CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-537.999985
Energy at 298.15K
HF Energy	-536.040558
Nuclear repulsion energy	775.428412

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 MP3=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31+G**

A	B	C
0.05391	0.01841	0.01372

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-2.181	-0.349
C2	-1.566	-1.559
C3	-2.069	2.131
C4	-1.414	0.874
C5	-0.125	-1.658
C6	0.507	-2.927
C7	-1.346	3.306
C8	0.000	0.819
C9	0.662	-0.482
C10	1.882	-3.033
C11	0.065	3.255
C12	0.720	2.040
C13	2.073	-0.617
C14	2.671	-1.862
H15	-3.260	-0.277
H16	-2.142	-2.474
H17	-3.150	2.153
H18	-0.112	-3.814
H19	-1.853	4.261
H20	2.356	-4.004
H21	0.636	4.172
H22	1.800	2.029
H23	2.699	0.263
H24	3.749	-1.939

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		1.3568	2.4830	1.4440	2.4373	3.7238	3.7500	2.4744	2.8466	4.8700	4.2475	3.7586	4.2629	5.0827	1.0815	2.1248	2.6833	4.0356	4.6216	5.8262	5.3279	4.6376	4.9189	6.1395
C2	1.3568		3.7237	2.4373	1.4440	2.4831	4.8699	2.8466	2.4744	3.7501	5.0827	4.2629	3.7586	4.2476	2.1248	1.0815	4.0355	2.6834	5.8261	4.6217	6.1395	4.9190	4.6376	5.3280
C3	2.4830	3.7237		1.4172	4.2585	5.6756	1.3798	2.4499	3.7795	6.5026	2.4121	2.7907	4.9707	6.1978	2.6866	4.6055	1.0816	6.2589	2.1404	7.5645	3.3891	3.8704	5.1212	7.1002
C4	1.4440	2.4373	1.4172		2.8414	4.2585	2.4333	1.4154	2.4799	5.1124	2.8035	2.4322	3.7929	4.9171	2.1754	3.4260	2.1560	4.8656	3.4147	6.1656	3.8839	3.4156	4.1589	5.8799
C5	2.4373	1.4440	4.2585	2.8414		1.4172	5.1124	2.4799	1.4154	2.4334	4.9171	3.7930	2.4322	2.8036	3.4260	2.1754	4.8656	2.1560	6.1656	3.4148	5.8799	4.1590	3.4156	3.8840
C6	3.7238	2.4831	5.6756	4.2585	1.4172		6.5026	3.7795	2.4499	1.3798	6.1978	4.9708	2.7907	2.4121	4.6055	2.6867	6.2588	1.0816	7.5646	2.1404	7.1002	5.1213	3.8704	3.3891
C7	3.7500	4.8699	1.3798	2.4333	5.1124	6.5026		2.8286	4.2876	7.1146	1.4123	2.4240	5.2044	6.5463	4.0625	5.8348	2.1413	7.2266	1.0803	8.1948	2.1635	3.3960	5.0627	7.3128
C8	2.4744	2.8466	2.4499	1.4154	2.4799	3.7795	2.8286		1.4593	4.2875	2.4376	1.4175	2.5218	3.7845	3.4395	3.9279	3.4210	4.6341	3.9089	5.3679	3.4135	2.1690	2.7561	4.6541
C9	2.8466	2.4744	3.7795	2.4799	1.4154	2.4499	4.2876	1.4593		2.8285	3.7845	2.5219	1.4174	2.4375	3.9279	3.4396	4.6341	3.4210	5.3679	3.9088	4.6542	2.7562	2.1689	3.4135
C10	4.8700	3.7501	6.5026	5.1124	2.4334	1.3798	7.1146	4.2875	2.8285		6.5463	5.2044	2.4240	1.4123	5.8348	4.0627	7.2266	2.1413	8.1948	1.0803	7.3129	5.0628	3.3960	2.1636
C11	4.2475	5.0827	2.4121	2.8035	4.9171	6.1978	1.4123	2.4376	3.7845	6.5463		1.3812	4.3622	5.7430	4.8514	6.1396	3.3991	7.0717	2.1655	7.6128	1.0804	2.1251	3.9870	6.3683
C12	3.7586	4.2629	2.7907	2.4322	3.7930	4.9708	2.4240	1.4175	2.5219	5.2044	1.3812		2.9812	4.3622	4.6057	5.3444	3.8722	5.9124	3.3992	6.2614	2.1345	1.0799	2.6596	5.0003
C13	4.2629	3.7586	4.9707	3.7929	2.4322	2.7907	5.2044	2.5218	1.4174	2.4240	4.3622	2.9812		1.3812	5.3443	4.6057	5.9123	3.8722	6.2614	3.3992	5.0004	2.6597	1.0799	2.1345
C14	5.0827	4.2476	6.1978	4.9171	2.8036	2.4121	6.5463	3.7845	2.4375	1.4123	5.7430	4.3622	1.3812		6.1397	4.8515	7.0716	3.3991	7.6128	2.1654	6.3684	3.9870	2.1251	1.0804
H15	1.0815	2.1248	2.6866	2.1754	3.4260	4.6055	4.0625	3.4395	3.9279	5.8348	4.8514	4.6057	5.3443	6.1397		2.4654	2.4322	4.7355	4.7506	6.7406	5.9145	5.5610	5.9841	7.2036
H16	2.1248	1.0815	4.6055	3.4260	2.1754	2.6867	5.8348	3.9279	3.4396	4.0627	6.1396	5.3444	4.6057	4.8515	2.4654		4.7353	2.4324	6.7405	4.7508	7.2035	5.9842	5.5610	5.9146
H17	2.6833	4.0355	1.0816	2.1560	4.8656	6.2588	2.1413	3.4210	4.6341	7.2266	3.3991	3.8722	5.9123	7.0716	2.4322	4.7353		6.6959	2.4749	8.2600	4.2915	4.9519	6.1473	8.0213
H18	4.0356	2.6834	6.2589	4.8656	2.1560	1.0816	7.2266	4.6341	3.4210	2.1413	7.0717	5.9124	3.8722	3.3991	4.7355	2.4324	6.6959		8.2601	2.4749	8.0214	6.1475	4.9520	4.2916
H19	4.6216	5.8261	2.1404	3.4147	6.1656	7.5646	1.0803	3.9089	5.3679	8.1948	2.1655	3.3992	6.2614	7.6128	4.7506	6.7405	2.4749	8.2601		9.2749	2.4910	4.2811	6.0586	8.3557
H20	5.8262	4.6217	7.5645	6.1656	3.4148	2.1404	8.1948	5.3679	3.9088	1.0803	7.6128	6.2614	3.3992	2.1654	6.7406	4.7508	8.2600	2.4749	9.2749		8.3558	6.0586	4.2810	2.4910
H21	5.3279	6.1395	3.3891	3.8839	5.8799	7.1002	2.1635	3.4135	4.6542	7.3129	1.0804	2.1345	5.0004	6.3684	5.9145	7.2035	4.2915	8.0214	2.4910	8.3558		2.4393	4.4206	6.8586
H22	4.6376	4.9190	3.8704	3.4156	4.1590	5.1213	3.3960	2.1690	2.7562	5.0628	2.1251	1.0799	2.6597	3.9870	5.5610	5.9842	4.9519	6.1475	4.2811	6.0586	2.4393		1.9816	4.4206
H23	4.9189	4.6376	5.1212	4.1589	3.4156	3.8704	5.0627	2.7561	2.1689	3.3960	3.9870	2.6596	1.0799	2.1251	5.9841	5.5610	6.1473	4.9520	6.0586	4.2810	4.4206	1.9816		2.4393
H24	6.1395	5.3280	7.1002	5.8799	3.8840	3.3891	7.3128	4.6541	3.4135	2.1636	6.3683	5.0003	2.1345	1.0804	7.2036	5.9146	8.0213	4.2916	8.3557	2.4910	6.8586	4.4206	2.4393

