C7	121.970	C5	C6	H14	118.991
C6	C5	H13	120.848	C6	C7	C8	121.970
C6	C7	H15	119.038	C7	C6	H14	119.038
C7	C8	H16	120.848	C8	C7	H15	118.991
C9	C10	C11	121.970	C9	C10	H18	118.991
C10	C9	H17	120.848	C10	C11	C12	121.970
C10	C11	H19	119.038	C11	C10	H18	119.038
C11	C12	H20	120.848	C12	C11	H19	118.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.196
2	C	0.196
3	C	0.196
4	C	0.196
5	C	-0.330
6	C	-0.122
7	C	-0.122
8	C	-0.330
9	C	-0.330
10	C	-0.122
11	C	-0.122
12	C	-0.330
13	H	0.129
14	H	0.128
15	H	0.128
16	H	0.129
17	H	0.129
18	H	0.128
19	H	0.128
20	H	0.129

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	-72.459	0.000	0.000
y	0.000	-59.270	0.000
z	0.000	0.000	-58.848

Traceless
	x	y	z
x	-13.400	0.000	0.000
y	0.000	6.384	0.000
z	0.000	0.000	7.016

Polar
3z²-r²	14.032
x²-y²	-13.189
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	7.007	0.000	0.000
y	0.000	18.931	0.000
z	0.000	0.000	31.247

<r²> (average value of r²) Å²

<r²>	558.201
(<r²>)^1/2	23.626

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3PW91/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)