CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-539.516920
Energy at 298.15K	-539.527349
HF Energy	-539.516920
Nuclear repulsion energy	779.466463

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3099	17.88
2	A₁	3222	3080	0.96
3	A₁	3209	3068	28.02
4	A₁	3204	3063	15.94
5	A₁	3195	3054	1.63
6	A₁	1708	1633	0.13
7	A₁	1681	1607	2.41
8	A₁	1592	1522	2.05
9	A₁	1495	1429	1.69
10	A₁	1480	1415	4.17
11	A₁	1396	1334	0.77
12	A₁	1338	1280	2.64
13	A₁	1288	1232	10.03
14	A₁	1227	1173	1.80
15	A₁	1206	1153	0.02
16	A₁	1176	1124	0.18
17	A₁	1129	1079	1.58
18	A₁	1076	1028	1.49
19	A₁	850	813	0.14
20	A₁	734	701	0.09
21	A₁	560	536	0.35
22	A₁	415	397	0.51
23	A₁	249	238	0.41
24	A₂	1014	969	0.00
25	A₂	1006	961	0.00
26	A₂	975	932	0.00
27	A₂	901	861	0.00
28	A₂	816	780	0.00
29	A₂	775	741	0.00
30	A₂	611	584	0.00
31	A₂	551	527	0.00
32	A₂	404	386	0.00
33	A₂	242	231	0.00
34	A₂	92	88	0.00
35	B₁	1014	970	0.07
36	B₁	983	940	3.28
37	B₁	893	854	10.72
38	B₁	840	803	49.21
39	B₁	753	720	83.31
40	B₁	738	706	3.12
41	B₁	512	490	6.03
42	B₁	442	423	8.44
43	B₁	233	223	4.13
44	B₁	94	90	0.97
45	B₂	3229	3087	10.86
46	B₂	3219	3078	38.11
47	B₂	3203	3062	0.00
48	B₂	3195	3054	1.09
49	B₂	3189	3049	0.65
50	B₂	1693	1619	0.22
51	B₂	1648	1576	0.11
52	B₂	1557	1489	8.65
53	B₂	1512	1445	12.25
54	B₂	1461	1397	0.61
55	B₂	1380	1319	0.01
56	B₂	1323	1265	0.03
57	B₂	1253	1198	0.70
58	B₂	1201	1148	0.40
59	B₂	1180	1128	2.41
60	B₂	1078	1030	5.80
61	B₂	1030	985	2.08
62	B₂	899	860	1.85
63	B₂	732	700	2.58
64	B₂	636	608	5.31
65	B₂	510	488	0.85
66	B₂	449	430	2.11

Unscaled Zero Point Vibrational Energy (zpe) 43068.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 41173.3 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 wB97X-D/cc-pVTZ

A	B	C
0.05454	0.01859	0.01387

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.673	2.079
C2	-0.673	2.079
C3	2.816	0.873
C4	1.411	0.855
C5	-1.411	0.855
C6	-2.816	0.873
C7	3.536	-0.291
C8	0.726	-0.378
C9	-0.726	-0.378
C10	-3.536	-0.291
C11	2.864	-1.516
C12	1.493	-1.557
C13	-1.493	-1.557
C14	-2.864	-1.516
H15	1.222	3.011
H16	-1.222	3.011
H17	3.323	1.829
H18	-3.323	1.829
H19	4.617	-0.266
H20	-4.617	-0.266
H21	3.427	-2.439
H22	1.007	-2.520
H23	-1.007	-2.520
H24	-3.427	-2.439

