CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-532.885365
Energy at 298.15K	-532.894994
HF Energy	-532.885365
Nuclear repulsion energy	760.485935

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3524	3098	0.00
2	A_g	3505	3081	0.00
3	A_g	3502	3078	0.00
4	A_g	1725	1516	0.00
5	A_g	1636	1438	0.00
6	A_g	1536	1350	0.00
7	A_g	1378	1211	0.00
8	A_g	1262	1109	0.00
9	A_g	1100	967	0.00
10	A_g	809	711	0.00
11	A_g	663	583	0.00
12	A_g	412	362	0.00
13	A_u	1069	940	0.00
14	A_u	923	812	0.00
15	A_u	793	697	0.00
16	A_u	522	459	0.00
17	A_u	129	114	0.00
18	B_1g	1048	921	0.00
19	B_1g	816	717	0.00
20	B_1g	503	442	0.00
21	B_1g	240	211	0.00
22	B_1u	3515	3090	8.67
23	B_1u	3501	3077	7.08
24	B_1u	3494	3071	18.39
25	B_1u	1811	1592	13.40
26	B_1u	1598	1404	3.33
27	B_1u	1431	1258	11.89
28	B_1u	1363	1198	9.12
29	B_1u	1245	1095	0.18
30	B_1u	961	845	1.37
31	B_1u	690	606	1.36
32	B_1u	243	213	0.69
33	B_2g	1069	940	0.00
34	B_2g	963	846	0.00
35	B_2g	916	805	0.00
36	B_2g	828	728	0.00
37	B_2g	620	545	0.00
38	B_2g	284	250	0.00
39	B_2u	3524	3097	21.24
40	B_2u	3502	3078	26.72
41	B_2u	1707	1500	2.34
42	B_2u	1591	1399	7.21
43	B_2u	1531	1346	0.01
44	B_2u	1432	1258	6.89
45	B_2u	1260	1108	0.55
46	B_2u	1219	1071	0.10
47	B_2u	1093	961	1.20
48	B_2u	868	763	2.89
49	B_2u	639	561	6.62
50	B_3g	3515	3090	0.00
51	B_3g	3495	3072	0.00
52	B_3g	1800	1582	0.00
53	B_3g	1758	1545	0.00
54	B_3g	1510	1328	0.00
55	B_3g	1366	1200	0.00
56	B_3g	1287	1131	0.00
57	B_3g	1201	1056	0.00
58	B_3g	969	852	0.00
59	B_3g	551	484	0.00
60	B_3g	405	356	0.00
61	B_3u	1050	923	2.04
62	B_3u	959	843	29.05
63	B_3u	787	692	36.22
64	B_3u	493	433	7.33
65	B_3u	395	347	0.02
66	B_3u	93	81	0.62

Unscaled Zero Point Vibrational Energy (zpe) 45811.7 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 40263.9 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/STO-3G

A	B	C
0.07064	0.01486	0.01228

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.499	1.416
C2	3.681	0.719
C3	3.681	-0.719
C4	2.499	-1.416
C5	-2.499	-1.416
C6	-3.681	-0.719
C7	-3.681	0.719
C8	-2.499	1.416
C9	0.000	1.414
C10	0.000	-1.414
C11	1.230	0.725
C12	1.230	-0.725
C13	-1.230	-0.725
C14	-1.230	0.725
H15	2.495	2.511
H16	4.638	1.251
H17	4.638	-1.251
H18	2.495	-2.511
H19	-2.495	-2.511
H20	-4.638	-1.251
H21	-4.638	1.251
H22	-2.495	2.511
H23	0.000	2.510
H24	0.000	-2.510

