CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-536.339125
Energy at 298.15K	-536.349698
HF Energy	-536.339125
Nuclear repulsion energy	775.008117

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3072	8.57
2	A₁	3225	3055	9.96
3	A₁	3212	3042	3.45
4	A₁	3209	3039	0.11
5	A₁	3167	3000	3.92
6	A₁	1686	1597	1.16
7	A₁	1671	1583	6.13
8	A₁	1588	1504	2.25
9	A₁	1507	1428	5.26
10	A₁	1479	1401	2.67
11	A₁	1385	1312	2.87
12	A₁	1340	1269	3.46
13	A₁	1310	1240	9.59
14	A₁	1252	1186	2.01
15	A₁	1219	1154	0.10
16	A₁	1194	1131	0.49
17	A₁	1143	1082	0.74
18	A₁	1079	1022	0.58
19	A₁	864	818	0.09
20	A₁	743	704	0.08
21	A₁	573	543	0.46
22	A₁	423	400	0.42
23	A₁	260	246	0.41
24	A₂	1066	1010	0.00
25	A₂	1049	994	0.00
26	A₂	1010	957	0.00
27	A₂	917	869	0.00
28	A₂	829	785	0.00
29	A₂	800	758	0.00
30	A₂	628	595	0.00
31	A₂	547	519	0.00
32	A₂	409	387	0.00
33	A₂	249	236	0.00
34	A₂	98	93	0.00
35	B₁	1067	1011	0.02
36	B₁	1019	965	2.22
37	B₁	920	871	18.27
38	B₁	864	818	78.71
39	B₁	778	737	101.31
40	B₁	757	717	0.81
41	B₁	517	489	6.92
42	B₁	446	422	11.17
43	B₁	235	223	5.46
44	B₁	105	99	1.12
45	B₂	3243	3072	7.40
46	B₂	3209	3040	9.77
47	B₂	3206	3037	0.07
48	B₂	3192	3023	0.51
49	B₂	3167	3000	2.04
50	B₂	1678	1589	0.88
51	B₂	1630	1544	0.01
52	B₂	1554	1472	9.07
53	B₂	1522	1442	18.52
54	B₂	1478	1400	1.53
55	B₂	1361	1289	0.12
56	B₂	1338	1268	0.00
57	B₂	1268	1201	0.78
58	B₂	1239	1174	1.28
59	B₂	1204	1140	1.74
60	B₂	1081	1024	4.25
61	B₂	1045	990	1.16
62	B₂	908	860	1.25
63	B₂	747	707	2.66
64	B₂	657	622	4.94
65	B₂	522	494	0.56
66	B₂	457	433	1.98

Unscaled Zero Point Vibrational Energy (zpe) 43392.1 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 41101.0 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 M06-2X/3-21G*

A	B	C
0.05377	0.01841	0.01371

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.677	2.099
C2	-0.677	2.099
C3	2.836	0.878
C4	1.422	0.864
C5	-1.422	0.864
C6	-2.836	0.878
C7	3.556	-0.298
C8	0.731	-0.377
C9	-0.731	-0.377
C10	-3.556	-0.298
C11	2.876	-1.532
C12	1.495	-1.568
C13	-1.495	-1.568
C14	-2.876	-1.532
H15	1.235	3.029
H16	-1.235	3.029
H17	3.346	1.836
H18	-3.346	1.836
H19	4.638	-0.278
H20	-4.638	-0.278
H21	3.440	-2.456
H22	0.995	-2.528
H23	-0.995	-2.528
H24	-3.440	-2.456

