CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-461.976070
Energy at 298.15K	-461.983880
HF Energy	-461.976070
Nuclear repulsion energy	590.519750

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3095	0.00
2	A_g	3214	3080	0.00
3	A_g	1740	1668	0.00
4	A_g	1541	1477	0.00
5	A_g	1437	1377	0.00
6	A_g	1191	1141	0.00
7	A_g	1159	1111	0.00
8	A_g	1025	983	0.00
9	A_g	786	753	0.00
10	A_g	403	386	0.00
11	A_u	985	943	0.00
12	A_u	887	850	0.00
13	A_u	801	767	0.00
14	A_u	590	565	0.00
15	A_u	146	140	0.00
16	B_1g	985	944	0.00
17	B_1g	877	840	0.00
18	B_1g	723	693	0.00
19	B_1g	462	442	0.00
20	B_1u	3229	3095	31.72
21	B_1u	3213	3079	10.36
22	B_1u	1660	1591	0.03
23	B_1u	1465	1404	33.24
24	B_1u	1337	1281	34.09
25	B_1u	1178	1129	9.22
26	B_1u	1053	1009	0.02
27	B_1u	1008	966	26.65
28	B_1u	623	597	3.85
29	B_2g	931	892	0.00
30	B_2g	756	724	0.00
31	B_2g	428	410	0.00
32	B_2g	318	305	0.00
33	B_2u	3223	3089	37.41
34	B_2u	3202	3068	0.12
35	B_2u	1663	1594	1.61
36	B_2u	1482	1421	4.70
37	B_2u	1291	1237	5.01
38	B_2u	1152	1104	13.94
39	B_2u	1074	1030	0.41
40	B_2u	735	705	0.37
41	B_2u	214	205	0.80
42	B_3g	3223	3088	0.00
43	B_3g	3201	3068	0.00
44	B_3g	1670	1600	0.00
45	B_3g	1483	1422	0.00
46	B_3g	1303	1248	0.00
47	B_3g	1117	1071	0.00
48	B_3g	997	955	0.00
49	B_3g	608	583	0.00
50	B_3g	568	544	0.00
51	B_3u	929	891	6.67
52	B_3u	745	714	146.88
53	B_3u	376	361	3.37
54	B_3u	107	102	3.11

Unscaled Zero Point Vibrational Energy (zpe) 34870.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33416.8 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.09395	0.02247	0.01813

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.753
C2	0.710	-0.753
C3	-0.710	0.753
C4	-0.710	-0.753
C5	1.445	1.912
C6	0.694	3.115
C7	-0.694	3.115
C8	-1.445	1.912
C9	1.445	-1.912
C10	0.694	-3.115
C11	-0.694	-3.115
C12	-1.445	-1.912
H13	2.533	1.934
H14	1.222	4.068
H15	-1.222	4.068
H16	-2.533	1.934
H17	2.533	-1.934
H18	1.222	-4.068
H19	-1.222	-4.068
H20	-2.533	-1.934

