CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-539.350159
Energy at 298.15K	-539.360191
HF Energy	-539.350159
Nuclear repulsion energy	774.969654

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3111	29.51
2	A₁	3137	3093	1.12
3	A₁	3126	3082	48.97
4	A₁	3121	3078	13.88
5	A₁	3109	3066	5.38
6	A₁	1618	1595	0.40
7	A₁	1606	1584	2.57
8	A₁	1531	1510	1.77
9	A₁	1443	1423	3.35
10	A₁	1426	1406	0.86
11	A₁	1359	1340	0.91
12	A₁	1309	1291	1.85
13	A₁	1246	1229	9.83
14	A₁	1218	1201	1.52
15	A₁	1166	1150	0.37
16	A₁	1156	1139	0.04
17	A₁	1097	1081	1.81
18	A₁	1046	1032	1.10
19	A₁	832	820	0.05
20	A₁	714	704	0.05
21	A₁	550	542	0.22
22	A₁	407	401	0.46
23	A₁	246	242	0.40
24	A₂	959	945	0.00
25	A₂	945	932	0.00
26	A₂	919	906	0.00
27	A₂	856	844	0.00
28	A₂	783	772	0.00
29	A₂	743	732	0.00
30	A₂	586	578	0.00
31	A₂	525	518	0.00
32	A₂	386	381	0.00
33	A₂	232	229	0.00
34	A₂	84	83	0.00
35	B₁	960	947	0.01
36	B₁	932	919	2.63
37	B₁	857	845	10.21
38	B₁	805	794	44.99
39	B₁	724	714	73.22
40	B₁	709	699	0.01
41	B₁	493	486	4.25
42	B₁	423	417	6.86
43	B₁	219	216	3.47
44	B₁	92	90	0.78
45	B₂	3146	3102	17.79
46	B₂	3135	3091	58.26
47	B₂	3120	3077	0.24
48	B₂	3110	3066	3.21
49	B₂	3105	3062	0.49
50	B₂	1618	1595	0.17
51	B₂	1569	1547	0.07
52	B₂	1506	1485	5.80
53	B₂	1464	1444	10.36
54	B₂	1421	1401	0.37
55	B₂	1360	1341	0.28
56	B₂	1282	1264	0.00
57	B₂	1224	1207	0.36
58	B₂	1167	1151	0.40
59	B₂	1144	1128	1.57
60	B₂	1042	1028	5.80
61	B₂	1004	990	1.91
62	B₂	875	863	1.77
63	B₂	718	708	1.73
64	B₂	622	614	4.96
65	B₂	499	492	0.92
66	B₂	440	434	1.67

Unscaled Zero Point Vibrational Energy (zpe) 41710.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 41126.6 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 B97D3/cc-pVTZ

A	B	C
0.05391	0.01839	0.01371

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.681	2.092
C2	-0.681	2.092
C3	2.835	0.879
C4	1.422	0.868
C5	-1.422	0.868
C6	-2.835	0.879
C7	3.558	-0.297
C8	0.727	-0.381
C9	-0.727	-0.381
C10	-3.558	-0.297
C11	2.879	-1.529
C12	1.497	-1.566
C13	-1.497	-1.566
C14	-2.879	-1.529
H15	1.233	3.028
H16	-1.233	3.028
H17	3.347	1.838
H18	-3.347	1.838
H19	4.644	-0.274
H20	-4.644	-0.274
H21	3.443	-2.458
H22	1.002	-2.530
H23	-1.002	-2.530
H24	-3.443	-2.458