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		1.3543	2.4801	1.4418	2.4349	3.7192	3.7458	2.4762	2.8480	4.8643	4.2445	3.7571	4.2622	5.0798	1.0845	2.1263	2.6817	4.0316	4.6192	5.8224	5.3276	4.6375	4.9195	6.1401
C2	1.3543		3.7192	2.4349	1.4418	2.4801	4.8643	2.8480	2.4762	3.7458	5.0798	4.2622	3.7571	4.2445	2.1263	1.0845	4.0316	2.6817	5.8224	4.6192	6.1401	4.9195	4.6375	5.3276
C3	2.4801	3.7192		1.4146	4.2575	5.6720	1.3789	2.4507	3.7812	6.4990	2.4103	2.7896	4.9743	6.1992	2.6812	4.6042	1.0847	6.2555	2.1409	7.5630	3.3887	3.8713	5.1262	7.1068
C4	1.4418	2.4349	1.4146		2.8430	4.2575	2.4301	1.4200	2.4845	5.1110	2.8027	2.4333	3.7978	4.9199	2.1728	3.4268	2.1556	4.8653	3.4133	6.1663	3.8858	3.4184	4.1647	5.8872
C5	2.4349	1.4418	4.2575	2.8430		1.4146	5.1110	2.4845	1.4200	2.4301	4.9199	3.7978	2.4333	2.8027	3.4268	2.1728	4.8653	2.1556	6.1663	3.4133	5.8872	4.1647	3.4184	3.8858
C6	3.7192	2.4801	5.6720	4.2575	1.4146		6.4990	3.7812	2.4507	1.3789	6.1992	4.9743	2.7896	2.4103	4.6042	2.6812	6.2555	1.0847	7.5630	2.1409	7.1068	5.1262	3.8713	3.3887
C7	3.7458	4.8643	1.3789	2.4301	5.1110	6.4990		2.8258	4.2873	7.1113	1.4088	2.4204	5.2081	6.5485	4.0563	5.8326	2.1439	7.2237	1.0827	8.1938	2.1614	3.3950	5.0678	7.3210
C8	2.4762	2.8480	2.4507	1.4200	2.4845	3.7812	2.8258		1.4619	4.2873	2.4360	1.4155	2.5249	3.7870	3.4427	3.9323	3.4252	4.6383	3.9085	5.3700	3.4152	2.1671	2.7580	4.6606
C9	2.8480	2.4762	3.7812	2.4845	1.4200	2.4507	4.2873	1.4619		2.8258	3.7870	2.5249	1.4155	2.4360	3.9323	3.4427	4.6383	3.4252	5.3700	3.9085	4.6606	2.7580	2.1671	3.4152
C10	4.8643	3.7458	6.4990	5.1110	2.4301	1.3789	7.1113	4.2873	2.8258		6.5485	5.2081	2.4204	1.4088	5.8326	4.0563	7.2237	2.1439	8.1938	1.0827	7.3210	5.0678	3.3950	2.1614
C11	4.2445	5.0798	2.4103	2.8027	4.9199	6.1992	1.4088	2.4360	3.7870	6.5485		1.3808	4.3710	5.7512	4.8469	6.1398	3.4001	7.0743	2.1633	7.6177	1.0831	2.1277	3.9969	6.3829
C12	3.7571	4.2622	2.7896	2.4333	3.7978	4.9743	2.4204	1.4155	2.5249	5.2081	1.3808		2.9905	4.3710	4.6043	5.3466	3.8742	5.9178	3.3976	6.2677	2.1380	1.0819	2.6690	5.0145
C13	4.2622	3.7571	4.9743	3.7978	2.4333	2.7896	5.2081	2.5249	1.4155	2.4204	4.3710	2.9905		1.3808	5.3466	4.6043	5.9178	3.8742	6.2677	3.3976	5.0145	2.6690	1.0819	2.1380
C14	5.0798	4.2445	6.1992	4.9199	2.8027	2.4103	6.5485	3.7870	2.4360	1.4088	5.7512	4.3710	1.3808		6.1398	4.8469	7.0743	3.4001	7.6177	2.1633	6.3829	3.9969	2.1277	1.0831
H15	1.0845	2.1263	2.6812	2.1728	3.4268	4.6042	4.0563	3.4427	3.9323	5.8326	4.8469	4.6043	5.3466	6.1398		2.4700	2.4248	4.7337	4.7449	6.7399	5.9118	5.5617	5.9874	7.2071
H16	2.1263	1.0845	4.6042	3.4268	2.1728	2.6812	5.8326	3.9323	3.4427	4.0563	6.1398	5.3466	4.6043	4.8469	2.4700		4.7337	2.4248	6.7399	4.7449	7.2071	5.9874	5.5617	5.9118
H17	2.6817	4.0316	1.0847	2.1556	4.8653	6.2555	2.1439	3.4252	4.6383	7.2237	3.4001	3.8742	5.9178	7.0743	2.4248	4.7337		6.6917	2.4770	8.2589	4.2929	4.9560	6.1549	8.0292
H18	4.0316	2.6817	6.2555	4.8653	2.1556	1.0847	7.2237	4.6383	3.4252	2.1439	7.0743	5.9178	3.8742	3.4001	4.7337	2.4248	6.6917		8.2589	2.4770	8.0292	6.1549	4.9560	4.2929
H19	4.6192	5.8224	2.1409	3.4133	6.1663	7.5630	1.0827	3.9085	5.3700	8.1938	2.1633	3.3976	6.2677	7.6177	4.7449	6.7399	2.4770	8.2589		9.2763	2.4865	4.2817	6.0662	8.3668
H20	5.8224	4.6192	7.5630	6.1663	3.4133	2.1409	8.1938	5.3700	3.9085	1.0827	7.6177	6.2677	3.3976	2.1633	6.7399	4.7449	8.2589	2.4770	9.2763		8.3668	6.0662	4.2817	2.4865
H21	5.3276	6.1401	3.3887	3.8858	5.8872	7.1068	2.1614	3.4152	4.6606	7.3210	1.0831	2.1380	5.0145	6.3829	5.9118	7.2071	4.2929	8.0292	2.4865	8.3668		2.4457	4.4359	6.8800
H22	4.6375	4.9195	3.8713	3.4184	4.1647	5.1262	3.3950	2.1671	2.7580	5.0678	2.1277	1.0819	2.6690	3.9969	5.5617	5.9874	4.9560	6.1549	4.2817	6.0662	2.4457		1.9907	4.4359
H23	4.9195	4.6375	5.1262	4.1647	3.4184	3.8713	5.0678	2.7580	2.1671	3.3950	3.9969	2.6690	1.0819	2.1277	5.9874	5.5617	6.1549	4.9560	6.0662	4.2817	4.4359	1.9907		2.4457
H24	6.1401	5.3276	7.1068	5.8872	3.8858	3.3887	7.3210	4.6606	3.4152	2.1614	6.3829	5.0145	2.1380	1.0831	7.2071	5.9118	8.0292	4.2929	8.3668	2.4865	6.8800	4.4359	2.4457

