CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-539.735140
Energy at 298.15K	-539.745474
HF Energy	-539.735140
Nuclear repulsion energy	777.252288

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3092	18.63
2	A₁	3192	3072	0.47
3	A₁	3181	3062	33.65
4	A₁	3176	3057	11.43
5	A₁	3165	3047	2.74
6	A₁	1660	1598	0.32
7	A₁	1645	1584	2.46
8	A₁	1566	1507	1.95
9	A₁	1476	1421	3.79
10	A₁	1454	1399	1.02
11	A₁	1376	1325	0.80
12	A₁	1328	1279	2.44
13	A₁	1269	1221	9.21
14	A₁	1226	1181	1.61
15	A₁	1188	1144	0.19
16	A₁	1175	1131	0.02
17	A₁	1118	1077	1.77
18	A₁	1064	1024	1.32
19	A₁	846	815	0.08
20	A₁	726	698	0.07
21	A₁	559	538	0.27
22	A₁	412	397	0.51
23	A₁	249	239	0.42
24	A₂	997	959	0.00
25	A₂	986	949	0.00
26	A₂	960	925	0.00
27	A₂	895	862	0.00
28	A₂	814	784	0.00
29	A₂	773	744	0.00
30	A₂	604	581	0.00
31	A₂	548	527	0.00
32	A₂	404	389	0.00
33	A₂	244	235	0.00
34	A₂	96	93	0.00
35	B₁	997	960	0.02
36	B₁	973	936	2.51
37	B₁	890	857	11.27
38	B₁	834	803	51.63
39	B₁	753	725	83.59
40	B₁	732	705	1.05
41	B₁	511	492	5.03
42	B₁	439	423	8.10
43	B₁	230	221	3.96
44	B₁	102	98	0.85
45	B₂	3199	3080	10.38
46	B₂	3189	3070	40.19
47	B₂	3175	3056	0.08
48	B₂	3166	3047	1.86
49	B₂	3161	3043	0.22
50	B₂	1656	1594	0.16
51	B₂	1609	1549	0.05
52	B₂	1539	1481	6.27
53	B₂	1496	1440	10.97
54	B₂	1451	1397	0.49
55	B₂	1368	1317	0.09
56	B₂	1309	1260	0.00
57	B₂	1245	1199	0.43
58	B₂	1191	1147	0.48
59	B₂	1168	1124	1.74
60	B₂	1063	1023	6.05
61	B₂	1022	984	2.29
62	B₂	891	858	2.02
63	B₂	729	702	2.11
64	B₂	634	610	5.19
65	B₂	507	488	0.96
66	B₂	448	431	1.82

Unscaled Zero Point Vibrational Energy (zpe) 42629.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 41035.3 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 B3LYP/Def2TZVPP

A	B	C
0.05425	0.01848	0.01378

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.676	2.084
C2	-0.676	2.084
C3	2.826	0.876
C4	1.417	0.860
C5	-1.417	0.860
C6	-2.826	0.876
C7	3.549	-0.292
C8	0.727	-0.381
C9	-0.727	-0.381
C10	-3.549	-0.292
C11	2.875	-1.521
C12	1.499	-1.561
C13	-1.499	-1.561
C14	-2.875	-1.521
H15	1.227	3.016
H16	-1.227	3.016
H17	3.334	1.832
H18	-3.334	1.832
H19	4.631	-0.268
H20	-4.631	-0.268
H21	3.440	-2.444
H22	1.012	-2.525
H23	-1.012	-2.525
H24	-3.440	-2.444

