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	-539.420966
Energy at 298.15K	-539.431184
HF Energy	-539.420966
Nuclear repulsion energy	767.603789

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	3201	3081	0.00
2	A_g	3175	3057	0.00
3	A_g	3168	3050	0.00
4	A_g	1613	1553	0.00
5	A_g	1529	1472	0.00
6	A_g	1451	1397	0.00
7	A_g	1302	1253	0.00
8	A_g	1192	1148	0.00
9	A_g	1039	1001	0.00
10	A_g	768	740	0.00
11	A_g	638	615	0.00
12	A_g	399	384	0.00
13	A_u	983	946	0.00
14	A_u	861	829	0.00
15	A_u	754	726	0.00
16	A_u	502	483	0.00
17	A_u	121	116	0.00
18	B_1g	953	918	0.00
19	B_1g	765	736	0.00
20	B_1g	482	464	0.00
21	B_1g	234	226	0.00
22	B_1u	3188	3069	78.35
23	B_1u	3170	3052	17.55
24	B_1u	3166	3048	9.35
25	B_1u	1688	1625	6.48
26	B_1u	1496	1440	2.13
27	B_1u	1345	1294	6.43
28	B_1u	1293	1245	6.01
29	B_1u	1176	1132	8.15
30	B_1u	917	883	1.67
31	B_1u	661	636	0.57
32	B_1u	234	226	1.43
33	B_2g	984	947	0.00
34	B_2g	907	873	0.00
35	B_2g	839	808	0.00
36	B_2g	777	748	0.00
37	B_2g	590	568	0.00
38	B_2g	268	258	0.00
39	B_2u	3200	3081	76.36
40	B_2u	3174	3056	0.18
41	B_2u	1597	1537	6.18
42	B_2u	1490	1434	2.53
43	B_2u	1437	1383	1.17
44	B_2u	1397	1345	5.49
45	B_2u	1196	1151	2.33
46	B_2u	1167	1123	1.78
47	B_2u	1035	997	7.42
48	B_2u	828	797	0.02
49	B_2u	616	593	8.45
50	B_3g	3188	3069	0.00
51	B_3g	3169	3051	0.00
52	B_3g	1688	1625	0.00
53	B_3g	1639	1578	0.00
54	B_3g	1418	1365	0.00
55	B_3g	1300	1251	0.00
56	B_3g	1213	1168	0.00
57	B_3g	1132	1090	0.00
58	B_3g	928	893	0.00
59	B_3g	533	513	0.00
60	B_3g	393	378	0.00
61	B_3u	958	922	5.39
62	B_3u	885	852	68.96
63	B_3u	734	707	89.93
64	B_3u	478	460	27.55
65	B_3u	386	371	0.03
66	B_3u	91	88	1.59

Unscaled Zero Point Vibrational Energy (zpe) 42548.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 40961.4 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 B3PW91/6-311G*

A	B	C
0.07198	0.01514	0.01251

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	2.471	1.402
C2	3.649	0.711
C3	3.649	-0.711
C4	2.471	-1.402
C5	-2.471	-1.402
C6	-3.649	-0.711
C7	-3.649	0.711
C8	-2.471	1.402
C9	0.000	1.399
C10	0.000	-1.399
C11	1.220	0.720
C12	1.220	-0.720
C13	-1.220	-0.720
C14	-1.220	0.720
H15	2.471	2.489
H16	4.594	1.245
H17	4.594	-1.245
H18	2.471	-2.489
H19	-2.471	-2.489
H20	-4.594	-1.245
H21	-4.594	1.245
H22	-2.471	2.489
H23	0.000	2.487
H24	0.000	-2.487

