CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-539.304400
Energy at 298.15K	-539.314595
HF Energy	-539.304400
Nuclear repulsion energy	768.291960

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3082	0.00
2	A_g	3201	3056	0.00
3	A_g	3192	3048	0.00
4	A_g	1629	1555	0.00
5	A_g	1537	1468	0.00
6	A_g	1471	1405	0.00
7	A_g	1312	1253	0.00
8	A_g	1190	1136	0.00
9	A_g	1047	1000	0.00
10	A_g	771	736	0.00
11	A_g	626	598	0.00
12	A_g	398	380	0.00
13	A_u	996	951	0.00
14	A_u	870	831	0.00
15	A_u	753	719	0.00
16	A_u	502	479	0.00
17	A_u	123	118	0.00
18	B_1g	967	923	0.00
19	B_1g	775	740	0.00
20	B_1g	484	463	0.00
21	B_1g	236	225	0.00
22	B_1u	3215	3070	55.43
23	B_1u	3196	3052	8.03
24	B_1u	3190	3046	17.63
25	B_1u	1705	1628	6.32
26	B_1u	1500	1432	1.26
27	B_1u	1348	1287	6.40
28	B_1u	1290	1231	7.23
29	B_1u	1176	1123	6.24
30	B_1u	908	867	1.54
31	B_1u	654	625	0.75
32	B_1u	226	216	1.22
33	B_2g	997	952	0.00
34	B_2g	914	872	0.00
35	B_2g	851	812	0.00
36	B_2g	775	740	0.00
37	B_2g	589	562	0.00
38	B_2g	271	258	0.00
39	B_2u	3228	3082	57.56
40	B_2u	3201	3056	0.16
41	B_2u	1612	1539	4.82
42	B_2u	1496	1429	1.68
43	B_2u	1453	1387	1.54
44	B_2u	1407	1344	3.39
45	B_2u	1199	1145	2.34
46	B_2u	1169	1117	1.32
47	B_2u	1043	996	4.73
48	B_2u	835	797	0.02
49	B_2u	607	579	8.37
50	B_3g	3215	3070	0.00
51	B_3g	3196	3052	0.00
52	B_3g	1706	1629	0.00
53	B_3g	1654	1579	0.00
54	B_3g	1417	1353	0.00
55	B_3g	1299	1240	0.00
56	B_3g	1213	1158	0.00
57	B_3g	1135	1084	0.00
58	B_3g	918	877	0.00
59	B_3g	523	499	0.00
60	B_3g	383	366	0.00
61	B_3u	972	928	5.72
62	B_3u	896	856	56.23
63	B_3u	744	711	64.26
64	B_3u	479	457	15.18
65	B_3u	385	368	0.08
66	B_3u	91	87	0.97

Unscaled Zero Point Vibrational Energy (zpe) 42793.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 40859.2 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 B1B95/6-31G**

A	B	C
0.07209	0.01517	0.01253

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

Geometric Data calculated at B1B95/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.469	1.402
C2	3.645	0.711
C3	3.645	-0.711
C4	2.469	-1.402
C5	-2.469	-1.402
C6	-3.645	-0.711
C7	-3.645	0.711
C8	-2.469	1.402
C9	0.000	1.398
C10	0.000	-1.398
C11	1.219	0.719
C12	1.219	-0.719
C13	-1.219	-0.719
C14	-1.219	0.719
H15	2.465	2.487
H16	4.590	1.243
H17	4.590	-1.243
H18	2.465	-2.487
H19	-2.465	-2.487
H20	-4.590	-1.243
H21	-4.590	1.243
H22	-2.465	2.487
H23	0.000	2.485
H24	0.000	-2.485