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		1.3528	2.4662	1.4307	2.4249	3.7053	3.7284	2.4656	2.8367	4.8480	4.2228	3.7373	4.2454	5.0608	1.0825	2.1195	2.6699	4.0188	4.6006	5.8047	5.3047	4.6209	4.9084	6.1194
C2	1.3528		3.7053	2.4249	1.4307	2.4662	4.8480	2.8367	2.4656	3.7284	5.0608	4.2454	3.7373	4.2228	2.1195	1.0825	4.0188	2.6699	5.8047	4.6006	6.1194	4.9084	4.6209	5.3047
C3	2.4662	3.7053		1.4097	4.2432	5.6528	1.3740	2.4466	3.7695	6.4817	2.3977	2.7755	4.9650	6.1850	2.6715	4.5838	1.0826	6.2346	2.1361	7.5441	3.3763	3.8542	5.1283	7.0913
C4	1.4307	2.4249	1.4097		2.8335	4.2432	2.4238	1.4195	2.4772	5.0978	2.7921	2.4228	3.7901	4.9081	2.1645	3.4117	2.1501	4.8496	3.4058	6.1515	3.8740	3.4085	4.1659	5.8737
C5	2.4249	1.4307	4.2432	2.8335		1.4097	5.0978	2.4772	1.4195	2.4238	4.9081	3.7901	2.4228	2.7921	3.4117	2.1645	4.8496	2.1501	6.1515	3.4058	5.8737	4.1659	3.4085	3.8740
C6	3.7053	2.4662	5.6528	4.2432	1.4097		6.4817	3.7695	2.4466	1.3740	6.1850	4.9650	2.7755	2.3977	4.5838	2.6715	6.2346	1.0826	7.5441	2.1361	7.0913	5.1283	3.8542	3.3763
C7	3.7284	4.8480	1.3740	2.4238	5.0978	6.4817		2.8232	4.2774	7.0983	1.4014	2.4111	5.2053	6.5407	4.0420	5.8103	2.1354	7.2040	1.0817	8.1797	2.1544	3.3790	5.0783	7.3125
C8	2.4656	2.8367	2.4466	1.4195	2.4772	3.7695	2.8232		1.4547	4.2774	2.4317	1.4105	2.5201	3.7786	3.4336	3.9192	3.4197	4.6255	3.9048	5.3590	3.4078	2.1625	2.7607	4.6498
C9	2.8367	2.4656	3.7695	2.4772	1.4195	2.4466	4.2774	1.4547		2.8232	3.7786	2.5201	1.4105	2.4317	3.9192	3.4336	4.6255	3.4197	5.3590	3.9048	4.6498	2.7607	2.1625	3.4078
C10	4.8480	3.7284	6.4817	5.0978	2.4238	1.3740	7.0983	4.2774	2.8232		6.5407	5.2053	2.4111	1.4014	5.8103	4.0420	7.2040	2.1354	8.1797	1.0817	7.3125	5.0783	3.3790	2.1544
C11	4.2228	5.0608	2.3977	2.7921	4.9081	6.1850	1.4014	2.4317	3.7786	6.5407		1.3767	4.3744	5.7503	4.8272	6.1168	3.3845	7.0571	2.1570	7.6096	1.0819	2.1159	4.0149	6.3819
C12	3.7373	4.2454	2.7755	2.4228	3.7901	4.9650	2.4111	1.4105	2.5201	5.2053	1.3767		2.9982	4.3744	4.5856	5.3279	3.8581	5.9059	3.3882	6.2647	2.1319	1.0791	2.6897	5.0170
C13	4.2454	3.7373	4.9650	3.7901	2.4228	2.7755	5.2053	2.5201	1.4105	2.4111	4.3744	2.9982		1.3767	5.3279	4.5856	5.9059	3.8581	6.2647	3.3882	5.0170	2.6897	1.0791	2.1319
C14	5.0608	4.2228	6.1850	4.9081	2.7921	2.3977	6.5407	3.7786	2.4317	1.4014	5.7503	4.3744	1.3767		6.1168	4.8272	7.0571	3.3845	7.6096	2.1570	6.3819	4.0149	2.1159	1.0819
H15	1.0825	2.1195	2.6715	2.1645	3.4117	4.5838	4.0420	3.4336	3.9192	5.8103	4.8272	4.5856	5.3279	6.1168		2.4544	2.4171	4.7128	4.7292	6.7153	5.8914	5.5448	5.9761	7.1828
H16	2.1195	1.0825	4.5838	3.4117	2.1645	2.6715	5.8103	3.9192	3.4336	4.0420	6.1168	5.3279	4.5856	4.8272	2.4544		4.7128	2.4171	6.7153	4.7292	7.1828	5.9761	5.5448	5.8914
H17	2.6699	4.0188	1.0826	2.1501	4.8496	6.2346	2.1354	3.4197	4.6255	7.2040	3.3845	3.8581	5.9059	7.0571	2.4171	4.7128		6.6689	2.4675	8.2371	4.2774	4.9369	6.1542	8.0109
H18	4.0188	2.6699	6.2346	4.8496	2.1501	1.0826	7.2040	4.6255	3.4197	2.1354	7.0571	5.9059	3.8581	3.3845	4.7128	2.4171	6.6689		8.2371	2.4675	8.0109	6.1542	4.9369	4.2774
H19	4.6006	5.8047	2.1361	3.4058	6.1515	7.5441	1.0817	3.9048	5.3590	8.1797	2.1570	3.3882	6.2647	7.6096	4.7292	6.7153	2.4675	8.2371		9.2610	2.4809	4.2644	6.0774	8.3585
H20	5.8047	4.6006	7.5441	6.1515	3.4058	2.1361	8.1797	5.3590	3.9048	1.0817	7.6096	6.2647	3.3882	2.1570	6.7153	4.7292	8.2371	2.4675	9.2610		8.3585	6.0774	4.2644	2.4809
H21	5.3047	6.1194	3.3763	3.8740	5.8737	7.0913	2.1544	3.4078	4.6498	7.3125	1.0819	2.1319	5.0170	6.3819	5.8914	7.1828	4.2774	8.0109	2.4809	8.3585		2.4287	4.4527	6.8794
H22	4.6209	4.9084	3.8542	3.4085	4.1659	5.1283	3.3790	2.1625	2.7607	5.0783	2.1159	1.0791	2.6897	4.0149	5.5448	5.9761	4.9369	6.1542	4.2644	6.0774	2.4287		2.0246	4.4527
H23	4.9084	4.6209	5.1283	4.1659	3.4085	3.8542	5.0783	2.7607	2.1625	3.3790	4.0149	2.6897	1.0791	2.1159	5.9761	5.5448	6.1542	4.9369	6.0774	4.2644	4.4527	2.0246		2.4287
H24	6.1194	5.3047	7.0913	5.8737	3.8740	3.3763	7.3125	4.6498	3.4078	2.1544	6.3819	5.0170	2.1319	1.0819	7.1828	5.8914	8.0109	4.2774	8.3585	2.4809	6.8794	4.4527	2.4287

