CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-536.193519
Energy at 298.15K	-536.204632
HF Energy	-536.193519
Nuclear repulsion energy	781.458357

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3384	3067	19.54
2	A₁	3346	3033	1.92
3	A₁	3339	3027	34.69
4	A₁	3328	3016	21.65
5	A₁	3316	3006	0.80
6	A₁	1818	1648	0.15
7	A₁	1786	1619	2.46
8	A₁	1689	1531	2.68
9	A₁	1591	1442	4.64
10	A₁	1571	1424	2.65
11	A₁	1450	1314	0.39
12	A₁	1394	1264	4.67
13	A₁	1356	1229	6.60
14	A₁	1295	1174	1.06
15	A₁	1275	1156	0.00
16	A₁	1199	1087	0.68
17	A₁	1172	1063	0.03
18	A₁	1090	988	1.06
19	A₁	896	812	0.54
20	A₁	772	700	0.15
21	A₁	589	534	0.45
22	A₁	436	395	0.58
23	A₁	263	238	0.48
24	A₂	1111	1007	0.00
25	A₂	1102	999	0.00
26	A₂	1077	976	0.00
27	A₂	976	885	0.00
28	A₂	884	801	0.00
29	A₂	848	769	0.00
30	A₂	649	589	0.00
31	A₂	600	544	0.00
32	A₂	440	399	0.00
33	A₂	265	240	0.00
34	A₂	106	96	0.00
35	B₁	1110	1006	0.03
36	B₁	1087	985	2.87
37	B₁	979	888	11.62
38	B₁	916	830	66.29
39	B₁	829	751	97.69
40	B₁	790	716	3.68
41	B₁	552	501	6.71
42	B₁	480	435	9.97
43	B₁	251	228	4.96
44	B₁	109	99	1.01
45	B₂	3358	3044	4.57
46	B₂	3344	3031	60.30
47	B₂	3328	3016	0.00
48	B₂	3318	3008	0.88
49	B₂	3314	3004	0.11
50	B₂	1798	1630	0.51
51	B₂	1756	1592	0.15
52	B₂	1655	1500	9.90
53	B₂	1611	1461	13.16
54	B₂	1560	1414	0.77
55	B₂	1409	1277	0.00
56	B₂	1384	1255	0.07
57	B₂	1312	1190	0.04
58	B₂	1255	1138	0.00
59	B₂	1250	1133	2.44
60	B₂	1130	1024	2.69
61	B₂	1083	981	3.15
62	B₂	951	862	2.92
63	B₂	770	698	3.95
64	B₂	675	611	6.06
65	B₂	537	487	0.94
66	B₂	473	429	2.44

Unscaled Zero Point Vibrational Energy (zpe) 45393.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 41144.3 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 HF/Def2TZVPP

A	B	C
0.05484	0.01866	0.01392

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.666	2.072
C2	-0.666	2.072
C3	2.808	0.869
C4	1.406	0.847
C5	-1.406	0.847
C6	-2.808	0.869
C7	3.528	-0.285
C8	0.728	-0.379
C9	-0.728	-0.379
C10	-3.528	-0.285
C11	2.862	-1.509
C12	1.500	-1.553
C13	-1.500	-1.553
C14	-2.862	-1.509
H15	1.208	2.998
H16	-1.208	2.998
H17	3.310	1.817
H18	-3.310	1.817
H19	4.600	-0.255
H20	-4.600	-0.255
H21	3.423	-2.422
H22	1.027	-2.510
H23	-1.027	-2.510
H24	-3.423	-2.422