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		1.5056	1.4206	2.0700	1.3727	2.3619	2.7479	2.4473	2.7646	3.8674	4.1146	3.4275	2.1719	3.3544	3.8371	3.4517	3.2464	4.8479	5.1935	4.2115
C2	1.5056		2.0700	1.4206	2.7646	3.8674	4.1146	3.4275	1.3727	2.3619	2.7479	2.4473	3.2464	4.8479	5.1935	4.2115	2.1719	3.3544	3.8371	3.4517
C3	1.4206	2.0700		1.5056	2.4473	2.7479	2.3619	1.3727	3.4275	4.1146	3.8674	2.7646	3.4517	3.8371	3.3544	2.1719	4.2115	5.1935	4.8479	3.2464
C4	2.0700	1.4206	1.5056		3.4275	4.1146	3.8674	2.7646	2.4473	2.7479	2.3619	1.3727	4.2115	5.1935	4.8479	3.2464	3.4517	3.8371	3.3544	2.1719
C5	1.3727	2.7646	2.4473	3.4275		1.4172	2.4538	2.8896	3.8249	5.0828	5.4633	4.7937	1.0886	2.1671	3.4288	3.9781	3.9970	5.9846	6.5480	5.5332
C6	2.3619	3.8674	2.7479	4.1146	1.4172		1.3887	2.4538	5.0828	6.2292	6.3822	5.4633	2.1855	1.0895	2.1401	3.4368	5.3727	7.2020	7.4338	5.9917
C7	2.7479	4.1146	2.3619	3.8674	2.4538	1.3887		1.4172	5.4633	6.3822	6.2292	5.0828	3.4368	2.1401	1.0895	2.1855	5.9917	7.4338	7.2020	5.3727
C8	2.4473	3.4275	1.3727	2.7646	2.8896	2.4538	1.4172		4.7937	5.4633	5.0828	3.8249	3.9781	3.4288	2.1671	1.0886	5.5332	6.5480	5.9846	3.9970
C9	2.7646	1.3727	3.4275	2.4473	3.8249	5.0828	5.4633	4.7937		1.4172	2.4538	2.8896	3.9970	5.9846	6.5480	5.5332	1.0886	2.1671	3.4288	3.9781
C10	3.8674	2.3619	4.1146	2.7479	5.0828	6.2292	6.3822	5.4633	1.4172		1.3887	2.4538	5.3727	7.2020	7.4338	5.9917	2.1855	1.0895	2.1401	3.4368
C11	4.1146	2.7479	3.8674	2.3619	5.4633	6.3822	6.2292	5.0828	2.4538	1.3887		1.4172	5.9917	7.4338	7.2020	5.3727	3.4368	2.1401	1.0895	2.1855
C12	3.4275	2.4473	2.7646	1.3727	4.7937	5.4633	5.0828	3.8249	2.8896	2.4538	1.4172		5.5332	6.5480	5.9846	3.9970	3.9781	3.4288	2.1671	1.0886
H13	2.1719	3.2464	3.4517	4.2115	1.0886	2.1855	3.4368	3.9781	3.9970	5.3727	5.9917	5.5332		2.5052	4.3191	5.0664	3.8671	6.1432	7.0794	6.3736
H14	3.3544	4.8479	3.8371	5.1935	2.1671	1.0895	2.1401	3.4288	5.9846	7.2020	7.4338	6.5480	2.5052		2.4433	4.3191	6.1432	8.1360	8.4950	7.0794
H15	3.8371	5.1935	3.3544	4.8479	3.4288	2.1401	1.0895	2.1671	6.5480	7.4338	7.2020	5.9846	4.3191	2.4433		2.5052	7.0794	8.4950	8.1360	6.1432
H16	3.4517	4.2115	2.1719	3.2464	3.9781	3.4368	2.1855	1.0886	5.5332	5.9917	5.3727	3.9970	5.0664	4.3191	2.5052		6.3736	7.0794	6.1432	3.8671
H17	3.2464	2.1719	4.2115	3.4517	3.9970	5.3727	5.9917	5.5332	1.0886	2.1855	3.4368	3.9781	3.8671	6.1432	7.0794	6.3736		2.5052	4.3191	5.0664
H18	4.8479	3.3544	5.1935	3.8371	5.9846	7.2020	7.4338	6.5480	2.1671	1.0895	2.1401	3.4288	6.1432	8.1360	8.4950	7.0794	2.5052		2.4433	4.3191
H19	5.1935	3.8371	4.8479	3.3544	6.5480	7.4338	7.2020	5.9846	3.4288	2.1401	1.0895	2.1671	7.0794	8.4950	8.1360	6.1432	4.3191	2.4433		2.5052
H20	4.2115	3.4517	3.2464	2.1719	5.5332	5.9917	5.3727	3.9970	3.9781	3.4368	2.1855	1.0886	6.3736	7.0794	6.1432	3.8671	5.0664	4.3191	2.5052

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	147.650
C1	C3	C4	90.000	C1	C3	C8	122.350
C1	C5	C6	115.675	C1	C5	H13	123.461
C2	C1	C3	90.000	C2	C1	C5	147.650
C2	C4	C3	90.000	C2	C4	C12	122.350
C2	C9	C10	115.675	C2	C9	H17	123.461
C3	C1	C5	122.350	C3	C4	C12	147.650
C3	C8	C7	115.675	C3	C8	H16	123.461
C4	C2	C9	122.350	C4	C3	C8	147.650
C4	C12	C11	115.675	C4	C12	H20	123.461
C5	C6	C7	121.975	C5	C6	H14	119.078
C6	C5	H13	120.864	C6	C7	C8	121.975
C6	C7	H15	118.947	C7	C6	H14	118.947
C7	C8	H16	120.864	C8	C7	H15	119.078
C9	C10	C11	121.975	C9	C10	H18	119.078
C10	C9	H17	120.864	C10	C11	C12	121.975
C10	C11	H19	118.947	C11	C10	H18	118.947
C11	C12	H20	120.864	C12	C11	H19	119.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	0.186
3	C	0.186
4	C	0.186
5	C	0.716
6	C	0.238
7	C	0.238
8	C	0.716
9	C	0.716
10	C	0.238
11	C	0.238
12	C	0.716
13	H	-0.537
14	H	-0.602
15	H	-0.602
16	H	-0.537
17	H	-0.537
18	H	-0.602
19	H	-0.602
20	H	-0.537

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	-75.170	0.000	0.000
y	0.000	-60.228	0.000
z	0.000	0.000	-60.504

Traceless
	x	y	z
x	-14.804	0.000	0.000
y	0.000	7.609	0.000
z	0.000	0.000	7.195

Polar
3z²-r²	14.389
x²-y²	-14.942
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	11.105	0.000	0.000
y	0.000	20.828	0.000
z	0.000	0.000	33.829

<r²> (average value of r²) Å²

<r²>	561.550
(<r²>)^1/2	23.697

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)