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		1.3645	2.4177	2.8032	5.6776	6.4685	6.1529	4.9374	2.4687	3.7325	1.4244	2.4615	4.2535	3.7500	1.0856	2.1271	3.3906	3.8888	6.2821	7.5379	7.0603	5.0518	2.6958	4.6039
C2	1.3645		1.4211	2.4177	6.4685	7.4278	7.2905	6.1529	3.7095	4.2111	2.4267	2.8163	5.0696	4.8639	2.1329	1.0846	2.1704	3.4086	6.8965	8.4638	8.2524	6.3634	4.0540	4.8473
C3	2.4177	1.4211		1.3645	6.1529	7.2905	7.4278	6.4685	4.2111	3.7095	2.8163	2.4267	4.8639	5.0696	3.4086	2.1704	1.0846	2.1329	6.3634	8.2524	8.4638	6.8965	4.8473	4.0540
C4	2.8032	2.4177	1.3645		4.9374	6.1529	6.4685	5.6776	3.7325	2.4687	2.4615	1.4244	3.7500	4.2535	3.8888	3.3906	2.1271	1.0856	5.0518	7.0603	7.5379	6.2821	4.6039	2.6958
C5	5.6776	6.4685	6.1529	4.9374		1.3645	2.4177	2.8032	3.7325	2.4687	4.2535	3.7500	1.4244	2.4615	6.2821	7.5379	7.0603	5.0518	1.0856	2.1271	3.3906	3.8888	4.6039	2.6958
C6	6.4685	7.4278	7.2905	6.1529	1.3645		1.4211	2.4177	4.2111	3.7095	5.0696	4.8639	2.4267	2.8163	6.8965	8.4638	8.2524	6.3634	2.1329	1.0846	2.1704	3.4086	4.8473	4.0540
C7	6.1529	7.2905	7.4278	6.4685	2.4177	1.4211		1.3645	3.7095	4.2111	4.8639	5.0696	2.8163	2.4267	6.3634	8.2524	8.4638	6.8965	3.4086	2.1704	1.0846	2.1329	4.0540	4.8473
C8	4.9374	6.1529	6.4685	5.6776	2.8032	2.4177	1.3645		2.4687	3.7325	3.7500	4.2535	2.4615	1.4244	5.0518	7.0603	7.5379	6.2821	3.8888	3.3906	2.1271	1.0856	2.6958	4.6039
C9	2.4687	3.7095	4.2111	3.7325	3.7325	4.2111	3.7095	2.4687		2.7959	1.3951	2.4425	2.4425	1.3951	2.6950	4.5925	5.2957	4.6012	4.6012	5.2957	4.5925	2.6950	1.0866	3.8825
C10	3.7325	4.2111	3.7095	2.4687	2.4687	3.7095	4.2111	3.7325	2.7959		2.4425	1.3951	1.3951	2.4425	4.6012	5.2957	4.5925	2.6950	2.6950	4.5925	5.2957	4.6012	3.8825	1.0866
C11	1.4244	2.4267	2.8163	2.4615	4.2535	5.0696	4.8639	3.7500	1.3951	2.4425		1.4376	2.8296	2.4372	2.1635	3.4119	3.9008	3.4398	4.8834	6.1310	5.8321	4.0861	2.1454	3.4273
C12	2.4615	2.8163	2.4267	1.4244	3.7500	4.8639	5.0696	4.2535	2.4425	1.3951	1.4376		2.4372	2.8296	3.4398	3.9008	3.4119	2.1635	4.0861	5.8321	6.1310	4.8834	3.4273	2.1454
C13	4.2535	5.0696	4.8639	3.7500	1.4244	2.4267	2.8163	2.4615	2.4425	1.3951	2.8296	2.4372		1.4376	4.8834	6.1310	5.8321	4.0861	2.1635	3.4119	3.9008	3.4398	3.4273	2.1454
C14	3.7500	4.8639	5.0696	4.2535	2.4615	2.8163	2.4267	1.4244	1.3951	2.4425	2.4372	2.8296	1.4376		4.0861	5.8321	6.1310	4.8834	3.4398	3.9008	3.4119	2.1635	2.1454	3.4273
H15	1.0856	2.1329	3.4086	3.8888	6.2821	6.8965	6.3634	5.0518	2.6950	4.6012	2.1635	3.4398	4.8834	4.0861		2.4620	4.2933	4.9743	7.0036	7.9806	7.1637	4.9301	2.4651	5.5492
H16	2.1271	1.0846	2.1704	3.3906	7.5379	8.4638	8.2524	7.0603	4.5925	5.2957	3.4119	3.9008	6.1310	5.8321	2.4620		2.4870	4.2933	7.9806	9.5107	9.1797	7.1637	4.7547	5.9131
H17	3.3906	2.1704	1.0846	2.1271	7.0603	8.2524	8.4638	7.5379	5.2957	4.5925	3.9008	3.4119	5.8321	6.1310	4.2933	2.4870		2.4620	7.1637	9.1797	9.5107	7.9806	5.9131	4.7547
H18	3.8888	3.4086	2.1329	1.0856	5.0518	6.3634	6.8965	6.2821	4.6012	2.6950	3.4398	2.1635	4.0861	4.8834	4.9743	4.2933	2.4620		4.9301	7.1637	7.9806	7.0036	5.5492	2.4651
H19	6.2821	6.8965	6.3634	5.0518	1.0856	2.1329	3.4086	3.8888	4.6012	2.6950	4.8834	4.0861	2.1635	3.4398	7.0036	7.9806	7.1637	4.9301		2.4620	4.2933	4.9743	5.5492	2.4651
H20	7.5379	8.4638	8.2524	7.0603	2.1271	1.0846	2.1704	3.3906	5.2957	4.5925	6.1310	5.8321	3.4119	3.9008	7.9806	9.5107	9.1797	7.1637	2.4620		2.4870	4.2933	5.9131	4.7547
H21	7.0603	8.2524	8.4638	7.5379	3.3906	2.1704	1.0846	2.1271	4.5925	5.2957	5.8321	6.1310	3.9008	3.4119	7.1637	9.1797	9.5107	7.9806	4.2933	2.4870		2.4620	4.7547	5.9131
H22	5.0518	6.3634	6.8965	6.2821	3.8888	3.4086	2.1329	1.0856	2.6950	4.6012	4.0861	4.8834	3.4398	2.1635	4.9301	7.1637	7.9806	7.0036	4.9743	4.2933	2.4620		2.4651	5.5492
H23	2.6958	4.0540	4.8473	4.6039	4.6039	4.8473	4.0540	2.6958	1.0866	3.8825	2.1454	3.4273	3.4273	2.1454	2.4651	4.7547	5.9131	5.5492	5.5492	5.9131	4.7547	2.4651		4.9690
H24	4.6039	4.8473	4.0540	2.6958	2.6958	4.0540	4.8473	4.6039	3.8825	1.0866	3.4273	2.1454	2.1454	3.4273	5.5492	5.9131	4.7547	2.4651	2.4651	4.7547	5.9131	5.5492	4.9690

