CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-539.436535
Energy at 298.15K	-539.446837
HF Energy	-539.436535
Nuclear repulsion energy	767.036818

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3082	0.00
2	A_g	3212	3057	0.00
3	A_g	3203	3049	0.00
4	A_g	1630	1551	0.00
5	A_g	1538	1463	0.00
6	A_g	1471	1400	0.00
7	A_g	1311	1247	0.00
8	A_g	1194	1137	0.00
9	A_g	1047	996	0.00
10	A_g	774	737	0.00
11	A_g	638	607	0.00
12	A_g	401	381	0.00
13	A_u	1003	954	0.00
14	A_u	871	829	0.00
15	A_u	751	715	0.00
16	A_u	505	481	0.00
17	A_u	122	116	0.00
18	B_1g	979	932	0.00
19	B_1g	776	739	0.00
20	B_1g	490	466	0.00
21	B_1g	239	228	0.00
22	B_1u	3225	3070	51.50
23	B_1u	3207	3052	8.95
24	B_1u	3202	3047	14.12
25	B_1u	1702	1620	4.28
26	B_1u	1503	1431	1.22
27	B_1u	1352	1287	6.30
28	B_1u	1296	1234	5.58
29	B_1u	1180	1123	9.30
30	B_1u	917	873	1.86
31	B_1u	663	631	0.62
32	B_1u	235	223	1.57
33	B_2g	1003	955	0.00
34	B_2g	918	874	0.00
35	B_2g	850	809	0.00
36	B_2g	779	741	0.00
37	B_2g	591	562	0.00
38	B_2g	269	256	0.00
39	B_2u	3237	3081	49.63
40	B_2u	3211	3056	0.05
41	B_2u	1611	1533	7.29
42	B_2u	1496	1424	0.96
43	B_2u	1454	1384	2.14
44	B_2u	1408	1340	3.44
45	B_2u	1201	1143	2.50
46	B_2u	1171	1115	1.90
47	B_2u	1043	993	9.04
48	B_2u	834	794	0.05
49	B_2u	616	586	8.72
50	B_3g	3225	3070	0.00
51	B_3g	3207	3052	0.00
52	B_3g	1705	1622	0.00
53	B_3g	1651	1572	0.00
54	B_3g	1421	1353	0.00
55	B_3g	1302	1240	0.00
56	B_3g	1216	1158	0.00
57	B_3g	1139	1084	0.00
58	B_3g	928	884	0.00
59	B_3g	533	507	0.00
60	B_3g	393	374	0.00
61	B_3u	986	938	9.24
62	B_3u	907	863	70.87
63	B_3u	744	708	97.46
64	B_3u	481	458	26.53
65	B_3u	392	373	0.06
66	B_3u	93	88	1.51

Unscaled Zero Point Vibrational Energy (zpe) 42942.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 40872.8 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 mPW1PW91/6-31+G**

