CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-537.775654
Energy at 298.15K
HF Energy	-536.005924
Nuclear repulsion energy	774.780634

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3071	20.11
2	A₁	3239	3055	0.08
3	A₁	3223	3040	20.04
4	A₁	3220	3037	19.53
5	A₁	3208	3025	4.80
6	A₁	1696	1599	0.02
7	A₁	1667	1572	6.30
8	A₁	1597	1506	0.84
9	A₁	1506	1420	3.24
10	A₁	1499	1413	4.10
11	A₁	1462	1379	0.01
12	A₁	1361	1283	0.76
13	A₁	1300	1226	13.16
14	A₁	1273	1200	2.33
15	A₁	1219	1149	0.40
16	A₁	1205	1137	0.07
17	A₁	1130	1066	0.80
18	A₁	1087	1025	0.59
19	A₁	846	798	0.14
20	A₁	727	685	0.08
21	A₁	556	524	0.38
22	A₁	413	389	0.41
23	A₁	250	236	0.40
24	A₂	871	822	0.00
25	A₂	847	799	0.00
26	A₂	835	788	0.00
27	A₂	786	741	0.00
28	A₂	671	633	0.00
29	A₂	467	440	0.00
30	A₂	426	402	0.00
31	A₂	357	337	0.00
32	A₂	227	214	0.00
33	A₂	76	72	0.00
34	A₂	685i	646i	0.00
35	B₁	872	822	0.14
36	B₁	859	810	0.44
37	B₁	813	767	1.62
38	B₁	764	720	104.97
39	B₁	717	676	50.16
40	B₁	449	424	1.76
41	B₁	403	380	3.48
42	B₁	263	248	0.20
43	B₁	219	206	2.80
44	B₁	96	91	0.67
45	B₂	3244	3059	24.71
46	B₂	3235	3050	23.12
47	B₂	3221	3037	0.05
48	B₂	3209	3026	4.08
49	B₂	3201	3019	0.28
50	B₂	1685	1589	0.17
51	B₂	1639	1546	0.03
52	B₂	1566	1477	6.39
53	B₂	1516	1430	14.06
54	B₂	1473	1389	0.86
55	B₂	1468	1384	1.99
56	B₂	1314	1240	0.06
57	B₂	1267	1194	1.10
58	B₂	1218	1149	0.60
59	B₂	1188	1120	1.09
60	B₂	1080	1018	4.44
61	B₂	1015	957	0.29
62	B₂	890	839	1.12
63	B₂	729	687	1.77
64	B₂	627	591	5.97
65	B₂	504	475	0.28
66	B₂	443	417	1.88

Unscaled Zero Point Vibrational Energy (zpe) 41501.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 39136.1 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 MP2/6-31G*

A	B	C
0.05386	0.01839	0.01371

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.681	2.100
C2	-0.681	2.100
C3	2.835	0.880
C4	1.420	0.866
C5	-1.420	0.866
C6	-2.835	0.880
C7	3.557	-0.300
C8	0.727	-0.376
C9	-0.727	-0.376
C10	-3.557	-0.300
C11	2.873	-1.534
C12	1.488	-1.569
C13	-1.488	-1.569
C14	-2.873	-1.534
H15	1.240	3.035
H16	-1.240	3.035
H17	3.348	1.842
H18	-3.348	1.842
H19	4.644	-0.281
H20	-4.644	-0.281
H21	3.437	-2.464
H22	0.987	-2.535
H23	-0.987	-2.535
H24	-3.437	-2.464