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.083	C1	C2	H16	120.957
C1	C4	C3	120.515	C1	C4	C8	119.819
C2	C1	C4	121.083	C2	C1	H15	120.957
C2	C5	C6	120.515	C2	C5	C9	119.819
C3	C4	C8	119.666	C3	C7	C11	119.677
C3	C7	H19	120.377	C4	C1	H15	117.960
C4	C3	C7	120.892	C4	C3	H17	118.603
C4	C8	C9	119.098	C4	C8	C12	118.221
C5	C2	H16	117.960	C5	C6	C10	120.892
C5	C6	H18	118.603	C5	C9	C8	119.098
C5	C9	C13	118.221	C6	C5	C9	119.666
C6	C10	C14	119.677	C6	C10	H20	120.377
C7	C3	H17	120.504	C7	C11	C12	120.366
C7	C11	H21	119.732	C8	C9	C13	122.681
C8	C12	C11	121.178	C8	C12	H22	119.800
C9	C8	C12	122.681	C9	C13	C14	121.178
C9	C13	H23	119.800	C10	C6	H18	120.504
C10	C14	C13	120.366	C10	C14	H24	119.732
C11	C7	H19	119.946	C11	C12	H22	119.023
C12	C11	H21	119.901	C13	C14	H24	119.901
C14	C10	H20	119.946	C14	C13	H23	119.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.176
3	C	-0.182
4	C	-0.058
5	C	-0.058
6	C	-0.182
7	C	-0.208
8	C	-0.032
9	C	-0.032
10	C	-0.208
11	C	-0.205
12	C	-0.189
13	C	-0.189
14	C	-0.205
15	H	0.207
16	H	0.207
17	H	0.207
18	H	0.207
19	H	0.212
20	H	0.212
21	H	0.212
22	H	0.210
23	H	0.210
24	H	0.212

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	-90.265	0.000	0.000
y	0.000	-68.297	0.000
z	0.000	0.000	-69.053

Traceless
	x	y	z
x	-21.590	0.000	0.000
y	0.000	11.362	0.000
z	0.000	0.000	10.228

Polar
3z²-r²	20.455
x²-y²	-21.968
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	4.755	0.000	0.000
y	0.000	31.823	0.000
z	0.000	0.000	21.755

<r²> (average value of r²) Å²

<r²>	733.544
(<r²>)^1/2	27.084

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)