CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-539.624403
Energy at 298.15K	-539.634562
HF Energy	-539.624403
Nuclear repulsion energy	775.388317

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3090	29.78
2	A₁	3190	3078	6.76
3	A₁	3178	3066	40.73
4	A₁	3173	3062	10.98
5	A₁	3160	3050	7.94
6	A₁	1652	1594	0.48
7	A₁	1638	1581	3.63
8	A₁	1559	1505	1.67
9	A₁	1467	1416	2.92
10	A₁	1449	1399	1.32
11	A₁	1384	1335	1.28
12	A₁	1323	1277	1.91
13	A₁	1263	1219	10.85
14	A₁	1232	1189	1.95
15	A₁	1181	1139	0.30
16	A₁	1173	1132	0.04
17	A₁	1105	1066	1.04
18	A₁	1061	1024	0.72
19	A₁	832	803	0.08
20	A₁	713	688	0.05
21	A₁	545	526	0.29
22	A₁	404	390	0.40
23	A₁	240	232	0.28
24	A₂	976	942	0.00
25	A₂	957	924	0.00
26	A₂	930	897	0.00
27	A₂	881	850	0.00
28	A₂	808	780	0.00
29	A₂	770	743	0.00
30	A₂	595	574	0.00
31	A₂	540	521	0.00
32	A₂	395	381	0.00
33	A₂	241	232	0.00
34	A₂	95	92	0.00
35	B₁	978	944	0.01
36	B₁	945	912	2.07
37	B₁	888	856	8.15
38	B₁	835	806	43.52
39	B₁	754	727	55.51
40	B₁	727	702	1.74
41	B₁	503	485	2.99
42	B₁	433	417	4.37
43	B₁	229	221	2.49
44	B₁	100	97	0.61
45	B₂	3197	3085	36.72
46	B₂	3185	3074	34.51
47	B₂	3171	3060	0.01
48	B₂	3161	3050	3.65
49	B₂	3157	3046	0.77
50	B₂	1648	1591	0.36
51	B₂	1601	1545	0.08
52	B₂	1531	1477	6.04
53	B₂	1486	1434	12.07
54	B₂	1441	1391	0.31
55	B₂	1381	1333	0.15
56	B₂	1293	1248	0.01
57	B₂	1241	1197	0.29
58	B₂	1182	1141	0.47
59	B₂	1161	1120	1.27
60	B₂	1057	1020	4.18
61	B₂	1007	972	1.05
62	B₂	878	847	1.44
63	B₂	716	691	2.10
64	B₂	616	594	5.35
65	B₂	493	476	0.51
66	B₂	436	421	1.87

Unscaled Zero Point Vibrational Energy (zpe) 42370.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40887.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.05398	0.01840	0.01372

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.679	2.097
C2	-0.679	2.097
C3	2.836	0.877
C4	1.421	0.865
C5	-1.421	0.865
C6	-2.836	0.877
C7	3.556	-0.299
C8	0.728	-0.376
C9	-0.728	-0.376
C10	-3.556	-0.299
C11	2.873	-1.532
C12	1.492	-1.566
C13	-1.492	-1.566
C14	-2.873	-1.532
H15	1.238	3.029
H16	-1.238	3.029
H17	3.346	1.837
H18	-3.346	1.837
H19	4.642	-0.280
H20	-4.642	-0.280
H21	3.436	-2.460
H22	0.991	-2.528
H23	-0.991	-2.528
H24	-3.436	-2.460