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		1.3719	2.4396	2.8315	5.7449	6.5384	6.2194	4.9987	2.4993	3.7755	1.4451	2.4887	4.3001	3.7929	1.0956	2.1453	3.4184	3.9270	6.3530	7.6195	7.1396	5.1126	2.7282	4.6535
C2	1.3719		1.4373	2.4396	6.5384	7.5008	7.3618	6.2194	3.7460	4.2541	2.4508	2.8444	5.1188	4.9110	2.1497	1.0954	2.1898	3.4409	6.9691	8.5492	8.3362	6.4303	4.0935	4.8960
C3	2.4396	1.4373		1.3719	6.2194	7.3618	7.5008	6.5384	4.2541	3.7460	2.8444	2.4508	4.9110	5.1188	3.4409	2.1898	1.0954	2.1497	6.4303	8.3362	8.5492	6.9691	4.8960	4.0935
C4	2.8315	2.4396	1.3719		4.9987	6.2194	6.5384	5.7449	3.7755	2.4993	2.4887	1.4451	3.7929	4.3001	3.9270	3.4184	2.1453	1.0956	5.1126	7.1396	7.6195	6.3530	4.6535	2.7282
C5	5.7449	6.5384	6.2194	4.9987		1.3719	2.4396	2.8315	3.7755	2.4993	4.3001	3.7929	1.4451	2.4887	6.3530	7.6195	7.1396	5.1126	1.0956	2.1453	3.4184	3.9270	4.6535	2.7282
C6	6.5384	7.5008	7.3618	6.2194	1.3719		1.4373	2.4396	4.2541	3.7460	5.1188	4.9110	2.4508	2.8444	6.9691	8.5492	8.3362	6.4303	2.1497	1.0954	2.1898	3.4409	4.8960	4.0935
C7	6.2194	7.3618	7.5008	6.5384	2.4396	1.4373		1.3719	3.7460	4.2541	4.9110	5.1188	2.8444	2.4508	6.4303	8.3362	8.5492	6.9691	3.4409	2.1898	1.0954	2.1497	4.0935	4.8960
C8	4.9987	6.2194	6.5384	5.7449	2.8315	2.4396	1.3719		2.4993	3.7755	3.7929	4.3001	2.4887	1.4451	5.1126	7.1396	7.6195	6.3530	3.9270	3.4184	2.1453	1.0956	2.7282	4.6535
C9	2.4993	3.7460	4.2541	3.7755	3.7755	4.2541	3.7460	2.4993		2.8280	1.4100	2.4674	2.4674	1.4100	2.7252	4.6412	5.3493	4.6509	4.6509	5.3493	4.6412	2.7252	1.0956	3.9237
C10	3.7755	4.2541	3.7460	2.4993	2.4993	3.7460	4.2541	3.7755	2.8280		2.4674	1.4100	1.4100	2.4674	4.6509	5.3493	4.6412	2.7252	2.7252	4.6412	5.3493	4.6509	3.9237	1.0956
C11	1.4451	2.4508	2.8444	2.4887	4.3001	5.1188	4.9110	3.7929	1.4100	2.4674		1.4499	2.8556	2.4602	2.1886	3.4486	3.9395	3.4745	4.9341	6.1921	5.8919	4.1308	2.1676	3.4606
C12	2.4887	2.8444	2.4508	1.4451	3.7929	4.9110	5.1188	4.3001	2.4674	1.4100	1.4499		2.4602	2.8556	3.4745	3.9395	3.4486	2.1886	4.1308	5.8919	6.1921	4.9341	3.4606	2.1676
C13	4.3001	5.1188	4.9110	3.7929	1.4451	2.4508	2.8444	2.4887	2.4674	1.4100	2.8556	2.4602		1.4499	4.9341	6.1921	5.8919	4.1308	2.1886	3.4486	3.9395	3.4745	3.4606	2.1676
C14	3.7929	4.9110	5.1188	4.3001	2.4887	2.8444	2.4508	1.4451	1.4100	2.4674	2.4602	2.8556	1.4499		4.1308	5.8919	6.1921	4.9341	3.4745	3.9395	3.4486	2.1886	2.1676	3.4606
H15	1.0956	2.1497	3.4409	3.9270	6.3530	6.9691	6.4303	5.1126	2.7252	4.6509	2.1886	3.4745	4.9341	4.1308		2.4870	4.3300	5.0226	7.0793	8.0641	7.2434	4.9890	2.4945	5.6064
H16	2.1453	1.0954	2.1898	3.4184	7.6195	8.5492	8.3362	7.1396	4.6412	5.3493	3.4486	3.9395	6.1921	5.8919	2.4870		2.5015	4.3300	8.0641	9.6080	9.2767	7.2434	4.8061	5.9711
H17	3.4184	2.1898	1.0954	2.1453	7.1396	8.3362	8.5492	7.6195	5.3493	4.6412	3.9395	3.4486	5.8919	6.1921	4.3300	2.5015		2.4870	7.2434	9.2767	9.6080	8.0641	5.9711	4.8061
H18	3.9270	3.4409	2.1497	1.0956	5.1126	6.4303	6.9691	6.3530	4.6509	2.7252	3.4745	2.1886	4.1308	4.9341	5.0226	4.3300	2.4870		4.9890	7.2434	8.0641	7.0793	5.6064	2.4945
H19	6.3530	6.9691	6.4303	5.1126	1.0956	2.1497	3.4409	3.9270	4.6509	2.7252	4.9341	4.1308	2.1886	3.4745	7.0793	8.0641	7.2434	4.9890		2.4870	4.3300	5.0226	5.6064	2.4945
H20	7.6195	8.5492	8.3362	7.1396	2.1453	1.0954	2.1898	3.4184	5.3493	4.6412	6.1921	5.8919	3.4486	3.9395	8.0641	9.6080	9.2767	7.2434	2.4870		2.5015	4.3300	5.9711	4.8061
H21	7.1396	8.3362	8.5492	7.6195	3.4184	2.1898	1.0954	2.1453	4.6412	5.3493	5.8919	6.1921	3.9395	3.4486	7.2434	9.2767	9.6080	8.0641	4.3300	2.5015		2.4870	4.8061	5.9711
H22	5.1126	6.4303	6.9691	6.3530	3.9270	3.4409	2.1497	1.0956	2.7252	4.6509	4.1308	4.9341	3.4745	2.1886	4.9890	7.2434	8.0641	7.0793	5.0226	4.3300	2.4870		2.4945	5.6064
H23	2.7282	4.0935	4.8960	4.6535	4.6535	4.8960	4.0935	2.7282	1.0956	3.9237	2.1676	3.4606	3.4606	2.1676	2.4945	4.8061	5.9711	5.6064	5.6064	5.9711	4.8061	2.4945		5.0193
H24	4.6535	4.8960	4.0935	2.7282	2.7282	4.0935	4.8960	4.6535	3.9237	1.0956	3.4606	2.1676	2.1676	3.4606	5.6064	5.9711	4.8061	2.4945	2.4945	4.8061	5.9711	5.6064	5.0193

