CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-385.741048
Energy at 298.15K	-385.749190
HF Energy	-385.741048
Nuclear repulsion energy	453.486951

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3104	0.00
2	A_g	3095	3079	0.00
3	A_g	1553	1545	0.00
4	A_g	1451	1443	0.00
5	A_g	1358	1351	0.00
6	A_g	1155	1148	0.00
7	A_g	1017	1012	0.00
8	A_g	746	742	0.00
9	A_g	505	503	0.00
10	A_u	952	947	0.00
11	A_u	821	817	0.00
12	A_u	613	610	0.00
13	A_u	181	180	0.00
14	B_1g	918	913	0.00
15	B_1g	705	701	0.00
16	B_1g	386	384	0.00
17	B_1u	3108	3091	72.51
18	B_1u	3090	3074	11.46
19	B_1u	1582	1574	2.01
20	B_1u	1379	1371	2.56
21	B_1u	1251	1245	7.86
22	B_1u	1118	1112	4.76
23	B_1u	784	780	0.12
24	B_1u	355	353	1.46
25	B_2g	959	954	0.00
26	B_2g	866	862	0.00
27	B_2g	758	754	0.00
28	B_2g	467	465	0.00
29	B_2u	3120	3103	57.31
30	B_2u	3092	3076	0.97
31	B_2u	1500	1492	5.82
32	B_2u	1366	1359	0.28
33	B_2u	1203	1197	0.63
34	B_2u	1151	1145	0.42
35	B_2u	1007	1001	9.13
36	B_2u	618	615	2.82
37	B_3g	3107	3090	0.00
38	B_3g	3088	3072	0.00
39	B_3g	1607	1598	0.00
40	B_3g	1445	1438	0.00
41	B_3g	1234	1227	0.00
42	B_3g	1139	1133	0.00
43	B_3g	920	915	0.00
44	B_3g	503	500	0.00
45	B_3u	937	932	4.33
46	B_3u	772	768	116.49
47	B_3u	476	474	21.56
48	B_3u	172	171	2.74

Unscaled Zero Point Vibrational Energy (zpe) 31375.4 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 31209.1 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 BLYP/6-31+G**

A	B	C
0.10232	0.04035	0.02894

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.254	1.414
C2	2.455	0.713
C3	2.455	-0.713
C4	1.254	-1.414
C5	-1.254	-1.414
C6	-2.455	-0.713
C7	-2.455	0.713
C8	-1.254	1.414
C9	0.000	0.725
C10	0.000	-0.725
H11	1.253	2.509
H12	3.405	1.254
H13	3.405	-1.254
H14	1.253	-2.509
H15	-1.253	-2.509
H16	-3.405	-1.254
H17	-3.405	1.254
H18	-1.253	2.509