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		1.3575	2.4779	1.4385	2.4345	3.7201	3.7445	2.4731	2.8448	4.8659	4.2405	3.7521	4.2579	5.0777	1.0867	2.1313	2.6796	4.0328	4.6214	5.8275	5.3262	4.6353	4.9169	6.1399
C2	1.3575		3.7201	2.4345	1.4385	2.4779	4.8659	2.8448	2.4731	3.7445	5.0777	4.2579	3.7521	4.2405	2.1313	1.0867	4.0328	2.6796	5.8275	4.6214	6.1399	4.9169	4.6353	5.3262
C3	2.4779	3.7201		1.4149	4.2568	5.6716	1.3795	2.4521	3.7778	6.4996	2.4092	2.7883	4.9702	6.1966	2.6796	4.6070	1.0867	6.2556	2.1452	7.5668	3.3910	3.8732	5.1223	7.1047
C4	1.4385	2.4345	1.4149		2.8418	4.2568	2.4319	1.4208	2.4813	5.1116	2.8020	2.4316	3.7941	4.9176	2.1716	3.4283	2.1565	4.8648	3.4184	6.1700	3.8878	3.4198	4.1623	5.8860
C5	2.4345	1.4385	4.2568	2.8418		1.4149	5.1116	2.4813	1.4208	2.4319	4.9176	3.7941	2.4316	2.8020	3.4283	2.1716	4.8648	2.1565	6.1700	3.4184	5.8860	4.1623	3.4198	3.8878
C6	3.7201	2.4779	5.6716	4.2568	1.4149		6.4996	3.7778	2.4521	1.3795	6.1966	4.9702	2.7883	2.4092	4.6070	2.6796	6.2556	1.0867	7.5668	2.1452	7.1047	5.1223	3.8732	3.3910
C7	3.7445	4.8659	1.3795	2.4319	5.1116	6.4996		2.8294	4.2852	7.1129	1.4093	2.4219	5.2054	6.5469	4.0554	5.8361	2.1463	7.2251	1.0857	8.1984	2.1644	3.3989	5.0640	7.3190
C8	2.4731	2.8448	2.4521	1.4208	2.4813	3.7778	2.8294		1.4562	4.2852	2.4368	1.4145	2.5194	3.7824	3.4422	3.9313	3.4276	4.6360	3.9150	5.3709	3.4173	2.1682	2.7543	4.6568
C9	2.8448	2.4731	3.7778	2.4813	1.4208	2.4521	4.2852	1.4562		2.8294	3.7824	2.5194	1.4145	2.4368	3.9313	3.4422	4.6360	3.4276	5.3709	3.9150	4.6568	2.7543	2.1682	3.4173
C10	4.8659	3.7445	6.4996	5.1116	2.4319	1.3795	7.1129	4.2852	2.8294		6.5469	5.2054	2.4219	1.4093	5.8361	4.0554	7.2251	2.1463	8.1984	1.0857	7.3190	5.0640	3.3989	2.1644
C11	4.2405	5.0777	2.4092	2.8020	4.9176	6.1966	1.4093	2.4368	3.7824	6.5469		1.3814	4.3659	5.7466	4.8444	6.1399	3.4016	7.0728	2.1666	7.6187	1.0858	2.1302	3.9903	6.3775
C12	3.7521	4.2579	2.7883	2.4316	3.7941	4.9702	2.4219	1.4145	2.5194	5.2054	1.3814		2.9848	4.3659	4.6015	5.3446	3.8749	5.9150	3.4019	6.2676	2.1396	1.0851	2.6628	5.0091
C13	4.2579	3.7521	4.9702	3.7941	2.4316	2.7883	5.2054	2.5194	1.4145	2.4219	4.3659	2.9848		1.3814	5.3446	4.6015	5.9150	3.8749	6.2676	3.4019	5.0091	2.6628	1.0851	2.1396
C14	5.0777	4.2405	6.1966	4.9176	2.8020	2.4092	6.5469	3.7824	2.4368	1.4093	5.7466	4.3659	1.3814		6.1399	4.8444	7.0728	3.4016	7.6187	2.1666	6.3775	3.9903	2.1302	1.0858
H15	1.0867	2.1313	2.6796	2.1716	3.4283	4.6070	4.0554	3.4422	3.9313	5.8361	4.8444	4.6015	5.3446	6.1399		2.4763	2.4211	4.7362	4.7469	6.7470	5.9123	5.5620	5.9868	7.2093
H16	2.1313	1.0867	4.6070	3.4283	2.1716	2.6796	5.8361	3.9313	3.4422	4.0554	6.1399	5.3446	4.6015	4.8444	2.4763		4.7362	2.4211	6.7470	4.7469	7.2093	5.9868	5.5620	5.9123
H17	2.6796	4.0328	1.0867	2.1565	4.8648	6.2556	2.1463	3.4276	4.6360	7.2251	3.4016	3.8749	5.9150	7.0728	2.4211	4.7362		6.6914	2.4825	8.2635	4.2980	4.9599	6.1528	8.0287
H18	4.0328	2.6796	6.2556	4.8648	2.1565	1.0867	7.2251	4.6360	3.4276	2.1463	7.0728	5.9150	3.8749	3.4016	4.7362	2.4211	6.6914		8.2635	2.4825	8.0287	6.1528	4.9599	4.2980
H19	4.6214	5.8275	2.1452	3.4184	6.1700	7.5668	1.0857	3.9150	5.3709	8.1984	2.1666	3.4019	6.2676	7.6187	4.7469	6.7470	2.4825	8.2635		9.2839	2.4911	4.2878	6.0645	8.3671
H20	5.8275	4.6214	7.5668	6.1700	3.4184	2.1452	8.1984	5.3709	3.9150	1.0857	7.6187	6.2676	3.4019	2.1666	6.7470	4.7469	8.2635	2.4825	9.2839		8.3671	6.0645	4.2878	2.4911
H21	5.3262	6.1399	3.3910	3.8878	5.8860	7.1047	2.1644	3.4173	4.6568	7.3190	1.0858	2.1396	5.0091	6.3775	5.9123	7.2093	4.2980	8.0287	2.4911	8.3671		2.4466	4.4273	6.8724
H22	4.6353	4.9169	3.8732	3.4198	4.1623	5.1223	3.3989	2.1682	2.7543	5.0640	2.1302	1.0851	2.6628	3.9903	5.5620	5.9868	4.9599	6.1528	4.2878	6.0645	2.4466		1.9811	4.4273
H23	4.9169	4.6353	5.1223	4.1623	3.4198	3.8732	5.0640	2.7543	2.1682	3.3989	3.9903	2.6628	1.0851	2.1302	5.9868	5.5620	6.1528	4.9599	6.0645	4.2878	4.4273	1.9811		2.4466
H24	6.1399	5.3262	7.1047	5.8860	3.8878	3.3910	7.3190	4.6568	3.4173	2.1644	6.3775	5.0091	2.1396	1.0858	7.2093	5.9123	8.0287	4.2980	8.3671	2.4911	6.8724	4.4273	2.4466

