CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-539.207910
Energy at 298.15K	-539.218402
HF Energy	-539.207910
Nuclear repulsion energy	764.779202

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3099	0.00
2	A_g	3204	3069	0.00
3	A_g	3197	3062	0.00
4	A_g	1624	1556	0.00
5	A_g	1548	1483	0.00
6	A_g	1471	1408	0.00
7	A_g	1328	1271	0.00
8	A_g	1225	1173	0.00
9	A_g	1054	1009	0.00
10	A_g	778	745	0.00
11	A_g	657	629	0.00
12	A_g	406	389	0.00
13	A_u	1029	985	0.00
14	A_u	893	855	0.00
15	A_u	773	740	0.00
16	A_u	516	494	0.00
17	A_u	125	120	0.00
18	B_1g	994	952	0.00
19	B_1g	792	758	0.00
20	B_1g	495	474	0.00
21	B_1g	242	232	0.00
22	B_1u	3220	3084	69.30
23	B_1u	3199	3064	13.50
24	B_1u	3195	3060	13.29
25	B_1u	1701	1629	7.15
26	B_1u	1517	1453	2.68
27	B_1u	1365	1307	3.67
28	B_1u	1325	1268	9.29
29	B_1u	1201	1150	6.89
30	B_1u	939	899	1.53
31	B_1u	676	647	0.45
32	B_1u	239	229	1.32
33	B_2g	1031	987	0.00
34	B_2g	949	909	0.00
35	B_2g	870	833	0.00
36	B_2g	796	762	0.00
37	B_2g	605	579	0.00
38	B_2g	276	264	0.00
39	B_2u	3235	3098	81.92
40	B_2u	3203	3068	0.01
41	B_2u	1612	1543	6.22
42	B_2u	1513	1449	4.21
43	B_2u	1465	1403	0.46
44	B_2u	1419	1359	4.03
45	B_2u	1221	1169	3.96
46	B_2u	1210	1158	2.14
47	B_2u	1050	1005	4.84
48	B_2u	835	799	0.02
49	B_2u	633	607	7.76
50	B_3g	3220	3083	0.00
51	B_3g	3199	3063	0.00
52	B_3g	1703	1631	0.00
53	B_3g	1653	1583	0.00
54	B_3g	1448	1387	0.00
55	B_3g	1331	1275	0.00
56	B_3g	1247	1195	0.00
57	B_3g	1149	1100	0.00
58	B_3g	950	910	0.00
59	B_3g	547	524	0.00
60	B_3g	402	385	0.00
61	B_3u	1001	959	13.12
62	B_3u	922	883	80.32
63	B_3u	759	727	92.69
64	B_3u	490	469	22.42
65	B_3u	393	376	0.07
66	B_3u	95	91	1.29

Unscaled Zero Point Vibrational Energy (zpe) 43293.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 41461.7 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

A	B	C
0.07146	0.01503	0.01241

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

Geometric Data calculated at B3PW91/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.480	1.408
C2	3.664	0.713
C3	3.664	-0.713
C4	2.480	-1.408
C5	-2.480	-1.408
C6	-3.664	-0.713
C7	-3.664	0.713
C8	-2.480	1.408
C9	0.000	1.405
C10	0.000	-1.405
C11	1.225	0.723
C12	1.225	-0.723
C13	-1.225	-0.723
C14	-1.225	0.723
H15	2.478	2.495
H16	4.610	1.245
H17	4.610	-1.245
H18	2.478	-2.495
H19	-2.478	-2.495
H20	-4.610	-1.245
H21	-4.610	1.245
H22	-2.478	2.495
H23	0.000	2.492
H24	0.000	-2.492