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		1.3451	2.4596	1.4298	2.4166	3.6913	3.7172	2.4579	2.8275	4.8301	4.2107	3.7273	4.2321	5.0433	1.0821	2.1118	2.6623	4.0034	4.5885	5.7857	5.2919	4.6108	4.8957	6.1012
C2	1.3451		3.6913	2.4166	1.4298	2.4596	4.8301	2.8275	2.4579	3.7172	5.0433	4.2321	3.7273	4.2107	2.1118	1.0821	4.0034	2.6623	5.7857	4.5885	6.1012	4.8957	4.6108	5.2919
C3	2.4596	3.6913		1.4053	4.2268	5.6319	1.3685	2.4355	3.7564	6.4576	2.3895	2.7659	4.9470	6.1618	2.6670	4.5696	1.0823	6.2130	2.1303	7.5193	3.3679	3.8445	5.1107	7.0673
C4	1.4298	2.4166	1.4053		2.8216	4.2268	2.4143	1.4101	2.4670	5.0777	2.7809	2.4127	3.7748	4.8883	2.1648	3.4036	2.1460	4.8330	3.3960	6.1307	3.8621	3.3983	4.1508	5.8529
C5	2.4166	1.4298	4.2268	2.8216		1.4053	5.0777	2.4670	1.4101	2.4143	4.8883	3.7748	2.4127	2.7809	3.4036	2.1648	4.8330	2.1460	6.1307	3.3960	5.8529	4.1508	3.3983	3.8621
C6	3.6913	2.4596	5.6319	4.2268	1.4053		6.4576	3.7564	2.4355	1.3685	6.1618	4.9470	2.7659	2.3895	4.5696	2.6670	6.2130	1.0823	7.5193	2.1303	7.0673	5.1107	3.8445	3.3679
C7	3.7172	4.8301	1.3685	2.4143	5.0777	6.4576		2.8111	4.2629	7.0718	1.3973	2.4026	5.1861	6.5160	4.0322	5.7920	2.1306	7.1791	1.0811	8.1526	2.1509	3.3708	5.0597	7.2869
C8	2.4579	2.8275	2.4355	1.4101	2.4670	3.7564	2.8111		1.4523	4.2629	2.4219	1.4063	2.5131	3.7662	3.4255	3.9095	3.4079	4.6115	3.8921	5.3440	3.3977	2.1597	2.7547	4.6367
C9	2.8275	2.4579	3.7564	2.4670	1.4101	2.4355	4.2629	1.4523		2.8111	3.7662	2.5131	1.4063	2.4219	3.9095	3.4255	4.6115	3.4079	5.3440	3.8921	4.6367	2.7547	2.1597	3.3977
C10	4.8301	3.7172	6.4576	5.0777	2.4143	1.3685	7.0718	4.2629	2.8111		6.5160	5.1861	2.4026	1.3973	5.7920	4.0322	7.1791	2.1306	8.1526	1.0811	7.2869	5.0597	3.3708	2.1509
C11	4.2107	5.0433	2.3895	2.7809	4.8883	6.1618	1.3973	2.4219	3.7662	6.5160		1.3710	4.3576	5.7279	4.8160	6.0989	3.3765	7.0334	2.1532	7.5844	1.0813	2.1109	3.9985	6.3585
C12	3.7273	4.2321	2.7659	2.4127	3.7748	4.9470	2.4026	1.4063	2.5131	5.1861	1.3710		2.9870	4.3576	4.5759	5.3142	3.8481	5.8872	3.3795	6.2450	2.1257	1.0790	2.6792	4.9992
C13	4.2321	3.7273	4.9470	3.7748	2.4127	2.7659	5.1861	2.5131	1.4063	2.4026	4.3576	2.9870		1.3710	5.3142	4.5759	5.8872	3.8481	6.2450	3.3795	4.9992	2.6792	1.0790	2.1257
C14	5.0433	4.2107	6.1618	4.8883	2.7809	2.3895	6.5160	3.7662	2.4219	1.3973	5.7279	4.3576	1.3710		6.0989	4.8160	7.0334	3.3765	7.5844	2.1532	6.3585	3.9985	2.1109	1.0813
H15	1.0821	2.1118	2.6670	2.1648	3.4036	4.5696	4.0322	3.4255	3.9095	5.7920	4.8160	4.5759	5.3142	6.0989		2.4448	2.4106	4.6967	4.7180	6.6957	5.8796	5.5350	5.9631	7.1643
H16	2.1118	1.0821	4.5696	3.4036	2.1648	2.6670	5.7920	3.9095	3.4255	4.0322	6.0989	5.3142	4.5759	4.8160	2.4448		4.6967	2.4106	6.6957	4.7180	7.1643	5.9631	5.5350	5.8796
H17	2.6623	4.0034	1.0823	2.1460	4.8330	6.2130	2.1306	3.4079	4.6115	7.1791	3.3765	3.8481	5.8872	7.0334	2.4106	4.6967		6.6461	2.4617	8.2113	4.2693	4.9268	6.1363	7.9864
H18	4.0034	2.6623	6.2130	4.8330	2.1460	1.0823	7.1791	4.6115	3.4079	2.1306	7.0334	5.8872	3.8481	3.3765	4.6967	2.4106	6.6461		8.2113	2.4617	7.9864	6.1363	4.9268	4.2693
H19	4.5885	5.7857	2.1303	3.3960	6.1307	7.5193	1.0811	3.8921	5.3440	8.1526	2.1532	3.3795	6.2450	7.5844	4.7180	6.6957	2.4617	8.2113		9.2333	2.4778	4.2558	6.0582	8.3324
H20	5.7857	4.5885	7.5193	6.1307	3.3960	2.1303	8.1526	5.3440	3.8921	1.0811	7.5844	6.2450	3.3795	2.1532	6.6957	4.7180	8.2113	2.4617	9.2333		8.3324	6.0582	4.2558	2.4778
H21	5.2919	6.1012	3.3679	3.8621	5.8529	7.0673	2.1509	3.3977	4.6367	7.2869	1.0813	2.1257	4.9992	6.3585	5.8796	7.1643	4.2693	7.9864	2.4778	8.3324		2.4219	4.4346	6.8544
H22	4.6108	4.8957	3.8445	3.3983	4.1508	5.1107	3.3708	2.1597	2.7547	5.0597	2.1109	1.0790	2.6792	3.9985	5.5350	5.9631	4.9268	6.1363	4.2558	6.0582	2.4219		2.0133	4.4346
H23	4.8957	4.6108	5.1107	4.1508	3.3983	3.8445	5.0597	2.7547	2.1597	3.3708	3.9985	2.6792	1.0790	2.1109	5.9631	5.5350	6.1363	4.9268	6.0582	4.2558	4.4346	2.0133		2.4219
H24	6.1012	5.2919	7.0673	5.8529	3.8621	3.3679	7.2869	4.6367	3.3977	2.1509	6.3585	4.9992	2.1257	1.0813	7.1643	5.8796	7.9864	4.2693	8.3324	2.4778	6.8544	4.4346	2.4219

