CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-385.512742
Energy at 298.15K	-385.520927
HF Energy	-385.512742
Nuclear repulsion energy	456.905759

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	3098	0.00
2	A_g	3093	3072	0.00
3	A_g	1571	1560	0.00
4	A_g	1447	1437	0.00
5	A_g	1383	1374	0.00
6	A_g	1145	1137	0.00
7	A_g	1024	1017	0.00
8	A_g	757	752	0.00
9	A_g	507	503	0.00
10	A_u	953	947	0.00
11	A_u	820	815	0.00
12	A_u	619	615	0.00
13	A_u	179	178	0.00
14	B_1g	921	914	0.00
15	B_1g	703	698	0.00
16	B_1g	381	378	0.00
17	B_1u	3106	3085	52.53
18	B_1u	3088	3067	9.93
19	B_1u	1596	1585	3.45
20	B_1u	1375	1365	5.17
21	B_1u	1251	1242	6.74
22	B_1u	1117	1110	5.19
23	B_1u	788	782	0.07
24	B_1u	353	351	1.21
25	B_2g	959	953	0.00
26	B_2g	870	864	0.00
27	B_2g	765	760	0.00
28	B_2g	463	460	0.00
29	B_2u	3119	3097	41.21
30	B_2u	3091	3070	0.54
31	B_2u	1509	1499	8.03
32	B_2u	1381	1371	0.90
33	B_2u	1213	1204	1.32
34	B_2u	1143	1135	0.41
35	B_2u	1018	1011	8.08
36	B_2u	614	610	2.93
37	B_3g	3106	3084	0.00
38	B_3g	3087	3066	0.00
39	B_3g	1623	1612	0.00
40	B_3g	1450	1440	0.00
41	B_3g	1232	1224	0.00
42	B_3g	1137	1129	0.00
43	B_3g	924	918	0.00
44	B_3g	501	498	0.00
45	B_3u	937	931	3.46
46	B_3u	773	768	101.38
47	B_3u	469	466	18.68
48	B_3u	166	165	2.26

Unscaled Zero Point Vibrational Energy (zpe) 31424.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 31208.0 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.10386	0.04101	0.02940

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.403
C2	2.434	0.708
C3	2.434	-0.708
C4	1.244	-1.403
C5	-1.244	-1.403
C6	-2.434	-0.708
C7	-2.434	0.708
C8	-1.244	1.403
C9	0.000	0.718
C10	0.000	-0.718
H11	1.241	2.495
H12	3.383	1.246
H13	3.383	-1.246
H14	1.241	-2.495
H15	-1.241	-2.495
H16	-3.383	-1.246
H17	-3.383	1.246
H18	-1.241	2.495

