CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-538.373937
Energy at 298.15K
HF Energy	-536.189816
Nuclear repulsion energy	776.857029

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at MP2/Def2TZVPP

A	B	C
0.05407	0.01851	0.01379

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.680	2.088
C2	-0.680	2.088
C3	2.825	0.879
C4	1.415	0.863
C5	-1.415	0.863
C6	-2.825	0.879
C7	3.547	-0.296
C8	0.724	-0.379
C9	-0.724	-0.379
C10	-3.547	-0.296
C11	2.869	-1.526
C12	1.488	-1.565
C13	-1.488	-1.565
C14	-2.869	-1.526
H15	1.233	3.019
H16	-1.233	3.019
H17	3.333	1.836
H18	-3.333	1.836
H19	4.628	-0.273
H20	-4.628	-0.273
H21	3.431	-2.450
H22	0.996	-2.526
H23	-0.996	-2.526
H24	-3.431	-2.450

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		1.3605	2.4621	1.4287	2.4274	3.7080	3.7285	2.4673	2.8386	4.8533	4.2251	3.7410	4.2479	5.0655	1.0831	2.1281	2.6648	4.0213	4.6000	5.8098	5.3066	4.6246	4.9088	6.1235
C2	1.3605		3.7080	2.4274	1.4287	2.4621	4.8533	2.8386	2.4673	3.7285	5.0655	4.2479	3.7410	4.2251	2.1281	1.0831	4.0213	2.6648	5.8098	4.6000	6.1235	4.9088	4.6246	5.3066
C3	2.4621	3.7080		1.4101	4.2405	5.6504	1.3792	2.4490	3.7657	6.4798	2.4053	2.7856	4.9578	6.1817	2.6673	4.5881	1.0830	6.2321	2.1397	7.5419	3.3838	3.8653	5.1181	7.0871
C4	1.4287	2.4274	1.4101		2.8305	4.2405	2.4265	1.4212	2.4736	5.0959	2.7965	2.4286	3.7847	4.9055	2.1641	3.4153	2.1505	4.8470	3.4078	6.1492	3.8780	3.4145	4.1589	5.8706
C5	2.4274	1.4287	4.2405	2.8305		1.4101	5.0959	2.4736	1.4212	2.4265	4.9055	3.7847	2.4286	2.7965	3.4153	2.1641	4.8470	2.1505	6.1492	3.4078	5.8706	4.1589	3.4145	3.8780
C6	3.7080	2.4621	5.6504	4.2405	1.4101		6.4798	3.7657	2.4490	1.3792	6.1817	4.9578	2.7856	2.4053	4.5881	2.6673	6.2321	1.0830	7.5419	2.1397	7.0871	5.1181	3.8653	3.3838
C7	3.7285	4.8533	1.3792	2.4265	5.0959	6.4798		2.8243	4.2720	7.0943	1.4041	2.4183	5.1929	6.5334	4.0429	5.8174	2.1424	7.2029	1.0813	8.1753	2.1570	3.3884	5.0607	7.3034
C8	2.4673	2.8386	2.4490	1.4212	2.4736	3.7657	2.8243		1.4482	4.2720	2.4327	1.4107	2.5102	3.7721	3.4361	3.9216	3.4222	4.6223	3.9055	5.3533	3.4086	2.1640	2.7509	4.6429
C9	2.8386	2.4673	3.7657	2.4736	1.4212	2.4490	4.2720	1.4482		2.8243	3.7721	2.5102	1.4107	2.4327	3.9216	3.4361	4.6223	3.4222	5.3533	3.9055	4.6429	2.7509	2.1640	3.4086
C10	4.8533	3.7285	6.4798	5.0959	2.4265	1.3792	7.0943	4.2720	2.8243		6.5334	5.1929	2.4183	1.4041	5.8174	4.0429	7.2029	2.1424	8.1753	1.0813	7.3034	5.0607	3.3884	2.1570
C11	4.2251	5.0655	2.4053	2.7965	4.9055	6.1817	1.4041	2.4327	3.7721	6.5334		1.3817	4.3580	5.7390	4.8306	6.1228	3.3933	7.0549	2.1592	7.6016	1.0815	2.1238	3.9926	6.3683
C12	3.7410	4.2479	2.7856	2.4286	3.7847	4.9578	2.4183	1.4107	2.5102	5.1929	1.3817		2.9767	4.3580	4.5911	5.3310	3.8686	5.8999	3.3951	6.2514	2.1352	1.0799	2.6637	4.9987
C13	4.2479	3.7410	4.9578	3.7847	2.4286	2.7856	5.1929	2.5102	1.4107	2.4183	4.3580	2.9767		1.3817	5.3310	4.5911	5.8999	3.8686	6.2514	3.3951	4.9987	2.6637	1.0799	2.1352
C14	5.0655	4.2251	6.1817	4.9055	2.7965	2.4053	6.5334	3.7721	2.4327	1.4041	5.7390	4.3580	1.3817		6.1228	4.8306	7.0549	3.3933	7.6016	2.1592	6.3683	3.9926	2.1238	1.0815
H15	1.0831	2.1281	2.6673	2.1641	3.4153	4.5881	4.0429	3.4361	3.9216	5.8174	4.8306	4.5911	5.3310	6.1228		2.4664	2.4105	4.7172	4.7291	6.7227	5.8943	5.5501	5.9763	7.1882
H16	2.1281	1.0831	4.5881	3.4153	2.1641	2.6673	5.8174	3.9216	3.4361	4.0429	6.1228	5.3310	4.5911	4.8306	2.4664		4.7172	2.4105	6.7227	4.7291	7.1882	5.9763	5.5501	5.8943
H17	2.6648	4.0213	1.0830	2.1505	4.8470	6.2321	2.1424	3.4222	4.6223	7.2029	3.3933	3.8686	5.8999	7.0549	2.4105	4.7172		6.6662	2.4746	8.2358	4.2867	4.9483	6.1451	8.0078
H18	4.0213	2.6648	6.2321	4.8470	2.1505	1.0830	7.2029	4.6223	3.4222	2.1424	7.0549	5.8999	3.8686	3.3933	4.7172	2.4105	6.6662		8.2358	2.4746	8.0078	6.1451	4.9483	4.2867
H19	4.6000	5.8098	2.1397	3.4078	6.1492	7.5419	1.0813	3.9055	5.3533	8.1753	2.1592	3.3951	6.2514	7.6016	4.7291	6.7227	2.4746	8.2358		9.2563	2.4841	4.2742	6.0584	8.3483
H20	5.8098	4.6000	7.5419	6.1492	3.4078	2.1397	8.1753	5.3533	3.9055	1.0813	7.6016	6.2514	3.3951	2.1592	6.7227	4.7291	8.2358	2.4746	9.2563		8.3483	6.0584	4.2742	2.4841
H21	5.3066	6.1235	3.3838	3.8780	5.8706	7.0871	2.1570	3.4086	4.6429	7.3034	1.0815	2.1352	4.9987	6.3683	5.8943	7.1882	4.2867	8.0078	2.4841	8.3483		2.4367	4.4279	6.8628
H22	4.6246	4.9088	3.8653	3.4145	4.1589	5.1181	3.3884	2.1640	2.7509	5.0607	2.1238	1.0799	2.6637	3.9926	5.5501	5.9763	4.9483	6.1451	4.2742	6.0584	2.4367		1.9917	4.4279
H23	4.9088	4.6246	5.1181	4.1589	3.4145	3.8653	5.0607	2.7509	2.1640	3.3884	3.9926	2.6637	1.0799	2.1238	5.9763	5.5501	6.1451	4.9483	6.0584	4.2742	4.4279	1.9917		2.4367
H24	6.1235	5.3066	7.0871	5.8706	3.8780	3.3838	7.3034	4.6429	3.4086	2.1570	6.3683	4.9987	2.1352	1.0815	7.1882	5.8943	8.0078	4.2867	8.3483	2.4841	6.8628	4.4279	2.4367