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.163	C1	C2	H16	120.584
C1	C4	C3	120.505	C1	C4	C8	119.780
C2	C1	C4	121.163	C2	C1	H15	120.584
C2	C5	C6	120.505	C2	C5	C9	119.780
C3	C4	C8	119.715	C3	C7	C11	119.515
C3	C7	H19	120.424	C4	C1	H15	118.254
C4	C3	C7	121.080	C4	C3	H17	118.643
C4	C8	C9	119.058	C4	C8	C12	117.769
C5	C2	H16	118.254	C5	C6	C10	121.080
C5	C6	H18	118.643	C5	C9	C8	119.058
C5	C9	C13	117.769	C6	C5	C9	119.715
C6	C10	C14	119.515	C6	C10	H20	120.424
C7	C3	H17	120.276	C7	C11	C12	120.429
C7	C11	H21	119.801	C8	C9	C13	123.173
C8	C12	C11	121.492	C8	C12	H22	120.012
C9	C8	C12	123.173	C9	C13	C14	121.492
C9	C13	H23	120.012	C10	C6	H18	120.276
C10	C14	C13	120.429	C10	C14	H24	119.801
C11	C7	H19	120.061	C11	C12	H22	118.495
C12	C11	H21	119.771	C13	C14	H24	119.771
C14	C10	H20	120.061	C14	C13	H23	118.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	-0.110
3	C	-0.095
4	C	-0.015
5	C	-0.015
6	C	-0.095
7	C	-0.128
8	C	0.021
9	C	0.021
10	C	-0.128
11	C	-0.115
12	C	-0.156
13	C	-0.156
14	C	-0.115
15	H	0.116
16	H	0.116
17	H	0.116
18	H	0.116
19	H	0.126
20	H	0.126
21	H	0.126
22	H	0.115
23	H	0.115
24	H	0.126

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	-0.020	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-87.897	0.000	0.000
y	0.000	-71.930	0.000
z	0.000	0.000	-72.093

Traceless
	x	y	z
x	-15.885	0.000	0.000
y	0.000	8.065	0.000
z	0.000	0.000	7.820

Polar
3z²-r²	15.640
x²-y²	-15.967
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	11.632	0.000	0.000
y	0.000	37.356	0.000
z	0.000	0.000	25.457

<r²> (average value of r²) Å²

<r²>	730.992
(<r²>)^1/2	27.037

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: B3LYP/Def2TZVPP

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 (Phenanthrene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)