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.086	C1	C2	H16	120.536
C1	C4	C3	120.352	C1	C4	C8	119.867
C2	C1	C4	121.086	C2	C1	H15	120.536
C2	C5	C6	120.352	C2	C5	C9	119.867
C3	C4	C8	119.781	C3	C7	C11	119.516
C3	C7	H19	120.387	C4	C1	H15	118.378
C4	C3	C7	121.007	C4	C3	H17	118.673
C4	C8	C9	119.047	C4	C8	C12	117.884
C5	C2	H16	118.378	C5	C6	C10	121.007
C5	C6	H18	118.673	C5	C9	C8	119.047
C5	C9	C13	117.884	C6	C5	C9	119.781
C6	C10	C14	119.516	C6	C10	H20	120.387
C7	C3	H17	120.319	C7	C11	C12	120.426
C7	C11	H21	119.862	C8	C9	C13	123.069
C8	C12	C11	121.386	C8	C12	H22	120.112
C9	C8	C12	123.069	C9	C13	C14	121.386
C9	C13	H23	120.112	C10	C6	H18	120.319
C10	C14	C13	120.426	C10	C14	H24	119.862
C11	C7	H19	120.097	C11	C12	H22	118.502
C12	C11	H21	119.712	C13	C14	H24	119.712
C14	C10	H20	120.097	C14	C13	H23	118.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	-0.141
3	C	-0.134
4	C	0.088
5	C	0.088
6	C	-0.134
7	C	-0.125
8	C	0.013
9	C	0.013
10	C	-0.125
11	C	-0.142
12	C	-0.112
13	C	-0.112
14	C	-0.142
15	H	0.105
16	H	0.105
17	H	0.106
18	H	0.106
19	H	0.115
20	H	0.115
21	H	0.111
22	H	0.116
23	H	0.116
24	H	0.111

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	-0.018	0.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-87.212	0.000	0.000
y	0.000	-70.119	0.000
z	0.000	0.000	-70.464

Traceless
	x	y	z
x	-16.920	0.000	0.000
y	0.000	8.719	0.000
z	0.000	0.000	8.202

Polar
3z²-r²	16.403
x²-y²	-17.093
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	10.118	0.000	0.000
y	0.000	35.430	0.000
z	0.000	0.000	24.590

<r²> (average value of r²) Å²

<r²>	726.178
(<r²>)^1/2	26.948

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)