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		1.3327	2.4569	1.4319	2.4082	3.6772	3.7076	2.4524	2.8203	4.8115	4.2002	3.7194	4.2228	5.0268	1.0724	2.0907	2.6562	3.9848	4.5706	5.7577	5.2724	4.5962	4.8849	6.0763
C2	1.3327		3.6772	2.4082	1.4319	2.4569	4.8115	2.8203	2.4524	3.7076	5.0268	4.2228	3.7194	4.2002	2.0907	1.0724	3.9848	2.6562	5.7577	4.5706	6.0763	4.8849	4.5962	5.2724
C3	2.4569	3.6772		1.4019	4.2148	5.6164	1.3596	2.4261	3.7497	6.4407	2.3778	2.7520	4.9418	6.1479	2.6631	4.5460	1.0727	6.1915	2.1150	7.4929	3.3477	3.8193	5.1109	7.0466
C4	1.4319	2.4082	1.4019		2.8130	4.2148	2.4045	1.4012	2.4613	5.0628	2.7683	2.4009	3.7686	4.8747	2.1602	3.3860	2.1366	4.8154	3.3782	6.1066	3.8405	3.3777	4.1456	5.8315
C5	2.4082	1.4319	4.2148	2.8130		1.4019	5.0628	2.4613	1.4012	2.4045	4.8747	3.7686	2.4009	2.7683	3.3860	2.1602	4.8154	2.1366	6.1066	3.3782	5.8315	4.1456	3.3777	3.8405
C6	3.6772	2.4569	5.6164	4.2148	1.4019		6.4407	3.7497	2.4261	1.3596	6.1479	4.9418	2.7520	2.3778	4.5460	2.6631	6.1915	1.0727	7.4929	2.1150	7.0466	5.1109	3.8193	3.3477
C7	3.7076	4.8115	1.3596	2.4045	5.0628	6.4407		2.8022	4.2572	7.0567	1.3938	2.3921	5.1856	6.5060	4.0194	5.7628	2.1125	7.1541	1.0720	8.1283	2.1401	3.3480	5.0696	7.2723
C8	2.4524	2.8203	2.4261	1.4012	2.4613	3.7497	2.8022		1.4555	4.2572	2.4141	1.4045	2.5177	3.7627	3.4110	3.8927	3.3899	4.5965	3.8741	5.3291	3.3817	2.1513	2.7599	4.6260
C9	2.8203	2.4524	3.7497	2.4613	1.4012	2.4261	4.2572	1.4555		2.8022	3.7627	2.5177	1.4045	2.4141	3.8927	3.4110	4.5965	3.3899	5.3291	3.8741	4.6260	2.7599	2.1513	3.3817
C10	4.8115	3.7076	6.4407	5.0628	2.4045	1.3596	7.0567	4.2572	2.8022		6.5060	5.1856	2.3921	1.3938	5.7628	4.0194	7.1541	2.1125	8.1283	1.0720	7.2723	5.0696	3.3480	2.1401
C11	4.2002	5.0268	2.3778	2.7683	4.8747	6.1479	1.3938	2.4141	3.7627	6.5060		1.3623	4.3616	5.7230	4.7999	6.0721	3.3553	7.0105	2.1431	7.5659	1.0722	2.0901	4.0151	6.3503
C12	3.7194	4.2228	2.7520	2.4009	3.7686	4.9418	2.3921	1.4045	2.5177	5.1856	1.3623		2.9998	4.3616	4.5595	5.2952	3.8247	5.8726	3.3605	6.2362	2.1104	1.0678	2.7020	4.9989
C13	4.2228	3.7194	4.9418	3.7686	2.4009	2.7520	5.1856	2.5177	1.4045	2.3921	4.3616	2.9998		1.3623	5.2952	4.5595	5.8726	3.8247	6.2362	3.3605	4.9989	2.7020	1.0678	2.1104
C14	5.0268	4.2002	6.1479	4.8747	2.7683	2.3778	6.5060	3.7627	2.4141	1.3938	5.7230	4.3616	1.3623		6.0721	4.7999	7.0105	3.3553	7.5659	2.1431	6.3503	4.0151	2.0901	1.0722
H15	1.0724	2.0907	2.6631	2.1602	3.3860	4.5460	4.0194	3.4110	3.8927	5.7628	4.7999	4.5595	5.2952	6.0721		2.4168	2.4109	4.6704	4.6994	6.6572	5.8547	5.5104	5.9437	7.1289
H16	2.0907	1.0724	4.5460	3.3860	2.1602	2.6631	5.7628	3.8927	3.4110	4.0194	6.0721	5.2952	4.5595	4.7999	2.4168		4.6704	2.4109	6.6572	4.6994	7.1289	5.9437	5.5104	5.8547
H17	2.6562	3.9848	1.0727	2.1366	4.8154	6.1915	2.1125	3.3899	4.5965	7.1541	3.3553	3.8247	5.8726	7.0105	2.4109	4.6704		6.6205	2.4405	8.1770	4.2402	4.8919	6.1259	7.9561
H18	3.9848	2.6562	6.1915	4.8154	2.1366	1.0727	7.1541	4.5965	3.3899	2.1125	7.0105	5.8726	3.8247	3.3553	4.6704	2.4109	6.6205		8.1770	2.4405	7.9561	6.1259	4.8919	4.2402
H19	4.5706	5.7577	2.1150	3.3782	6.1066	7.4929	1.0720	3.8741	5.3291	8.1283	2.1431	3.3605	6.2362	7.5659	4.6994	6.6572	2.4405	8.1770		9.1998	2.4659	4.2248	6.0615	8.3101
H20	5.7577	4.5706	7.4929	6.1066	3.3782	2.1150	8.1283	5.3291	3.8741	1.0720	7.5659	6.2362	3.3605	2.1431	6.6572	4.6994	8.1770	2.4405	9.1998		8.3101	6.0615	4.2248	2.4659
H21	5.2724	6.0763	3.3477	3.8405	5.8315	7.0466	2.1401	3.3817	4.6260	7.2723	1.0722	2.1104	4.9989	6.3503	5.8547	7.1289	4.2402	7.9561	2.4659	8.3101		2.3975	4.4504	6.8455
H22	4.5962	4.8849	3.8193	3.3777	4.1456	5.1109	3.3480	2.1513	2.7599	5.0696	2.0901	1.0678	2.7020	4.0151	5.5104	5.9437	4.8919	6.1259	4.2248	6.0615	2.3975		2.0536	4.4504
H23	4.8849	4.5962	5.1109	4.1456	3.3777	3.8193	5.0696	2.7599	2.1513	3.3480	4.0151	2.7020	1.0678	2.0901	5.9437	5.5104	6.1259	4.8919	6.0615	4.2248	4.4504	2.0536		2.3975
H24	6.0763	5.2724	7.0466	5.8315	3.8405	3.3477	7.2723	4.6260	3.3817	2.1401	6.3503	4.9989	2.1104	1.0722	7.1289	5.8547	7.9561	4.2402	8.3101	2.4659	6.8455	4.4504	2.3975