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3788	2.4236	2.8066	3.7505	4.2411	3.7436	2.4878	1.4201	2.4593	1.0921	2.1450	3.4055	3.8987	4.6232	5.3320	4.6297	2.7142
C2	1.3788		1.4156	2.4236	4.2411	5.0705	4.8689	3.7436	2.4345	2.8214	2.1495	1.0909	2.1723	3.4184	4.8753	6.1371	5.8425	4.0870
C3	2.4236	1.4156		1.3788	3.7436	4.8689	5.0705	4.2411	2.8214	2.4345	3.4184	2.1723	1.0909	2.1495	4.0870	5.8425	6.1371	4.8753
C4	2.8066	2.4236	1.3788		2.4878	3.7436	4.2411	3.7505	2.4593	1.4201	3.8987	3.4055	2.1450	1.0921	2.7142	4.6297	5.3320	4.6232
C5	3.7505	4.2411	3.7436	2.4878		1.3788	2.4236	2.8066	2.4593	1.4201	4.6232	5.3320	4.6297	2.7142	1.0921	2.1450	3.4055	3.8987
C6	4.2411	5.0705	4.8689	3.7436	1.3788		1.4156	2.4236	2.8214	2.4345	4.8753	6.1371	5.8425	4.0870	2.1495	1.0909	2.1723	3.4184
C7	3.7436	4.8689	5.0705	4.2411	2.4236	1.4156		1.3788	2.4345	2.8214	4.0870	5.8425	6.1371	4.8753	3.4184	2.1723	1.0909	2.1495
C8	2.4878	3.7436	4.2411	3.7505	2.8066	2.4236	1.3788		1.4201	2.4593	2.7142	4.6297	5.3320	4.6232	3.8987	3.4055	2.1450	1.0921
C9	1.4201	2.4345	2.8214	2.4593	2.4593	2.8214	2.4345	1.4201		1.4364	2.1675	3.4241	3.9122	3.4449	3.4449	3.9122	3.4241	2.1675
C10	2.4593	2.8214	2.4345	1.4201	1.4201	2.4345	2.8214	2.4593	1.4364		3.4449	3.9122	3.4241	2.1675	2.1675	3.4241	3.9122	3.4449
H11	1.0921	2.1495	3.4184	3.8987	4.6232	4.8753	4.0870	2.7142	2.1675	3.4449		2.4798	4.3117	4.9908	5.5738	5.9483	4.7897	2.4817
H12	2.1450	1.0909	2.1723	3.4055	5.3320	6.1371	5.8425	4.6297	3.4241	3.9122	2.4798		2.4929	4.3117	5.9483	7.2109	6.7663	4.7897
H13	3.4055	2.1723	1.0909	2.1450	4.6297	5.8425	6.1371	5.3320	3.9122	3.4241	4.3117	2.4929		2.4798	4.7897	6.7663	7.2109	5.9483
H14	3.8987	3.4184	2.1495	1.0921	2.7142	4.0870	4.8753	4.6232	3.4449	2.1675	4.9908	4.3117	2.4798		2.4817	4.7897	5.9483	5.5738
H15	4.6232	4.8753	4.0870	2.7142	1.0921	2.1495	3.4184	3.8987	3.4449	2.1675	5.5738	5.9483	4.7897	2.4817		2.4798	4.3117	4.9908
H16	5.3320	6.1371	5.8425	4.6297	2.1450	1.0909	2.1723	3.4055	3.9122	3.4241	5.9483	7.2109	6.7663	4.7897	2.4798		2.4929	4.3117
H17	4.6297	5.8425	6.1371	5.3320	3.4055	2.1723	1.0909	2.1450	3.4241	3.9122	4.7897	6.7663	7.2109	5.9483	4.3117	2.4929		2.4798
H18	2.7142	4.0870	4.8753	4.6232	3.8987	3.4184	2.1495	1.0921	2.1675	3.4449	2.4817	4.7897	5.9483	5.5738	4.9908	4.3117	2.4798

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.292	C1	C2	H12	120.121
C1	C9	C8	122.315	C1	C9	C10	118.843
C2	C1	C9	120.865	C2	C1	H11	120.453
C2	C3	C4	120.292	C2	C3	H13	119.587
C3	C2	H12	119.587	C3	C4	C10	120.865
C3	C4	H14	120.453	C4	C3	H13	120.121
C4	C10	C5	122.315	C4	C10	C9	118.843
C5	C6	C7	120.292	C5	C6	H16	120.121
C5	C10	C9	118.843	C6	C5	C10	120.865
C6	C5	H15	120.453	C6	C7	C8	120.292
C6	C7	H17	119.587	C7	C6	H16	119.587
C7	C8	C9	120.865	C7	C8	H18	120.453
C8	C7	H17	120.121	C8	C9	C10	118.843
C9	C1	H11	118.682	C9	C8	H18	118.682
C10	C4	H14	118.682	C10	C5	H15	118.682

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.117
2	C	-0.113
3	C	-0.113
4	C	-0.117
5	C	-0.117
6	C	-0.113
7	C	-0.113
8	C	-0.117
9	C	0.091
10	C	0.091
11	H	0.087
12	H	0.098
13	H	0.098
14	H	0.087
15	H	0.087
16	H	0.098
17	H	0.098
18	H	0.087

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.411	0.000	0.000
y	0.000	-51.616	0.000
z	0.000	0.000	-51.939

Traceless
	x	y	z
x	-11.633	0.000	0.000
y	0.000	6.059	0.000
z	0.000	0.000	5.574

Polar
3z²-r²	11.148
x²-y²	-11.795
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	7.670	0.000	0.000
y	0.000	25.128	0.000
z	0.000	0.000	18.119

<r²> (average value of r²) Å²

<r²>	362.675
(<r²>)^1/2	19.044

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBEultrafine/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 C10H8 (naphthalene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)