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		1.3612	2.4729	1.4311	2.4330	3.7195	3.7404	2.4732	2.8452	4.8660	4.2363	3.7475	4.2566	5.0779	1.0871	2.1304	2.6784	4.0356	4.6160	5.8268	5.3225	4.6336	4.9192	6.1401
C2	1.3612		3.7195	2.4330	1.4311	2.4729	4.8660	2.8452	2.4732	3.7404	5.0779	4.2566	3.7475	4.2363	2.1304	1.0871	4.0356	2.6784	5.8268	4.6160	6.1401	4.9192	4.6336	5.3225
C3	2.4729	3.7195		1.4135	4.2575	5.6709	1.3807	2.4563	3.7784	6.5010	2.4083	2.7870	4.9742	6.2013	2.6809	4.6013	1.0871	6.2564	2.1449	7.5679	3.3914	3.8709	5.1333	7.1096
C4	1.4311	2.4330	1.4135		2.8440	4.2575	2.4335	1.4291	2.4852	5.1148	2.8051	2.4346	3.8000	4.9240	2.1686	3.4229	2.1557	4.8667	3.4185	6.1726	3.8913	3.4241	4.1743	5.8927
C5	2.4330	1.4311	4.2575	2.8440		1.4135	5.1148	2.4852	1.4291	2.4335	4.9240	3.8000	2.4346	2.8051	3.4229	2.1686	4.8667	2.1557	6.1726	3.4185	5.8927	4.1743	3.4241	3.8913
C6	3.7195	2.4729	5.6709	4.2575	1.4135		6.5010	3.7784	2.4563	1.3807	6.2013	4.9742	2.7870	2.4083	4.6013	2.6809	6.2564	1.0871	7.5679	2.1449	7.1096	5.1333	3.8709	3.3914
C7	3.7404	4.8660	1.3807	2.4335	5.1148	6.5010		2.8327	4.2858	7.1165	1.4063	2.4203	5.2115	6.5543	4.0580	5.8324	2.1461	7.2279	1.0861	8.2023	2.1634	3.3940	5.0777	7.3265
C8	2.4732	2.8452	2.4563	1.4291	2.4852	3.7784	2.8327		1.4535	4.2858	2.4397	1.4130	2.5194	3.7845	3.4464	3.9322	3.4335	4.6389	3.9188	5.3719	3.4190	2.1672	2.7587	4.6580
C9	2.8452	2.4732	3.7784	2.4852	1.4291	2.4563	4.2858	1.4535		2.8327	3.7845	2.5194	1.4130	2.4397	3.9322	3.4464	4.6389	3.4335	5.3719	3.9188	4.6580	2.7587	2.1672	3.4190
C10	4.8660	3.7404	6.5010	5.1148	2.4335	1.3807	7.1165	4.2858	2.8327		6.5543	5.2115	2.4203	1.4063	5.8324	4.0580	7.2279	2.1461	8.2023	1.0861	7.3265	5.0777	3.3940	2.1634
C11	4.2363	5.0779	2.4083	2.8051	4.9240	6.2013	1.4063	2.4397	3.7845	6.5543		1.3831	4.3761	5.7586	4.8455	6.1384	3.3995	7.0784	2.1654	7.6273	1.0862	2.1275	4.0086	6.3897
C12	3.7475	4.2566	2.7870	2.4346	3.8000	4.9742	2.4203	1.4130	2.5194	5.2115	1.3831		2.9933	4.3761	4.6013	5.3436	3.8741	5.9200	3.4020	6.2750	2.1407	1.0842	2.6787	5.0191
C13	4.2566	3.7475	4.9742	3.8000	2.4346	2.7870	5.2115	2.5194	1.4130	2.4203	4.3761	2.9933		1.3831	5.3436	4.6013	5.9200	3.8741	6.2750	3.4020	5.0191	2.6787	1.0842	2.1407
C14	5.0779	4.2363	6.2013	4.9240	2.8051	2.4083	6.5543	3.7845	2.4397	1.4063	5.7586	4.3761	1.3831		6.1384	4.8455	7.0784	3.3995	7.6273	2.1654	6.3897	4.0086	2.1275	1.0862
H15	1.0871	2.1304	2.6809	2.1686	3.4229	4.6013	4.0580	3.4464	3.9322	5.8324	4.8455	4.6013	5.3436	6.1384		2.4661	2.4259	4.7321	4.7477	6.7414	5.9142	5.5634	5.9912	7.2081
H16	2.1304	1.0871	4.6013	3.4229	2.1686	2.6809	5.8324	3.9322	3.4464	4.0580	6.1384	5.3436	4.6013	4.8455	2.4661		4.7321	2.4259	6.7414	4.7477	7.2081	5.9912	5.5634	5.9142
H17	2.6784	4.0356	1.0871	2.1557	4.8667	6.2564	2.1461	3.4335	4.6389	7.2279	3.3995	3.8741	5.9200	7.0784	2.4259	4.7321		6.6939	2.4788	8.2655	4.2970	4.9581	6.1644	8.0345
H18	4.0356	2.6784	6.2564	4.8667	2.1557	1.0871	7.2279	4.6389	3.4335	2.1461	7.0784	5.9200	3.8741	3.3995	4.7321	2.4259	6.6939		8.2655	2.4788	8.0345	6.1644	4.9581	4.2970
H19	4.6160	5.8268	2.1449	3.4185	6.1726	7.5679	1.0861	3.9188	5.3719	8.2023	2.1654	3.4020	6.2750	7.6273	4.7477	6.7414	2.4788	8.2655		9.2881	2.4923	4.2841	6.0804	8.3762
H20	5.8268	4.6160	7.5679	6.1726	3.4185	2.1449	8.2023	5.3719	3.9188	1.0861	7.6273	6.2750	3.4020	2.1654	6.7414	4.7477	8.2655	2.4788	9.2881		8.3762	6.0804	4.2841	2.4923
H21	5.3225	6.1401	3.3914	3.8913	5.8927	7.1096	2.1634	3.4190	4.6580	7.3265	1.0862	2.1407	5.0191	6.3897	5.9142	7.2081	4.2970	8.0345	2.4923	8.3762		2.4414	4.4453	6.8851
H22	4.6336	4.9192	3.8709	3.4241	4.1743	5.1333	3.3940	2.1672	2.7587	5.0777	2.1275	1.0842	2.6787	4.0086	5.5634	5.9912	4.9581	6.1644	4.2841	6.0804	2.4414		2.0044	4.4453
H23	4.9192	4.6336	5.1333	4.1743	3.4241	3.8709	5.0777	2.7587	2.1672	3.3940	4.0086	2.6787	1.0842	2.1275	5.9912	5.5634	6.1644	4.9581	6.0804	4.2841	4.4453	2.0044		2.4414
H24	6.1401	5.3225	7.1096	5.8927	3.8913	3.3914	7.3265	4.6580	3.4190	2.1634	6.3897	5.0191	2.1407	1.0862	7.2081	5.9142	8.0345	4.2970	8.3762	2.4923	6.8851	4.4453	2.4414

