CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-462.072101
Energy at 298.15K	-462.080006
HF Energy	-462.072101
Nuclear repulsion energy	593.561367

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3088	0.00
2	A_g	3204	3073	0.00
3	A_g	1735	1665	0.00
4	A_g	1532	1469	0.00
5	A_g	1447	1388	0.00
6	A_g	1196	1147	0.00
7	A_g	1155	1108	0.00
8	A_g	1027	985	0.00
9	A_g	789	757	0.00
10	A_g	403	387	0.00
11	A_u	997	957	0.00
12	A_u	912	875	0.00
13	A_u	829	795	0.00
14	A_u	597	572	0.00
15	A_u	148	142	0.00
16	B_1g	998	957	0.00
17	B_1g	896	860	0.00
18	B_1g	736	706	0.00
19	B_1g	469	449	0.00
20	B_1u	3219	3088	31.83
21	B_1u	3203	3073	12.32
22	B_1u	1659	1591	0.19
23	B_1u	1475	1415	36.33
24	B_1u	1323	1269	31.98
25	B_1u	1185	1137	11.65
26	B_1u	1058	1015	0.00
27	B_1u	1007	966	24.77
28	B_1u	627	602	4.15
29	B_2g	952	913	0.00
30	B_2g	767	735	0.00
31	B_2g	438	420	0.00
32	B_2g	323	310	0.00
33	B_2u	3214	3083	38.02
34	B_2u	3191	3061	0.28
35	B_2u	1657	1589	1.81
36	B_2u	1492	1431	6.54
37	B_2u	1302	1249	4.04
38	B_2u	1159	1111	13.32
39	B_2u	1084	1040	0.39
40	B_2u	739	709	0.40
41	B_2u	216	207	0.75
42	B_3g	3213	3082	0.00
43	B_3g	3191	3061	0.00
44	B_3g	1668	1600	0.00
45	B_3g	1494	1433	0.00
46	B_3g	1318	1264	0.00
47	B_3g	1122	1076	0.00
48	B_3g	1010	969	0.00
49	B_3g	615	590	0.00
50	B_3g	571	548	0.00
51	B_3u	947	908	8.31
52	B_3u	754	724	135.77
53	B_3u	379	363	3.04
54	B_3u	106	102	2.94

Unscaled Zero Point Vibrational Energy (zpe) 34983.7 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 33556.4 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/cc-pVTZ

A	B	C
0.09499	0.02269	0.01831

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.750
C2	0.707	-0.750
C3	-0.707	0.750
C4	-0.707	-0.750
C5	1.437	1.903
C6	0.690	3.100
C7	-0.690	3.100
C8	-1.437	1.903
C9	1.437	-1.903
C10	0.690	-3.100
C11	-0.690	-3.100
C12	-1.437	-1.903
H13	2.518	1.924
H14	1.214	4.047
H15	-1.214	4.047
H16	-2.518	1.924
H17	2.518	-1.924
H18	1.214	-4.047
H19	-1.214	-4.047
H20	-2.518	-1.924

