CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-539.205575
Energy at 298.15K	-539.215493
HF Energy	-539.205575
Nuclear repulsion energy	771.471798

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3111	34.24
2	A₁	3149	3095	1.30
3	A₁	3137	3083	51.59
4	A₁	3133	3079	15.90
5	A₁	3120	3066	7.60
6	A₁	1624	1596	0.14
7	A₁	1610	1582	1.51
8	A₁	1534	1508	1.79
9	A₁	1443	1418	2.16
10	A₁	1432	1407	1.19
11	A₁	1370	1346	0.90
12	A₁	1309	1287	1.41
13	A₁	1248	1226	12.04
14	A₁	1221	1200	1.37
15	A₁	1169	1149	0.46
16	A₁	1157	1137	0.03
17	A₁	1095	1076	2.39
18	A₁	1047	1029	1.53
19	A₁	827	813	0.03
20	A₁	711	699	0.05
21	A₁	548	538	0.22
22	A₁	406	399	0.51
23	A₁	246	242	0.44
24	A₂	954	938	0.00
25	A₂	941	924	0.00
26	A₂	914	899	0.00
27	A₂	839	825	0.00
28	A₂	765	752	0.00
29	A₂	739	726	0.00
30	A₂	581	571	0.00
31	A₂	522	513	0.00
32	A₂	388	381	0.00
33	A₂	234	230	0.00
34	A₂	86	85	0.00
35	B₁	955	939	0.01
36	B₁	925	909	3.03
37	B₁	849	835	13.61
38	B₁	798	784	61.29
39	B₁	718	706	86.26
40	B₁	699	687	1.21
41	B₁	490	482	4.95
42	B₁	421	414	7.82
43	B₁	219	215	4.07
44	B₁	93	91	0.94
45	B₂	3157	3102	21.06
46	B₂	3146	3092	62.67
47	B₂	3132	3078	0.19
48	B₂	3121	3067	4.22
49	B₂	3117	3063	0.46
50	B₂	1623	1595	0.05
51	B₂	1575	1548	0.14
52	B₂	1508	1482	4.94
53	B₂	1463	1438	8.47
54	B₂	1419	1395	0.23
55	B₂	1372	1349	0.47
56	B₂	1277	1255	0.01
57	B₂	1223	1202	0.28
58	B₂	1168	1148	0.36
59	B₂	1144	1124	2.08
60	B₂	1043	1025	7.51
61	B₂	996	979	2.18
62	B₂	871	856	1.77
63	B₂	714	702	1.76
64	B₂	619	608	5.14
65	B₂	497	488	1.00
66	B₂	439	432	1.77

Unscaled Zero Point Vibrational Energy (zpe) 41726.1 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 41008.4 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 B97D3/6-31+G**

A	B	C
0.05341	0.01822	0.01359

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.685	2.102
C2	-0.685	2.102
C3	2.848	0.884
C4	1.428	0.872
C5	-1.428	0.872
C6	-2.848	0.884
C7	3.575	-0.299
C8	0.730	-0.382
C9	-0.730	-0.382
C10	-3.575	-0.299
C11	2.892	-1.536
C12	1.502	-1.573
C13	-1.502	-1.573
C14	-2.892	-1.536
H15	1.238	3.041
H16	-1.238	3.041
H17	3.361	1.846
H18	-3.361	1.846
H19	4.664	-0.275
H20	-4.664	-0.275
H21	3.457	-2.469
H22	1.007	-2.541
H23	-1.007	-2.541
H24	-3.457	-2.469