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.933	C1	C2	H16	120.831
C1	C4	C3	120.412	C1	C4	C8	119.844
C2	C1	C4	120.933	C2	C1	H15	120.830
C2	C5	C6	120.417	C2	C5	C9	119.843
C3	C4	C8	119.744	C3	C7	C11	119.513
C3	C7	H19	120.443	C4	C1	H15	118.237
C4	C3	C7	120.913	C4	C3	H17	118.660
C4	C8	C9	119.223	C4	C8	C12	118.306
C5	C2	H16	118.236	C5	C6	C10	120.913
C5	C6	H18	118.661	C5	C9	C8	119.224
C5	C9	C13	118.310	C6	C5	C9	119.740
C6	C10	C14	119.515	C6	C10	H20	120.444
C7	C3	H17	120.427	C7	C11	C12	120.389
C7	C11	H21	119.858	C8	C9	C13	122.466
C8	C12	C11	121.135	C8	C12	H22	119.962
C9	C8	C12	122.471	C9	C13	C14	121.134
C9	C13	H23	119.962	C10	C6	H18	120.426
C10	C14	C13	120.388	C10	C14	H24	119.860
C11	C7	H19	120.044	C11	C12	H22	118.903
C12	C11	H21	119.753	C13	C14	H24	119.752
C14	C10	H20	120.042	C14	C13	H23	118.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: MP3=FULL/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 (Phenanthrene)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)