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		1.5006	1.4138	2.0617	1.3645	2.3496	2.7336	2.4341	2.7520	3.8502	4.0958	3.4112	2.1580	3.3351	3.8152	3.4318	3.2296	4.8236	5.1672	4.1893
C2	1.5006		2.0617	1.4138	2.7520	3.8502	4.0958	3.4112	1.3645	2.3496	2.7336	2.4341	3.2296	4.8236	5.1672	4.1893	2.1580	3.3351	3.8152	3.4318
C3	1.4138	2.0617		1.5006	2.4341	2.7336	2.3496	1.3645	3.4112	4.0958	3.8502	2.7520	3.4318	3.8152	3.3351	2.1580	4.1893	5.1672	4.8236	3.2296
C4	2.0617	1.4138	1.5006		3.4112	4.0958	3.8502	2.7520	2.4341	2.7336	2.3496	1.3645	4.1893	5.1672	4.8236	3.2296	3.4318	3.8152	3.3351	2.1580
C5	1.3645	2.7520	2.4341	3.4112		1.4106	2.4407	2.8738	3.8063	5.0584	5.4364	4.7693	1.0814	2.1550	3.4092	3.9550	3.9766	5.9538	6.5136	5.5033
C6	2.3496	3.8502	2.7336	4.0958	1.4106		1.3805	2.4407	5.0584	6.1998	6.3516	5.4364	2.1736	1.0820	2.1268	3.4172	5.3457	7.1656	7.3958	5.9606
C7	2.7336	4.0958	2.3496	3.8502	2.4407	1.3805		1.4106	5.4364	6.3516	6.1998	5.0584	3.4172	2.1268	1.0820	2.1736	5.9606	7.3958	7.1656	5.3457
C8	2.4341	3.4112	1.3645	2.7520	2.8738	2.4407	1.4106		4.7693	5.4364	5.0584	3.8063	3.9550	3.4092	2.1550	1.0814	5.5033	6.5136	5.9538	3.9766
C9	2.7520	1.3645	3.4112	2.4341	3.8063	5.0584	5.4364	4.7693		1.4106	2.4407	2.8738	3.9766	5.9538	6.5136	5.5033	1.0814	2.1550	3.4092	3.9550
C10	3.8502	2.3496	4.0958	2.7336	5.0584	6.1998	6.3516	5.4364	1.4106		1.3805	2.4407	5.3457	7.1656	7.3958	5.9606	2.1736	1.0820	2.1268	3.4172
C11	4.0958	2.7336	3.8502	2.3496	5.4364	6.3516	6.1998	5.0584	2.4407	1.3805		1.4106	5.9606	7.3958	7.1656	5.3457	3.4172	2.1268	1.0820	2.1736
C12	3.4112	2.4341	2.7520	1.3645	4.7693	5.4364	5.0584	3.8063	2.8738	2.4407	1.4106		5.5033	6.5136	5.9538	3.9766	3.9550	3.4092	2.1550	1.0814
H13	2.1580	3.2296	3.4318	4.1893	1.0814	2.1736	3.4172	3.9550	3.9766	5.3457	5.9606	5.5033		2.4914	4.2938	5.0362	3.8472	6.1109	7.0408	6.3375
H14	3.3351	4.8236	3.8152	5.1672	2.1550	1.0820	2.1268	3.4092	5.9538	7.1656	7.3958	6.5136	2.4914		2.4284	4.2938	6.1109	8.0931	8.4496	7.0408
H15	3.8152	5.1672	3.3351	4.8236	3.4092	2.1268	1.0820	2.1550	6.5136	7.3958	7.1656	5.9538	4.2938	2.4284		2.4914	7.0408	8.4496	8.0931	6.1109
H16	3.4318	4.1893	2.1580	3.2296	3.9550	3.4172	2.1736	1.0814	5.5033	5.9606	5.3457	3.9766	5.0362	4.2938	2.4914		6.3375	7.0408	6.1109	3.8472
H17	3.2296	2.1580	4.1893	3.4318	3.9766	5.3457	5.9606	5.5033	1.0814	2.1736	3.4172	3.9550	3.8472	6.1109	7.0408	6.3375		2.4914	4.2938	5.0362
H18	4.8236	3.3351	5.1672	3.8152	5.9538	7.1656	7.3958	6.5136	2.1550	1.0820	2.1268	3.4092	6.1109	8.0931	8.4496	7.0408	2.4914		2.4284	4.2938
H19	5.1672	3.8152	4.8236	3.3351	6.5136	7.3958	7.1656	5.9538	3.4092	2.1268	1.0820	2.1550	7.0408	8.4496	8.0931	6.1109	4.2938	2.4284		2.4914
H20	4.1893	3.4318	3.2296	2.1580	5.5033	5.9606	5.3457	3.9766	3.9550	3.4172	2.1736	1.0814	6.3375	7.0408	6.1109	3.8472	5.0362	4.2938	2.4914

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	147.657
C1	C3	C4	90.000	C1	C3	C8	122.343
C1	C5	C6	115.698	C1	C5	H13	123.429
C2	C1	C3	90.000	C2	C1	C5	147.657
C2	C4	C3	90.000	C2	C4	C12	122.343
C2	C9	C10	115.698	C2	C9	H17	123.429
C3	C1	C5	122.343	C3	C4	C12	147.657
C3	C8	C7	115.698	C3	C8	H16	123.429
C4	C2	C9	122.343	C4	C3	C8	147.657
C4	C12	C11	115.698	C4	C12	H20	123.429
C5	C6	C7	121.959	C5	C6	H14	119.078
C6	C5	H13	120.873	C6	C7	C8	121.959
C6	C7	H15	118.962	C7	C6	H14	118.962
C7	C8	H16	120.873	C8	C7	H15	119.078
C9	C10	C11	121.959	C9	C10	H18	119.078
C10	C9	H17	120.873	C10	C11	C12	121.959
C10	C11	H19	118.962	C11	C10	H18	118.962
C11	C12	H20	120.873	C12	C11	H19	119.078

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.017
2	C	0.017
3	C	0.017
4	C	0.017
5	C	-0.110
6	C	-0.102
7	C	-0.102
8	C	-0.110
9	C	-0.110
10	C	-0.102
11	C	-0.102
12	C	-0.110
13	H	0.091
14	H	0.104
15	H	0.104
16	H	0.091
17	H	0.091
18	H	0.104
19	H	0.104
20	H	0.091

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	-74.200	0.000	0.000
y	0.000	-59.959	0.000
z	0.000	0.000	-59.900

Traceless
	x	y	z
x	-14.271	0.000	0.000
y	0.000	7.091	0.000
z	0.000	0.000	7.180

Polar
3z²-r²	14.360
x²-y²	-14.241
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	8.827	0.000	0.000
y	0.000	19.793	0.000
z	0.000	0.000	32.186

<r²> (average value of r²) Å²

<r²>	555.999
(<r²>)^1/2	23.580

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)