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		1.3691	2.4827	1.4370	2.4444	3.7365	3.7573	2.4841	2.8581	4.8894	4.2554	3.7642	4.2758	5.1018	1.0908	2.1403	2.6889	4.0539	4.6356	5.8533	5.3454	4.6541	4.9414	6.1675
C2	1.3691		3.7365	2.4444	1.4370	2.4827	4.8894	2.8581	2.4841	3.7573	5.1018	4.2758	3.7642	4.2554	2.1403	1.0908	4.0539	2.6889	5.8533	4.6356	6.1675	4.9414	4.6541	5.3454
C3	2.4827	3.7365		1.4199	4.2759	5.6958	1.3882	2.4676	3.7947	6.5307	2.4204	2.8009	4.9955	6.2293	2.6919	4.6210	1.0909	6.2833	2.1547	7.6012	3.4073	3.8885	5.1563	7.1404
C4	1.4370	2.4444	1.4199		2.8560	4.2759	2.4454	1.4353	2.4955	5.1380	2.8184	2.4457	3.8159	4.9461	2.1778	3.4375	2.1649	4.8874	3.4337	6.1995	3.9084	3.4391	4.1925	5.9177
C5	2.4444	1.4370	4.2759	2.8560		1.4199	5.1380	2.4955	1.4353	2.4454	4.9461	3.8159	2.4457	2.8184	3.4375	2.1778	4.8874	2.1649	6.1995	3.4337	5.9177	4.1925	3.4391	3.9084
C6	3.7365	2.4827	5.6958	4.2759	1.4199		6.5307	3.7947	2.4676	1.3882	6.2293	4.9955	2.8009	2.4204	4.6210	2.6919	6.2833	1.0909	7.6012	2.1547	7.1404	5.1563	3.8885	3.4073
C7	3.7573	4.8894	1.3882	2.4454	5.1380	6.5307		2.8465	4.3052	7.1497	1.4131	2.4328	5.2342	6.5843	4.0765	5.8588	2.1559	7.2603	1.0898	8.2393	2.1730	3.4093	5.1008	7.3586
C8	2.4841	2.8581	2.4676	1.4353	2.4955	3.7947	2.8465		1.4591	4.3052	2.4514	1.4193	2.5294	3.8013	3.4610	3.9487	3.4483	4.6583	3.9363	5.3951	3.4338	2.1770	2.7707	4.6775
C9	2.8581	2.4841	3.7947	2.4955	1.4353	2.4676	4.3052	1.4591		2.8465	3.8013	2.5294	1.4193	2.4514	3.9487	3.4610	4.6583	3.4483	5.3951	3.9363	4.6775	2.7707	2.1770	3.4338
C10	4.8894	3.7573	6.5307	5.1380	2.4454	1.3882	7.1497	4.3052	2.8465		6.5843	5.2342	2.4328	1.4131	5.8588	4.0765	7.2603	2.1559	8.2393	1.0898	7.3586	5.1008	3.4093	2.1730
C11	4.2554	5.1018	2.4204	2.8184	4.9461	6.2293	1.4131	2.4514	3.8013	6.5843		1.3906	4.3944	5.7844	4.8673	6.1658	3.4149	7.1097	2.1751	7.6611	1.0900	2.1366	4.0263	6.4169
C12	3.7642	4.2758	2.8009	2.4457	3.8159	4.9955	2.4328	1.4193	2.5294	5.2342	1.3906		3.0041	4.3944	4.6216	5.3665	3.8917	5.9448	3.4182	6.3015	2.1502	1.0879	2.6892	5.0390
C13	4.2758	3.7642	4.9955	3.8159	2.4457	2.8009	5.2342	2.5294	1.4193	2.4328	4.3944	3.0041		1.3906	5.3665	4.6216	5.9448	3.8917	6.3015	3.4182	5.0390	2.6892	1.0879	2.1502
C14	5.1018	4.2554	6.2293	4.9461	2.8184	2.4204	6.5843	3.8013	2.4514	1.4131	5.7844	4.3944	1.3906		6.1658	4.8673	7.1097	3.4149	7.6611	2.1751	6.4169	4.0263	2.1366	1.0900
H15	1.0908	2.1403	2.6919	2.1778	3.4375	4.6210	4.0765	3.4610	3.9487	5.8588	4.8673	4.6216	5.3665	6.1658		2.4767	2.4362	4.7524	4.7684	6.7707	5.9400	5.5875	6.0172	7.2391
H16	2.1403	1.0908	4.6210	3.4375	2.1778	2.6919	5.8588	3.9487	3.4610	4.0765	6.1658	5.3665	4.6216	4.8673	2.4767		4.7524	2.4362	6.7707	4.7684	7.2391	6.0172	5.5875	5.9400
H17	2.6889	4.0539	1.0909	2.1649	4.8874	6.2833	2.1559	3.4483	4.6583	7.2603	3.4149	3.8917	5.9448	7.1097	2.4362	4.7524		6.7225	2.4897	8.3013	4.3161	4.9794	6.1911	8.0686
H18	4.0539	2.6889	6.2833	4.8874	2.1649	1.0909	7.2603	4.6583	3.4483	2.1559	7.1097	5.9448	3.8917	3.4149	4.7524	2.4362	6.7225		8.3013	2.4897	8.0686	6.1911	4.9794	4.3161
H19	4.6356	5.8533	2.1547	3.4337	6.1995	7.6012	1.0898	3.9363	5.3951	8.2393	2.1751	3.4182	6.3015	7.6611	4.7684	6.7707	2.4897	8.3013		9.3288	2.5042	4.3028	6.1071	8.4121
H20	5.8533	4.6356	7.6012	6.1995	3.4337	2.1547	8.2393	5.3951	3.9363	1.0898	7.6611	6.3015	3.4182	2.1751	6.7707	4.7684	8.3013	2.4897	9.3288		8.4121	6.1071	4.3028	2.5042
H21	5.3454	6.1675	3.4073	3.9084	5.9177	7.1404	2.1730	3.4338	4.6775	7.3586	1.0900	2.1502	5.0390	6.4169	5.9400	7.2391	4.3161	8.0686	2.5042	8.4121		2.4510	4.4638	6.9132
H22	4.6541	4.9414	3.8885	3.4391	4.1925	5.1563	3.4093	2.1770	2.7707	5.1008	2.1366	1.0879	2.6892	4.0263	5.5875	6.0172	4.9794	6.1911	4.3028	6.1071	2.4510		2.0133	4.4638
H23	4.9414	4.6541	5.1563	4.1925	3.4391	3.8885	5.1008	2.7707	2.1770	3.4093	4.0263	2.6892	1.0879	2.1366	6.0172	5.5875	6.1911	4.9794	6.1071	4.3028	4.4638	2.0133		2.4510
H24	6.1675	5.3454	7.1404	5.9177	3.9084	3.4073	7.3586	4.6775	3.4338	2.1730	6.4169	5.0390	2.1502	1.0900	7.2391	5.9400	8.0686	4.3161	8.4121	2.5042	6.9132	4.4638	2.4510