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		1.3724	2.4291	2.8163	5.7042	6.4998	6.1831	4.9605	2.4802	3.7504	1.4304	2.4734	4.2740	3.7677	1.0866	2.1357	3.4024	3.9029	6.3097	7.5702	7.0918	5.0755	2.7069	4.6224
C2	1.3724		1.4264	2.4291	6.4998	7.4648	7.3273	6.1831	3.7284	4.2319	2.4390	2.8304	5.0948	4.8883	2.1402	1.0855	2.1752	3.4201	6.9286	8.5020	8.2904	6.3944	4.0729	4.8681
C3	2.4291	1.4264		1.3724	6.1831	7.3273	7.4648	6.4998	4.2319	3.7284	2.8304	2.4390	4.8883	5.0948	3.4201	2.1752	1.0855	2.1402	6.3944	8.2904	8.5020	6.9286	4.8681	4.0729
C4	2.8163	2.4291	1.3724		4.9605	6.1831	6.4998	5.7042	3.7504	2.4802	2.4734	1.4304	3.7677	4.2740	3.9029	3.4024	2.1357	1.0866	5.0755	7.0918	7.5702	6.3097	4.6224	2.7069
C5	5.7042	6.4998	6.1831	4.9605		1.3724	2.4291	2.8163	3.7504	2.4802	4.2740	3.7677	1.4304	2.4734	6.3097	7.5702	7.0918	5.0755	1.0866	2.1357	3.4024	3.9029	4.6224	2.7069
C6	6.4998	7.4648	7.3273	6.1831	1.3724		1.4264	2.4291	4.2319	3.7284	5.0948	4.8883	2.4390	2.8304	6.9286	8.5020	8.2904	6.3944	2.1402	1.0855	2.1752	3.4201	4.8681	4.0729
C7	6.1831	7.3273	7.4648	6.4998	2.4291	1.4264		1.3724	3.7284	4.2319	4.8883	5.0948	2.8304	2.4390	6.3944	8.2904	8.5020	6.9286	3.4201	2.1752	1.0855	2.1402	4.0729	4.8681
C8	4.9605	6.1831	6.4998	5.7042	2.8163	2.4291	1.3724		2.4802	3.7504	3.7677	4.2740	2.4734	1.4304	5.0755	7.0918	7.5702	6.3097	3.9029	3.4024	2.1357	1.0866	2.7069	4.6224
C9	2.4802	3.7284	4.2319	3.7504	3.7504	4.2319	3.7284	2.4802		2.8100	1.4018	2.4551	2.4551	1.4018	2.7067	4.6124	5.3174	4.6202	4.6202	5.3174	4.6124	2.7067	1.0875	3.8975
C10	3.7504	4.2319	3.7284	2.4802	2.4802	3.7284	4.2319	3.7504	2.8100		2.4551	1.4018	1.4018	2.4551	4.6202	5.3174	4.6124	2.7067	2.7067	4.6124	5.3174	4.6202	3.8975	1.0875
C11	1.4304	2.4390	2.8304	2.4734	4.2740	5.0948	4.8883	3.7677	1.4018	2.4551		1.4457	2.8441	2.4493	2.1701	3.4252	3.9157	3.4529	4.9050	6.1574	5.8577	4.1044	2.1520	3.4406
C12	2.4734	2.8304	2.4390	1.4304	3.7677	4.8883	5.0948	4.2740	2.4551	1.4018	1.4457		2.4493	2.8441	3.4529	3.9157	3.4252	2.1701	4.1044	5.8577	6.1574	4.9050	3.4406	2.1520
C13	4.2740	5.0948	4.8883	3.7677	1.4304	2.4390	2.8304	2.4734	2.4551	1.4018	2.8441	2.4493		1.4457	4.9050	6.1574	5.8577	4.1044	2.1701	3.4252	3.9157	3.4529	3.4406	2.1520
C14	3.7677	4.8883	5.0948	4.2740	2.4734	2.8304	2.4390	1.4304	1.4018	2.4551	2.4493	2.8441	1.4457		4.1044	5.8577	6.1574	4.9050	3.4529	3.9157	3.4252	2.1701	2.1520	3.4406
H15	1.0866	2.1402	3.4201	3.9029	6.3097	6.9286	6.3944	5.0755	2.7067	4.6202	2.1701	3.4529	4.9050	4.1044		2.4711	4.3052	4.9895	7.0320	8.0137	7.1965	4.9552	2.4776	5.5687
H16	2.1357	1.0855	2.1752	3.4024	7.5702	8.5020	8.2904	7.0918	4.6124	5.3174	3.4252	3.9157	6.1574	5.8577	2.4711		2.4910	4.3052	8.0137	9.5500	9.2194	7.1965	4.7754	5.9348
H17	3.4024	2.1752	1.0855	2.1357	7.0918	8.2904	8.5020	7.5702	5.3174	4.6124	3.9157	3.4252	5.8577	6.1574	4.3052	2.4910		2.4711	7.1965	9.2194	9.5500	8.0137	5.9348	4.7754
H18	3.9029	3.4201	2.1402	1.0866	5.0755	6.3944	6.9286	6.3097	4.6202	2.7067	3.4529	2.1701	4.1044	4.9050	4.9895	4.3052	2.4711		4.9552	7.1965	8.0137	7.0320	5.5687	2.4776
H19	6.3097	6.9286	6.3944	5.0755	1.0866	2.1402	3.4201	3.9029	4.6202	2.7067	4.9050	4.1044	2.1701	3.4529	7.0320	8.0137	7.1965	4.9552		2.4711	4.3052	4.9895	5.5687	2.4776
H20	7.5702	8.5020	8.2904	7.0918	2.1357	1.0855	2.1752	3.4024	5.3174	4.6124	6.1574	5.8577	3.4252	3.9157	8.0137	9.5500	9.2194	7.1965	2.4711		2.4910	4.3052	5.9348	4.7754
H21	7.0918	8.2904	8.5020	7.5702	3.4024	2.1752	1.0855	2.1357	4.6124	5.3174	5.8577	6.1574	3.9157	3.4252	7.1965	9.2194	9.5500	8.0137	4.3052	2.4910		2.4711	4.7754	5.9348
H22	5.0755	6.3944	6.9286	6.3097	3.9029	3.4201	2.1402	1.0866	2.7067	4.6202	4.1044	4.9050	3.4529	2.1701	4.9552	7.1965	8.0137	7.0320	4.9895	4.3052	2.4711		2.4776	5.5687
H23	2.7069	4.0729	4.8681	4.6224	4.6224	4.8681	4.0729	2.7069	1.0875	3.8975	2.1520	3.4406	3.4406	2.1520	2.4776	4.7754	5.9348	5.5687	5.5687	5.9348	4.7754	2.4776		4.9849
H24	4.6224	4.8681	4.0729	2.7069	2.7069	4.0729	4.8681	4.6224	3.8975	1.0875	3.4406	2.1520	2.1520	3.4406	5.5687	5.9348	4.7754	2.4776	2.4776	4.7754	5.9348	5.5687	4.9849