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.062	C1	C2	H16	120.982
C1	C4	C3	120.546	C1	C4	C8	119.752
C2	C1	C4	121.062	C2	C1	H15	120.982
C2	C5	C6	120.546	C2	C5	C9	119.752
C3	C4	C8	119.701	C3	C7	C11	119.513
C3	C7	H19	120.501	C4	C1	H15	117.957
C4	C3	C7	120.977	C4	C3	H17	118.499
C4	C8	C9	119.186	C4	C8	C12	118.107
C5	C2	H16	117.957	C5	C6	C10	120.977
C5	C6	H18	118.499	C5	C9	C8	119.186
C5	C9	C13	118.107	C6	C5	C9	119.701
C6	C10	C14	119.513	C6	C10	H20	120.501
C7	C3	H17	120.524	C7	C11	C12	120.420
C7	C11	H21	119.778	C8	C9	C13	122.707
C8	C12	C11	121.281	C8	C12	H22	119.745
C9	C8	C12	122.707	C9	C13	C14	121.281
C9	C13	H23	119.745	C10	C6	H18	120.524
C10	C14	C13	120.420	C10	C14	H24	119.778
C11	C7	H19	119.986	C11	C12	H22	118.974
C12	C11	H21	119.802	C13	C14	H24	119.802
C14	C10	H20	119.986	C14	C13	H23	118.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)