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.123	C1	C2	H16	120.361
C1	C4	C3	120.221	C1	C4	C8	119.905
C2	C1	C4	121.123	C2	C1	H15	120.361
C2	C5	C6	120.221	C2	C5	C9	119.905
C3	C4	C8	119.874	C3	C7	C11	119.436
C3	C7	H19	120.416	C4	C1	H15	118.516
C4	C3	C7	121.080	C4	C3	H17	118.807
C4	C8	C9	118.972	C4	C8	C12	117.677
C5	C2	H16	118.516	C5	C6	C10	121.080
C5	C6	H18	118.807	C5	C9	C8	118.972
C5	C9	C13	117.677	C6	C5	C9	119.874
C6	C10	C14	119.436	C6	C10	H20	120.416
C7	C3	H17	120.113	C7	C11	C12	120.429
C7	C11	H21	119.853	C8	C9	C13	123.351
C8	C12	C11	121.505	C8	C12	H22	120.350
C9	C8	C12	123.351	C9	C13	C14	121.505
C9	C13	H23	120.350	C10	C6	H18	120.113
C10	C14	C13	120.429	C10	C14	H24	119.853
C11	C7	H19	120.148	C11	C12	H22	118.145
C12	C11	H21	119.718	C13	C14	H24	119.718
C14	C10	H20	120.148	C14	C13	H23	118.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.076
4	C	0.020
5	C	0.020
6	C	-0.076
7	C	-0.100
8	C	0.100
9	C	0.100
10	C	-0.100
11	C	-0.074
12	C	-0.194
13	C	-0.194
14	C	-0.074
15	H	0.090
16	H	0.090
17	H	0.089
18	H	0.089
19	H	0.095
20	H	0.095
21	H	0.094
22	H	0.082
23	H	0.082
24	H	0.094

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	-0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-89.677	0.000	0.000
y	0.000	-71.176	0.000
z	0.000	0.000	-71.367

Traceless
	x	y	z
x	-18.406	0.000	0.000
y	0.000	9.346	0.000
z	0.000	0.000	9.060

Polar
3z²-r²	18.120
x²-y²	-18.501
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	11.678	0.000	0.000
y	0.000	33.784	0.000
z	0.000	0.000	23.703

<r²> (average value of r²) Å²

<r²>	724.310
(<r²>)^1/2	26.913

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)