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.424	C1	C2	H16	120.211
C1	C11	C9	122.256	C1	C11	C12	118.625
C2	C1	C11	120.951	C2	C1	H15	120.563
C2	C3	C4	120.424	C2	C3	H17	119.365
C3	C2	H16	119.365	C3	C4	C12	120.951
C3	C4	H18	120.563	C4	C3	H17	120.211
C4	C12	C10	122.256	C4	C12	C11	118.625
C5	C6	C7	120.424	C5	C6	H20	120.211
C5	C13	C10	122.256	C5	C13	C14	118.625
C6	C5	C13	120.951	C6	C5	H19	120.563
C6	C7	C8	120.424	C6	C7	H21	119.365
C7	C6	H20	119.365	C7	C8	C14	120.951
C7	C8	H22	120.563	C8	C7	H21	120.211
C8	C14	C9	122.256	C8	C14	C13	118.625
C9	C11	C12	119.119	C9	C14	C13	119.119
C10	C12	C11	119.119	C10	C13	C14	119.119
C11	C1	H15	118.486	C11	C9	C14	121.761
C11	C9	H23	119.119	C12	C4	H18	118.486
C12	C10	C13	121.761	C12	C10	H24	119.119
C13	C5	H19	118.486	C13	C10	H24	119.119
C14	C8	H22	118.486	C14	C9	H23	119.119

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.168
2	C	-0.172
3	C	-0.172
4	C	-0.168
5	C	-0.168
6	C	-0.172
7	C	-0.172
8	C	-0.168
9	C	-0.228
10	C	-0.228
11	C	0.045
12	C	0.045
13	C	0.045
14	C	0.045
15	H	0.164
16	H	0.161
17	H	0.161
18	H	0.164
19	H	0.164
20	H	0.161
21	H	0.161
22	H	0.164
23	H	0.166
24	H	0.166

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	-86.926	0.000	0.000
y	0.000	-68.851	0.000
z	0.000	0.000	-69.579

Traceless
	x	y	z
x	-17.712	0.000	0.000
y	0.000	9.401	0.000
z	0.000	0.000	8.310

Polar
3z²-r²	16.620
x²-y²	-18.075
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	6.009	0.000	0.000
y	0.000	39.120	0.000
z	0.000	0.000	22.047

<r²> (average value of r²) Å²

<r²>	801.785
(<r²>)^1/2	28.316

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)