A	B	C
0.07186	0.01512	0.01249

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.473	1.404
C2	3.652	0.712
C3	3.652	-0.712
C4	2.473	-1.404
C5	-2.473	-1.404
C6	-3.652	-0.712
C7	-3.652	0.712
C8	-2.473	1.404
C9	0.000	1.401
C10	0.000	-1.401
C11	1.220	0.720
C12	1.220	-0.720
C13	-1.220	-0.720
C14	-1.220	0.720
H15	2.471	2.490
H16	4.596	1.245
H17	4.596	-1.245
H18	2.471	-2.490
H19	-2.471	-2.490
H20	-4.596	-1.245
H21	-4.596	1.245
H22	-2.471	2.490
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		1.3672	2.4220	2.8080	5.6872	6.4798	6.1636	4.9457	2.4728	3.7390	1.4271	2.4655	4.2604	3.7561	1.0858	2.1295	3.3953	3.8938	6.2934	7.5493	7.0710	5.0620	2.6997	4.6105
C2	1.3672		1.4233	2.4220	6.4798	7.4410	7.3036	6.1636	3.7162	4.2187	2.4314	2.8214	5.0782	4.8723	2.1344	1.0849	2.1729	3.4122	6.9096	8.4772	8.2655	6.3761	4.0606	4.8548
C3	2.4220	1.4233		1.3672	6.1636	7.3036	7.4410	6.4798	4.2187	3.7162	2.8214	2.4314	4.8723	5.0782	3.4122	2.1729	1.0849	2.1344	6.3761	8.2655	8.4772	6.9096	4.8548	4.0606
C4	2.8080	2.4220	1.3672		4.9457	6.1636	6.4798	5.6872	3.7390	2.4728	2.4655	1.4271	3.7561	4.2604	3.8938	3.3953	2.1295	1.0858	5.0620	7.0710	7.5493	6.2934	4.6105	2.6997
C5	5.6872	6.4798	6.1636	4.9457		1.3672	2.4220	2.8080	3.7390	2.4728	4.2604	3.7561	1.4271	2.4655	6.2934	7.5493	7.0710	5.0620	1.0858	2.1295	3.3953	3.8938	4.6105	2.6997
C6	6.4798	7.4410	7.3036	6.1636	1.3672		1.4233	2.4220	4.2187	3.7162	5.0782	4.8723	2.4314	2.8214	6.9096	8.4772	8.2655	6.3761	2.1344	1.0849	2.1729	3.4122	4.8548	4.0606
C7	6.1636	7.3036	7.4410	6.4798	2.4220	1.4233		1.3672	3.7162	4.2187	4.8723	5.0782	2.8214	2.4314	6.3761	8.2655	8.4772	6.9096	3.4122	2.1729	1.0849	2.1344	4.0606	4.8548
C8	4.9457	6.1636	6.4798	5.6872	2.8080	2.4220	1.3672		2.4728	3.7390	3.7561	4.2604	2.4655	1.4271	5.0620	7.0710	7.5493	6.2934	3.8938	3.3953	2.1295	1.0858	2.6997	4.6105
C9	2.4728	3.7162	4.2187	3.7390	3.7390	4.2187	3.7162	2.4728		2.8011	1.3975	2.4464	2.4464	1.3975	2.7007	4.5990	5.3035	4.6089	4.6089	5.3035	4.5990	2.7007	1.0868	3.8878
C10	3.7390	4.2187	3.7162	2.4728	2.4728	3.7162	4.2187	3.7390	2.8011		2.4464	1.3975	1.3975	2.4464	4.6089	5.3035	4.5990	2.7007	2.7007	4.5990	5.3035	4.6089	3.8878	1.0868
C11	1.4271	2.4314	2.8214	2.4655	4.2604	5.0782	4.8723	3.7561	1.3975	2.4464		1.4395	2.8338	2.4409	2.1675	3.4166	3.9062	3.4447	4.8919	6.1398	5.8406	4.0942	2.1480	3.4314
C12	2.4655	2.8214	2.4314	1.4271	3.7561	4.8723	5.0782	4.2604	2.4464	1.3975	1.4395		2.4409	2.8338	3.4447	3.9062	3.4166	2.1675	4.0942	5.8406	6.1398	4.8919	3.4314	2.1480
C13	4.2604	5.0782	4.8723	3.7561	1.4271	2.4314	2.8214	2.4655	2.4464	1.3975	2.8338	2.4409		1.4395	4.8919	6.1398	5.8406	4.0942	2.1675	3.4166	3.9062	3.4447	3.4314	2.1480
C14	3.7561	4.8723	5.0782	4.2604	2.4655	2.8214	2.4314	1.4271	1.3975	2.4464	2.4409	2.8338	1.4395		4.0942	5.8406	6.1398	4.8919	3.4447	3.9062	3.4166	2.1675	2.1480	3.4314
H15	1.0858	2.1344	3.4122	3.8938	6.2934	6.9096	6.3761	5.0620	2.7007	4.6089	2.1675	3.4447	4.8919	4.0942		2.4628	4.2973	4.9797	7.0162	7.9940	7.1765	4.9426	2.4713	5.5569
H16	2.1295	1.0849	2.1729	3.3953	7.5493	8.4772	8.2655	7.0710	4.5990	5.3035	3.4166	3.9062	6.1398	5.8406	2.4628		2.4904	4.2973	7.9940	9.5242	9.1928	7.1765	4.7613	5.9210
H17	3.3953	2.1729	1.0849	2.1295	7.0710	8.2655	8.4772	7.5493	5.3035	4.5990	3.9062	3.4166	5.8406	6.1398	4.2973	2.4904		2.4628	7.1765	9.1928	9.5242	7.9940	5.9210	4.7613
H18	3.8938	3.4122	2.1344	1.0858	5.0620	6.3761	6.9096	6.2934	4.6089	2.7007	3.4447	2.1675	4.0942	4.8919	4.9797	4.2973	2.4628		4.9426	7.1765	7.9940	7.0162	5.5569	2.4713
H19	6.2934	6.9096	6.3761	5.0620	1.0858	2.1344	3.4122	3.8938	4.6089	2.7007	4.8919	4.0942	2.1675	3.4447	7.0162	7.9940	7.1765	4.9426		2.4628	4.2973	4.9797	5.5569	2.4713
H20	7.5493	8.4772	8.2655	7.0710	2.1295	1.0849	2.1729	3.3953	5.3035	4.5990	6.1398	5.8406	3.4166	3.9062	7.9940	9.5242	9.1928	7.1765	2.4628		2.4904	4.2973	5.9210	4.7613
H21	7.0710	8.2655	8.4772	7.5493	3.3953	2.1729	1.0849	2.1295	4.5990	5.3035	5.8406	6.1398	3.9062	3.4166	7.1765	9.1928	9.5242	7.9940	4.2973	2.4904		2.4628	4.7613	5.9210
H22	5.0620	6.3761	6.9096	6.2934	3.8938	3.4122	2.1344	1.0858	2.7007	4.6089	4.0942	4.8919	3.4447	2.1675	4.9426	7.1765	7.9940	7.0162	4.9797	4.2973	2.4628		2.4713	5.5569
H23	2.6997	4.0606	4.8548	4.6105	4.6105	4.8548	4.0606	2.6997	1.0868	3.8878	2.1480	3.4314	3.4314	2.1480	2.4713	4.7613	5.9210	5.5569	5.5569	5.9210	4.7613	2.4713		4.9746
H24	4.6105	4.8548	4.0606	2.6997	2.6997	4.0606	4.8548	4.6105	3.8878	1.0868	3.4314	2.1480	2.1480	3.4314	5.5569	5.9210	4.7613	2.4713	2.4713	4.7613	5.9210	5.5569	4.9746