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		1.3624	2.4753	1.4380	2.4366	3.7220	3.7451	2.4760	2.8480	4.8700	4.2431	3.7568	4.2625	5.0825	1.0896	2.1369	2.6796	4.0377	4.6232	5.8334	5.3312	4.6446	4.9257	6.1470
C2	1.3624		3.7220	2.4366	1.4380	2.4753	4.8700	2.8480	2.4760	3.7451	5.0825	4.2625	3.7568	4.2431	2.1369	1.0896	4.0377	2.6796	5.8334	4.6232	6.1470	4.9257	4.6446	5.3312
C3	2.4753	3.7220		1.4154	4.2555	5.6708	1.3831	2.4545	3.7772	6.5001	2.4144	2.7958	4.9695	6.1976	2.6807	4.6101	1.0894	6.2580	2.1496	7.5694	3.3982	3.8831	5.1261	7.1081
C4	1.4380	2.4366	1.4154		2.8401	4.2555	2.4340	1.4223	2.4802	5.1115	2.8052	2.4365	3.7934	4.9180	2.1762	3.4323	2.1610	4.8671	3.4223	6.1720	3.8932	3.4283	4.1667	5.8888
C5	2.4366	1.4380	4.2555	2.8401		1.4154	5.1115	2.4802	1.4223	2.4340	4.9180	3.7934	2.4365	2.8052	3.4323	2.1762	4.8671	2.1610	6.1720	3.4223	5.8888	4.1667	3.4283	3.8932
C6	3.7220	2.4753	5.6708	4.2555	1.4154		6.5001	3.7772	2.4545	1.3831	6.1976	4.9695	2.7958	2.4144	4.6101	2.6807	6.2580	1.0894	7.5694	2.1496	7.1081	5.1261	3.8831	3.3982
C7	3.7451	4.8700	1.3831	2.4340	5.1115	6.5001		2.8309	4.2842	7.1133	1.4108	2.4270	5.2022	6.5467	4.0603	5.8422	2.1515	7.2294	1.0879	8.2011	2.1677	3.4053	5.0639	7.3206
C8	2.4760	2.8480	2.4545	1.4223	2.4802	3.7772	2.8309		1.4536	4.2842	2.4383	1.4158	2.5162	3.7812	3.4492	3.9373	3.4336	4.6394	3.9188	5.3721	3.4211	2.1745	2.7567	4.6578
C9	2.8480	2.4760	3.7772	2.4802	1.4223	2.4545	4.2842	1.4536		2.8309	3.7812	2.5162	1.4158	2.4383	3.9373	3.4492	4.6394	3.4336	5.3721	3.9188	4.6578	2.7567	2.1745	3.4211
C10	4.8700	3.7451	6.5001	5.1115	2.4340	1.3831	7.1133	4.2842	2.8309		6.5467	5.2022	2.4270	1.4108	5.8422	4.0603	7.2294	2.1515	8.2011	1.0879	7.3206	5.0639	3.4053	2.1677
C11	4.2431	5.0825	2.4144	2.8052	4.9180	6.1976	1.4108	2.4383	3.7812	6.5467		1.3850	4.3611	5.7455	4.8515	6.1472	3.4086	7.0777	2.1700	7.6209	1.0880	2.1347	3.9878	6.3776
C12	3.7568	4.2625	2.7958	2.4365	3.7934	4.9695	2.4270	1.4158	2.5162	5.2022	1.3850		2.9765	4.3611	4.6110	5.3521	3.8852	5.9184	3.4092	6.2666	2.1440	1.0875	2.6572	5.0055
C13	4.2625	3.7568	4.9695	3.7934	2.4365	2.7958	5.2022	2.5162	1.4158	2.4270	4.3611	2.9765		1.3850	5.3521	4.6110	5.9184	3.8852	6.2666	3.4092	5.0055	2.6572	1.0875	2.1440
C14	5.0825	4.2431	6.1976	4.9180	2.8052	2.4144	6.5467	3.7812	2.4383	1.4108	5.7455	4.3611	1.3850		6.1472	4.8515	7.0777	3.4086	7.6209	2.1700	6.3776	3.9878	2.1347	1.0880
H15	1.0896	2.1369	2.6807	2.1762	3.4323	4.6101	4.0603	3.4492	3.9373	5.8422	4.8515	4.6110	5.3521	6.1472		2.4805	2.4224	4.7412	4.7520	6.7545	5.9214	5.5754	5.9986	7.2189
H16	2.1369	1.0896	4.6101	3.4323	2.1762	2.6807	5.8422	3.9373	3.4492	4.0603	6.1472	5.3521	4.6110	4.8515	2.4805		4.7412	2.4224	6.7545	4.7520	7.2189	5.9986	5.5754	5.9214
H17	2.6796	4.0377	1.0894	2.1610	4.8671	6.2580	2.1515	3.4336	4.6394	7.2294	3.4086	3.8852	5.9184	7.0777	2.4224	4.7412		6.6966	2.4868	8.2697	4.3066	4.9725	6.1604	8.0358
H18	4.0377	2.6796	6.2580	4.8671	2.1610	1.0894	7.2294	4.6394	3.4336	2.1515	7.0777	5.9184	3.8852	3.4086	4.7412	2.4224	6.6966		8.2697	2.4868	8.0358	6.1604	4.9725	4.3066
H19	4.6232	5.8334	2.1496	3.4223	6.1720	7.5694	1.0879	3.9188	5.3721	8.2011	2.1700	3.4092	6.2666	7.6209	4.7520	6.7545	2.4868	8.2697		9.2889	2.4952	4.2959	6.0661	8.3709
H20	5.8334	4.6232	7.5694	6.1720	3.4223	2.1496	8.2011	5.3721	3.9188	1.0879	7.6209	6.2666	3.4092	2.1700	6.7545	4.7520	8.2697	2.4868	9.2889		8.3709	6.0661	4.2959	2.4952
H21	5.3312	6.1470	3.3982	3.8932	5.8888	7.1081	2.1677	3.4211	4.6578	7.3206	1.0880	2.1440	5.0055	6.3776	5.9214	7.2189	4.3066	8.0358	2.4952	8.3709		2.4503	4.4246	6.8733
H22	4.6446	4.9257	3.8831	3.4283	4.1667	5.1261	3.4053	2.1745	2.7567	5.0639	2.1347	1.0875	2.6572	3.9878	5.5754	5.9986	4.9725	6.1604	4.2959	6.0661	2.4503		1.9747	4.4246
H23	4.9257	4.6446	5.1261	4.1667	3.4283	3.8831	5.0639	2.7567	2.1745	3.4053	3.9878	2.6572	1.0875	2.1347	5.9986	5.5754	6.1604	4.9725	6.0661	4.2959	4.4246	1.9747		2.4503
H24	6.1470	5.3312	7.1081	5.8888	3.8932	3.3982	7.3206	4.6578	3.4211	2.1677	6.3776	5.0055	2.1440	1.0880	7.2189	5.9214	8.0358	4.3066	8.3709	2.4952	6.8733	4.4246	2.4503