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.136	C1	C2	H16	120.676
C1	C4	C3	120.508	C1	C4	C8	119.774
C2	C1	C4	121.136	C2	C1	H15	120.676
C2	C5	C6	120.508	C2	C5	C9	119.774
C3	C4	C8	119.718	C3	C7	C11	119.498
C3	C7	H19	120.432	C4	C1	H15	118.188
C4	C3	C7	121.071	C4	C3	H17	118.577
C4	C8	C9	119.089	C4	C8	C12	117.808
C5	C2	H16	118.188	C5	C6	C10	121.071
C5	C6	H18	118.577	C5	C9	C8	119.089
C5	C9	C13	117.808	C6	C5	C9	119.718
C6	C10	C14	119.498	C6	C10	H20	120.432
C7	C3	H17	120.352	C7	C11	C12	120.419
C7	C11	H21	119.813	C8	C9	C13	123.102
C8	C12	C11	121.485	C8	C12	H22	119.989
C9	C8	C12	123.102	C9	C13	C14	121.485
C9	C13	H23	119.989	C10	C6	H18	120.352
C10	C14	C13	120.419	C10	C14	H24	119.813
C11	C7	H19	120.070	C11	C12	H22	118.526
C12	C11	H21	119.768	C13	C14	H24	119.768
C14	C10	H20	120.070	C14	C13	H23	118.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	-0.070
3	C	-0.105
4	C	0.358
5	C	0.358
6	C	-0.105
7	C	-0.280
8	C	-0.159
9	C	-0.159
10	C	-0.280
11	C	-0.321
12	C	-0.081
13	C	-0.081
14	C	-0.321
15	H	0.134
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.135
20	H	0.135
21	H	0.134
22	H	0.122
23	H	0.122
24	H	0.134

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	-0.024	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-88.491	0.000	0.000
y	0.000	-71.519	0.000
z	0.000	0.000	-71.717

Traceless
	x	y	z
x	-16.873	0.000	0.000
y	0.000	8.584	0.000
z	0.000	0.000	8.288

Polar
3z²-r²	16.576
x²-y²	-16.971
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	12.172	0.000	0.000
y	0.000	39.264	0.000
z	0.000	0.000	26.523

<r²> (average value of r²) Å²

<r²>	740.854
(<r²>)^1/2	27.219

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)