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.540	C1	C2	H16	120.396
C1	C11	C9	122.184	C1	C11	C12	118.558
C2	C1	C11	120.902	C2	C1	H15	120.793
C2	C3	C4	120.540	C2	C3	H17	119.064
C3	C2	H16	119.064	C3	C4	C12	120.902
C3	C4	H18	120.793	C4	C3	H17	120.396
C4	C12	C10	122.184	C4	C12	C11	118.558
C5	C6	C7	120.540	C5	C6	H20	120.396
C5	C13	C10	122.184	C5	C13	C14	118.558
C6	C5	C13	120.902	C6	C5	H19	120.793
C6	C7	C8	120.540	C6	C7	H21	119.064
C7	C6	H20	119.064	C7	C8	C14	120.902
C7	C8	H22	120.793	C8	C7	H21	120.396
C8	C14	C9	122.184	C8	C14	C13	118.558
C9	C11	C12	119.257	C9	C14	C13	119.257
C10	C12	C11	119.257	C10	C13	C14	119.257
C11	C1	H15	118.305	C11	C9	C14	121.486
C11	C9	H23	119.257	C12	C4	H18	118.305
C12	C10	C13	121.486	C12	C10	H24	119.257
C13	C5	H19	118.305	C13	C10	H24	119.257
C14	C8	H22	118.305	C14	C9	H23	119.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.081
2	C	-0.084
3	C	-0.084
4	C	-0.081
5	C	-0.081
6	C	-0.084
7	C	-0.084
8	C	-0.081
9	C	-0.080
10	C	-0.080
11	C	-0.005
12	C	-0.005
13	C	-0.005
14	C	-0.005
15	H	0.084
16	H	0.085
17	H	0.085
18	H	0.084
19	H	0.084
20	H	0.085
21	H	0.085
22	H	0.084
23	H	0.083
24	H	0.083

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	-78.474	0.000	0.000
y	0.000	-66.960	0.000
z	0.000	0.000	-67.091

Traceless
	x	y	z
x	-11.448	0.000	0.000
y	0.000	5.822	0.000
z	0.000	0.000	5.626

Polar
3z²-r²	11.251
x²-y²	-11.513
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	2.162	0.000	0.000
y	0.000	28.791	0.000
z	0.000	0.000	15.385

<r²> (average value of r²) Å²

<r²>	807.794
(<r²>)^1/2	28.422

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: mPW1PW91/STO-3G

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)