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.920	C1	C2	H16	120.872
C1	C4	C3	120.340	C1	C4	C8	119.911
C2	C1	C4	120.920	C2	C1	H15	120.872
C2	C5	C6	120.340	C2	C5	C9	119.911
C3	C4	C8	119.749	C3	C7	C11	119.570
C3	C7	H19	120.427	C4	C1	H15	118.208
C4	C3	C7	120.851	C4	C3	H17	118.666
C4	C8	C9	119.169	C4	C8	C12	118.295
C5	C2	H16	118.208	C5	C6	C10	120.851
C5	C6	H18	118.666	C5	C9	C8	119.169
C5	C9	C13	118.295	C6	C5	C9	119.749
C6	C10	C14	119.570	C6	C10	H20	120.427
C7	C3	H17	120.483	C7	C11	C12	120.479
C7	C11	H21	119.783	C8	C9	C13	122.536
C8	C12	C11	121.056	C8	C12	H22	120.041
C9	C8	C12	122.536	C9	C13	C14	121.056
C9	C13	H23	120.041	C10	C6	H18	120.483
C10	C14	C13	120.479	C10	C14	H24	119.783
C11	C7	H19	120.003	C11	C12	H22	118.903
C12	C11	H21	119.738	C13	C14	H24	119.738
C14	C10	H20	120.003	C14	C13	H23	118.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: MP2/6-31G*

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 (Phenanthrene)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)