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3900	2.4429	2.8285	3.7805	4.2757	3.7744	2.5084	1.4313	2.4794	1.0943	2.1565	3.4272	3.9228	4.6558	5.3690	4.6616	2.7359
C2	1.3900		1.4268	2.4429	4.2757	5.1122	4.9091	3.7744	2.4546	2.8447	2.1600	1.0933	2.1851	3.4386	4.9122	6.1808	5.8842	4.1196
C3	2.4429	1.4268		1.3900	3.7744	4.9091	5.1122	4.2757	2.8447	2.4546	3.4386	2.1851	1.0933	2.1600	4.1196	5.8842	6.1808	4.9122
C4	2.8285	2.4429	1.3900		2.5084	3.7744	4.2757	3.7805	2.4794	1.4313	3.9228	3.4272	2.1565	1.0943	2.7359	4.6616	5.3690	4.6558
C5	3.7805	4.2757	3.7744	2.5084		1.3900	2.4429	2.8285	2.4794	1.4313	4.6558	5.3690	4.6616	2.7359	1.0943	2.1565	3.4272	3.9228
C6	4.2757	5.1122	4.9091	3.7744	1.3900		1.4268	2.4429	2.8447	2.4546	4.9122	6.1808	5.8842	4.1196	2.1600	1.0933	2.1851	3.4386
C7	3.7744	4.9091	5.1122	4.2757	2.4429	1.4268		1.3900	2.4546	2.8447	4.1196	5.8842	6.1808	4.9122	3.4386	2.1851	1.0933	2.1600
C8	2.5084	3.7744	4.2757	3.7805	2.8285	2.4429	1.3900		1.4313	2.4794	2.7359	4.6616	5.3690	4.6558	3.9228	3.4272	2.1565	1.0943
C9	1.4313	2.4546	2.8447	2.4794	2.4794	2.8447	2.4546	1.4313		1.4491	2.1803	3.4457	3.9380	3.4676	3.4676	3.9380	3.4457	2.1803
C10	2.4794	2.8447	2.4546	1.4313	1.4313	2.4546	2.8447	2.4794	1.4491		3.4676	3.9380	3.4457	2.1803	2.1803	3.4457	3.9380	3.4676
H11	1.0943	2.1600	3.4386	3.9228	4.6558	4.9122	4.1196	2.7359	2.1803	3.4676		2.4903	4.3344	5.0172	5.6085	5.9880	4.8240	2.5067
H12	2.1565	1.0933	2.1851	3.4272	5.3690	6.1808	5.8842	4.6616	3.4457	3.9380	2.4903		2.5085	4.3344	5.9880	7.2568	6.8094	4.8240
H13	3.4272	2.1851	1.0933	2.1565	4.6616	5.8842	6.1808	5.3690	3.9380	3.4457	4.3344	2.5085		2.4903	4.8240	6.8094	7.2568	5.9880
H14	3.9228	3.4386	2.1600	1.0943	2.7359	4.1196	4.9122	4.6558	3.4676	2.1803	5.0172	4.3344	2.4903		2.5067	4.8240	5.9880	5.6085
H15	4.6558	4.9122	4.1196	2.7359	1.0943	2.1600	3.4386	3.9228	3.4676	2.1803	5.6085	5.9880	4.8240	2.5067		2.4903	4.3344	5.0172
H16	5.3690	6.1808	5.8842	4.6616	2.1565	1.0933	2.1851	3.4272	3.9380	3.4457	5.9880	7.2568	6.8094	4.8240	2.4903		2.5085	4.3344
H17	4.6616	5.8842	6.1808	5.3690	3.4272	2.1851	1.0933	2.1565	3.4457	3.9380	4.8240	6.8094	7.2568	5.9880	4.3344	2.5085		2.4903
H18	2.7359	4.1196	4.9122	4.6558	3.9228	3.4386	2.1600	1.0943	2.1803	3.4676	2.5067	4.8240	5.9880	5.6085	5.0172	4.3344	2.4903

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.280	C1	C2	H12	120.069
C1	C9	C8	122.386	C1	C9	C10	118.807
C2	C1	C9	120.913	C2	C1	H11	120.322
C2	C3	C4	120.280	C2	C3	H13	119.651
C3	C2	H12	119.651	C3	C4	C10	120.913
C3	C4	H14	120.322	C4	C3	H13	120.069
C4	C10	C5	122.386	C4	C10	C9	118.807
C5	C6	C7	120.280	C5	C6	H16	120.069
C5	C10	C9	118.807	C6	C5	C10	120.913
C6	C5	H15	120.322	C6	C7	C8	120.280
C6	C7	H17	119.651	C7	C6	H16	119.651
C7	C8	C9	120.913	C7	C8	H18	120.322
C8	C7	H17	120.069	C8	C9	C10	118.807
C9	C1	H11	118.765	C9	C8	H18	118.765
C10	C4	H14	118.765	C10	C5	H15	118.765

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.183
2	C	-0.188
3	C	-0.188
4	C	0.183
5	C	0.183
6	C	-0.188
7	C	-0.188
8	C	0.183
9	C	-0.421
10	C	-0.421
11	H	0.107
12	H	0.108
13	H	0.108
14	H	0.107
15	H	0.107
16	H	0.108
17	H	0.108
18	H	0.107

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	-64.880	0.000	0.000
y	0.000	-52.924	0.000
z	0.000	0.000	-53.069

Traceless
	x	y	z
x	-11.883	0.000	0.000
y	0.000	6.050	0.000
z	0.000	0.000	5.833

Polar
3z²-r²	11.666
x²-y²	-11.955
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	9.443	0.000	0.000
y	0.000	26.222	0.000
z	0.000	0.000	18.793

<r²> (average value of r²) Å²

<r²>	368.555
(<r²>)^1/2	19.198

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: BLYP/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 C10H8 (naphthalene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)