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		1.3652	2.4190	2.8049	5.6833	6.4746	6.1590	4.9429	2.4715	3.7358	1.4257	2.4638	4.2578	3.7539	1.0868	2.1287	3.3931	3.8917	6.2910	7.5453	7.0675	5.0609	2.6988	4.6079
C2	1.3652		1.4217	2.4190	6.4746	7.4343	7.2971	6.1590	3.7129	4.2147	2.4287	2.8187	5.0742	4.8684	2.1327	1.0859	2.1721	3.4098	6.9061	8.4716	8.2601	6.3731	4.0577	4.8514
C3	2.4190	1.4217		1.3652	6.1590	7.2971	7.4343	6.4746	4.2147	3.7129	2.8187	2.4287	4.8684	5.0742	3.4098	2.1721	1.0859	2.1327	6.3731	8.2601	8.4716	6.9061	4.8514	4.0577
C4	2.8049	2.4190	1.3652		4.9429	6.1590	6.4746	5.6833	3.7358	2.4715	2.4638	1.4257	3.7539	4.2578	3.8917	3.3931	2.1287	1.0868	5.0609	7.0675	7.5453	6.2910	4.6079	2.6988
C5	5.6833	6.4746	6.1590	4.9429		1.3652	2.4190	2.8049	3.7358	2.4715	4.2578	3.7539	1.4257	2.4638	6.2910	7.5453	7.0675	5.0609	1.0868	2.1287	3.3931	3.8917	4.6079	2.6988
C6	6.4746	7.4343	7.2971	6.1590	1.3652		1.4217	2.4190	4.2147	3.7129	5.0742	4.8684	2.4287	2.8187	6.9061	8.4716	8.2601	6.3731	2.1327	1.0859	2.1721	3.4098	4.8514	4.0577
C7	6.1590	7.2971	7.4343	6.4746	2.4190	1.4217		1.3652	3.7129	4.2147	4.8684	5.0742	2.8187	2.4287	6.3731	8.2601	8.4716	6.9061	3.4098	2.1721	1.0859	2.1327	4.0577	4.8514
C8	4.9429	6.1590	6.4746	5.6833	2.8049	2.4190	1.3652		2.4715	3.7358	3.7539	4.2578	2.4638	1.4257	5.0609	7.0675	7.5453	6.2910	3.8917	3.3931	2.1287	1.0868	2.6988	4.6079
C9	2.4715	3.7129	4.2147	3.7358	3.7358	4.2147	3.7129	2.4715		2.7979	1.3962	2.4447	2.4447	1.3962	2.7012	4.5969	5.3006	4.6072	4.6072	5.3006	4.5969	2.7012	1.0877	3.8856
C10	3.7358	4.2147	3.7129	2.4715	2.4715	3.7129	4.2147	3.7358	2.7979		2.4447	1.3962	1.3962	2.4447	4.6072	5.3006	4.5969	2.7012	2.7012	4.5969	5.3006	4.6072	3.8856	1.0877
C11	1.4257	2.4287	2.8187	2.4638	4.2578	5.0742	4.8684	3.7539	1.3962	2.4447		1.4394	2.8326	2.4396	2.1674	3.4151	3.9045	3.4444	4.8910	6.1370	5.8378	4.0934	2.1471	3.4305
C12	2.4638	2.8187	2.4287	1.4257	3.7539	4.8684	5.0742	4.2578	2.4447	1.3962	1.4394		2.4396	2.8326	3.4444	3.9045	3.4151	2.1674	4.0934	5.8378	6.1370	4.8910	3.4305	2.1471
C13	4.2578	5.0742	4.8684	3.7539	1.4257	2.4287	2.8187	2.4638	2.4447	1.3962	2.8326	2.4396		1.4394	4.8910	6.1370	5.8378	4.0934	2.1674	3.4151	3.9045	3.4444	3.4305	2.1471
C14	3.7539	4.8684	5.0742	4.2578	2.4638	2.8187	2.4287	1.4257	1.3962	2.4447	2.4396	2.8326	1.4394		4.0934	5.8378	6.1370	4.8910	3.4444	3.9045	3.4151	2.1674	2.1471	3.4305
H15	1.0868	2.1327	3.4098	3.8917	6.2910	6.9061	6.3731	5.0609	2.7012	4.6072	2.1674	3.4444	4.8910	4.0934		2.4609	4.2951	4.9785	7.0154	7.9916	7.1745	4.9427	2.4714	5.5558
H16	2.1287	1.0859	2.1721	3.3931	7.5453	8.4716	8.2601	7.0675	4.5969	5.3006	3.4151	3.9045	6.1370	5.8378	2.4609		2.4891	4.2951	7.9916	9.5198	9.1886	7.1745	4.7592	5.9186
H17	3.3931	2.1721	1.0859	2.1287	7.0675	8.2601	8.4716	7.5453	5.3006	4.5969	3.9045	3.4151	5.8378	6.1370	4.2951	2.4891		2.4609	7.1745	9.1886	9.5198	7.9916	5.9186	4.7592
H18	3.8917	3.4098	2.1327	1.0868	5.0609	6.3731	6.9061	6.2910	4.6072	2.7012	3.4444	2.1674	4.0934	4.8910	4.9785	4.2951	2.4609		4.9427	7.1745	7.9916	7.0154	5.5558	2.4714
H19	6.2910	6.9061	6.3731	5.0609	1.0868	2.1327	3.4098	3.8917	4.6072	2.7012	4.8910	4.0934	2.1674	3.4444	7.0154	7.9916	7.1745	4.9427		2.4609	4.2951	4.9785	5.5558	2.4714
H20	7.5453	8.4716	8.2601	7.0675	2.1287	1.0859	2.1721	3.3931	5.3006	4.5969	6.1370	5.8378	3.4151	3.9045	7.9916	9.5198	9.1886	7.1745	2.4609		2.4891	4.2951	5.9186	4.7592
H21	7.0675	8.2601	8.4716	7.5453	3.3931	2.1721	1.0859	2.1287	4.5969	5.3006	5.8378	6.1370	3.9045	3.4151	7.1745	9.1886	9.5198	7.9916	4.2951	2.4891		2.4609	4.7592	5.9186
H22	5.0609	6.3731	6.9061	6.2910	3.8917	3.4098	2.1327	1.0868	2.7012	4.6072	4.0934	4.8910	3.4444	2.1674	4.9427	7.1745	7.9916	7.0154	4.9785	4.2951	2.4609		2.4714	5.5558
H23	2.6988	4.0577	4.8514	4.6079	4.6079	4.8514	4.0577	2.6988	1.0877	3.8856	2.1471	3.4305	3.4305	2.1471	2.4714	4.7592	5.9186	5.5558	5.5558	5.9186	4.7592	2.4714		4.9732
H24	4.6079	4.8514	4.0577	2.6988	2.6988	4.0577	4.8514	4.6079	3.8856	1.0877	3.4305	2.1471	2.1471	3.4305	5.5558	5.9186	4.7592	2.4714	2.4714	4.7592	5.9186	5.5558	4.9732