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.147	C1	C2	H16	120.695
C1	C4	C3	120.524	C1	C4	C8	119.773
C2	C1	C4	121.147	C2	C1	H15	120.695
C2	C5	C6	120.524	C2	C5	C9	119.773
C3	C4	C8	119.703	C3	C7	C11	119.531
C3	C7	H19	120.428	C4	C1	H15	118.157
C4	C3	C7	121.053	C4	C3	H17	118.577
C4	C8	C9	119.079	C4	C8	C12	117.818
C5	C2	H16	118.157	C5	C6	C10	121.053
C5	C6	H18	118.577	C5	C9	C8	119.079
C5	C9	C13	117.818	C6	C5	C9	119.703
C6	C10	C14	119.531	C6	C10	H20	120.428
C7	C3	H17	120.370	C7	C11	C12	120.430
C7	C11	H21	119.792	C8	C9	C13	123.103
C8	C12	C11	121.466	C8	C12	H22	119.943
C9	C8	C12	123.103	C9	C13	C14	121.466
C9	C13	H23	119.943	C10	C6	H18	120.370
C10	C14	C13	120.430	C10	C14	H24	119.792
C11	C7	H19	120.041	C11	C12	H22	118.592
C12	C11	H21	119.778	C13	C14	H24	119.778
C14	C10	H20	120.041	C14	C13	H23	118.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.106
4	C	0.082
5	C	0.082
6	C	-0.106
7	C	-0.109
8	C	0.031
9	C	0.031
10	C	-0.109
11	C	-0.122
12	C	-0.086
13	C	-0.086
14	C	-0.122
15	H	0.082
16	H	0.082
17	H	0.082
18	H	0.082
19	H	0.094
20	H	0.094
21	H	0.093
22	H	0.086
23	H	0.086
24	H	0.093

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	-0.032	0.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-86.816	0.000	0.000
y	0.000	-71.441	0.000
z	0.000	0.000	-71.629

Traceless
	x	y	z
x	-15.281	0.000	0.000
y	0.000	7.781	0.000
z	0.000	0.000	7.499

Polar
3z²-r²	14.999
x²-y²	-15.374
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	10.204	0.000	0.000
y	0.000	38.424	0.000
z	0.000	0.000	25.854

<r²> (average value of r²) Å²

<r²>	734.318
(<r²>)^1/2	27.098

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)