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.960	C1	C2	H16	120.699
C1	C4	C3	120.296	C1	C4	C8	119.939
C2	C1	C4	120.960	C2	C1	H15	120.699
C2	C5	C6	120.296	C2	C5	C9	119.939
C3	C4	C8	119.765	C3	C7	C11	119.580
C3	C7	H19	120.346	C4	C1	H15	118.341
C4	C3	C7	120.899	C4	C3	H17	118.632
C4	C8	C9	119.100	C4	C8	C12	118.096
C5	C2	H16	118.341	C5	C6	C10	120.899
C5	C6	H18	118.632	C5	C9	C8	119.100
C5	C9	C13	118.096	C6	C5	C9	119.765
C6	C10	C14	119.580	C6	C10	H20	120.346
C7	C3	H17	120.469	C7	C11	C12	120.472
C7	C11	H21	119.841	C8	C9	C13	122.804
C8	C12	C11	121.188	C8	C12	H22	120.065
C9	C8	C12	122.804	C9	C13	C14	121.188
C9	C13	H23	120.065	C10	C6	H18	120.469
C10	C14	C13	120.472	C10	C14	H24	119.841
C11	C7	H19	120.074	C11	C12	H22	118.747
C12	C11	H21	119.687	C13	C14	H24	119.687
C14	C10	H20	120.074	C14	C13	H23	118.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: MP2/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: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)