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.423	C1	C2	H16	120.118
C1	C11	C9	122.195	C1	C11	C12	118.651
C2	C1	C11	120.926	C2	C1	H15	120.503
C2	C3	C4	120.423	C2	C3	H17	119.459
C3	C2	H16	119.459	C3	C4	C12	120.926
C3	C4	H18	120.503	C4	C3	H17	120.118
C4	C12	C10	122.195	C4	C12	C11	118.651
C5	C6	C7	120.423	C5	C6	H20	120.118
C5	C13	C10	122.195	C5	C13	C14	118.651
C6	C5	C13	120.926	C6	C5	H19	120.503
C6	C7	C8	120.423	C6	C7	H21	119.459
C7	C6	H20	119.459	C7	C8	C14	120.926
C7	C8	H22	120.503	C8	C7	H21	120.118
C8	C14	C9	122.195	C8	C14	C13	118.651
C9	C11	C12	119.154	C9	C14	C13	119.154
C10	C12	C11	119.154	C10	C13	C14	119.154
C11	C1	H15	118.572	C11	C9	C14	121.693
C11	C9	H23	119.154	C12	C4	H18	118.572
C12	C10	C13	121.693	C12	C10	H24	119.154
C13	C5	H19	118.572	C13	C10	H24	119.154
C14	C8	H22	118.572	C14	C9	H23	119.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.345
2	C	-0.229
3	C	-0.229
4	C	-0.345
5	C	-0.345
6	C	-0.229
7	C	-0.229
8	C	-0.345
9	C	-0.082
10	C	-0.082
11	C	0.214
12	C	0.214
13	C	0.214
14	C	0.214
15	H	0.160
16	H	0.161
17	H	0.161
18	H	0.160
19	H	0.160
20	H	0.161
21	H	0.161
22	H	0.160
23	H	0.159
24	H	0.159

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	-88.643	0.000	0.000
y	0.000	-70.270	0.000
z	0.000	0.000	-70.595

Traceless
	x	y	z
x	-18.210	0.000	0.000
y	0.000	9.349	0.000
z	0.000	0.000	8.861

Polar
3z²-r²	17.723
x²-y²	-18.373
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	11.731	0.000	0.000
y	0.000	42.092	0.000
z	0.000	0.000	23.897

<r²> (average value of r²) Å²

<r²>	798.091
(<r²>)^1/2	28.250

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)