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.428	C1	C2	H16	120.141
C1	C11	C9	122.225	C1	C11	C12	118.643
C2	C1	C11	120.929	C2	C1	H15	120.619
C2	C3	C4	120.428	C2	C3	H17	119.432
C3	C2	H16	119.432	C3	C4	C12	120.929
C3	C4	H18	120.619	C4	C3	H17	120.141
C4	C12	C10	122.225	C4	C12	C11	118.643
C5	C6	C7	120.428	C5	C6	H20	120.141
C5	C13	C10	122.225	C5	C13	C14	118.643
C6	C5	C13	120.929	C6	C5	H19	120.619
C6	C7	C8	120.428	C6	C7	H21	119.432
C7	C6	H20	119.432	C7	C8	C14	120.929
C7	C8	H22	120.619	C8	C7	H21	120.141
C8	C14	C9	122.225	C8	C14	C13	118.643
C9	C11	C12	119.131	C9	C14	C13	119.131
C10	C12	C11	119.131	C10	C13	C14	119.131
C11	C1	H15	118.452	C11	C9	C14	121.737
C11	C9	H23	119.131	C12	C4	H18	118.452
C12	C10	C13	121.737	C12	C10	H24	119.131
C13	C5	H19	118.452	C13	C10	H24	119.131
C14	C8	H22	118.452	C14	C9	H23	119.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.124
3	C	-0.124
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	C	-0.124
8	C	-0.124
9	C	-0.189
10	C	-0.189
11	C	0.066
12	C	0.066
13	C	0.066
14	C	0.066
15	H	0.110
16	H	0.112
17	H	0.112
18	H	0.110
19	H	0.110
20	H	0.112
21	H	0.112
22	H	0.110
23	H	0.108
24	H	0.108

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	-85.713	0.000	0.000
y	0.000	-68.719	0.000
z	0.000	0.000	-69.611

Traceless
	x	y	z
x	-16.548	0.000	0.000
y	0.000	8.943	0.000
z	0.000	0.000	7.606

Polar
3z²-r²	15.211
x²-y²	-16.994
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	6.696	0.000	0.000
y	0.000	39.416	0.000
z	0.000	0.000	22.246

<r²> (average value of r²) Å²

<r²>	794.428
(<r²>)^1/2	28.186

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)