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.436	C1	C2	H16	120.127
C1	C11	C9	122.277	C1	C11	C12	118.612
C2	C1	C11	120.953	C2	C1	H15	120.440
C2	C3	C4	120.436	C2	C3	H17	119.437
C3	C2	H16	119.437	C3	C4	C12	120.953
C3	C4	H18	120.440	C4	C3	H17	120.127
C4	C12	C10	122.277	C4	C12	C11	118.612
C5	C6	C7	120.436	C5	C6	H20	120.127
C5	C13	C10	122.277	C5	C13	C14	118.612
C6	C5	C13	120.953	C6	C5	H19	120.440
C6	C7	C8	120.436	C6	C7	H21	119.437
C7	C6	H20	119.437	C7	C8	C14	120.953
C7	C8	H22	120.440	C8	C7	H21	120.127
C8	C14	C9	122.277	C8	C14	C13	118.612
C9	C11	C12	119.111	C9	C14	C13	119.111
C10	C12	C11	119.111	C10	C13	C14	119.111
C11	C1	H15	118.607	C11	C9	C14	121.778
C11	C9	H23	119.111	C12	C4	H18	118.607
C12	C10	C13	121.778	C12	C10	H24	119.111
C13	C5	H19	118.607	C13	C10	H24	119.111
C14	C8	H22	118.607	C14	C9	H23	119.111

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.208
2	C	-0.207
3	C	-0.207
4	C	-0.208
5	C	-0.208
6	C	-0.207
7	C	-0.207
8	C	-0.208
9	C	-0.224
10	C	-0.224
11	C	0.025
12	C	0.025
13	C	0.025
14	C	0.025
15	H	0.199
16	H	0.201
17	H	0.201
18	H	0.199
19	H	0.199
20	H	0.201
21	H	0.201
22	H	0.199
23	H	0.202
24	H	0.202

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	-88.255	0.000	0.000
y	0.000	-68.929	0.000
z	0.000	0.000	-69.779

Traceless
	x	y	z
x	-18.901	0.000	0.000
y	0.000	10.087	0.000
z	0.000	0.000	8.813

Polar
3z²-r²	17.627
x²-y²	-19.325
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	8.395	0.000	0.000
y	0.000	40.859	0.000
z	0.000	0.000	22.882

<r²> (average value of r²) Å²

<r²>	796.502
(<r²>)^1/2	28.222

All results from a given calculation for C₁₄H₁₀ (Anthracene)

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 C14H10 (Anthracene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)