CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-385.630312
Energy at 298.15K	-385.638442
HF Energy	-385.630312
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3087	0.00
2	A_g	3122	3060	0.00
3	A_g	1590	1559	0.00
4	A_g	1478	1449	0.00
5	A_g	1397	1370	0.00
6	A_g	1171	1148	0.00
7	A_g	1038	1018	0.00
8	A_g	764	749	0.00
9	A_g	514	504	0.00
10	A_u	946	927	0.00
11	A_u	821	805	0.00
12	A_u	615	602	0.00
13	A_u	180	176	0.00
14	B_1g	907	890	0.00
15	B_1g	705	691	0.00
16	B_1g	382	375	0.00
17	B_1u	3135	3073	91.13
18	B_1u	3116	3055	12.55
19	B_1u	1619	1587	3.93
20	B_1u	1401	1374	2.92
21	B_1u	1274	1249	8.01
22	B_1u	1135	1113	3.11
23	B_1u	795	779	0.19
24	B_1u	359	352	1.14
25	B_2g	954	935	0.00
26	B_2g	866	849	0.00
27	B_2g	759	744	0.00
28	B_2g	464	455	0.00
29	B_2u	3147	3085	80.29
30	B_2u	3118	3057	1.33
31	B_2u	1534	1504	6.43
32	B_2u	1398	1371	0.85
33	B_2u	1230	1206	1.07
34	B_2u	1169	1146	0.36
35	B_2u	1028	1008	4.97
36	B_2u	625	612	3.04
37	B_3g	3133	3072	0.00
38	B_3g	3114	3053	0.00
39	B_3g	1646	1614	0.00
40	B_3g	1474	1445	0.00
41	B_3g	1252	1227	0.00
42	B_3g	1157	1135	0.00
43	B_3g	931	913	0.00
44	B_3g	509	499	0.00
45	B_3u	923	905	3.44
46	B_3u	775	759	92.23
47	B_3u	473	464	13.01
48	B_3u	168	164	1.77

Unscaled Zero Point Vibrational Energy (zpe) 31728.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 31106.4 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 B97D3/6-31G*

A	B	C
0.10323	0.04078	0.02923

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

Geometric Data calculated at B97D3/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.408
C2	2.442	0.710
C3	2.442	-0.710
C4	1.247	-1.408
C5	-1.247	-1.408
C6	-2.442	-0.710
C7	-2.442	0.710
C8	-1.247	1.408
C9	0.000	0.721
C10	0.000	-0.721
H11	1.244	2.500
H12	3.390	1.249
H13	3.390	-1.249
H14	1.244	-2.500
H15	-1.244	-2.500
H16	-3.390	-1.249
H17	-3.390	1.249
H18	-1.244	2.500

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3836	2.4317	2.8158	3.7615	4.2535	3.7541	2.4940	1.4238	2.4670	1.0919	2.1488	3.4138	3.9077	4.6339	5.3444	4.6397	2.7194
C2	1.3836		1.4201	2.4317	4.2535	5.0856	4.8834	3.7541	2.4417	2.8300	2.1537	1.0910	2.1769	3.4261	4.8871	6.1520	5.8565	4.0969
C3	2.4317	1.4201		1.3836	3.7541	4.8834	5.0856	4.2535	2.8300	2.4417	3.4261	2.1769	1.0910	2.1537	4.0969	5.8565	6.1520	4.8871
C4	2.8158	2.4317	1.3836		2.4940	3.7541	4.2535	3.7615	2.4670	1.4238	3.9077	3.4138	2.1488	1.0919	2.7194	4.6397	5.3444	4.6339
C5	3.7615	4.2535	3.7541	2.4940		1.3836	2.4317	2.8158	2.4670	1.4238	4.6339	5.3444	4.6397	2.7194	1.0919	2.1488	3.4138	3.9077
C6	4.2535	5.0856	4.8834	3.7541	1.3836		1.4201	2.4317	2.8300	2.4417	4.8871	6.1520	5.8565	4.0969	2.1537	1.0910	2.1769	3.4261
C7	3.7541	4.8834	5.0856	4.2535	2.4317	1.4201		1.3836	2.4417	2.8300	4.0969	5.8565	6.1520	4.8871	3.4261	2.1769	1.0910	2.1537
C8	2.4940	3.7541	4.2535	3.7615	2.8158	2.4317	1.3836		1.4238	2.4670	2.7194	4.6397	5.3444	4.6339	3.9077	3.4138	2.1488	1.0919
C9	1.4238	2.4417	2.8300	2.4670	2.4670	2.8300	2.4417	1.4238		1.4414	2.1706	3.4310	3.9209	3.4523	3.4523	3.9209	3.4310	2.1706
C10	2.4670	2.8300	2.4417	1.4238	1.4238	2.4417	2.8300	2.4670	1.4414		3.4523	3.9209	3.4310	2.1706	2.1706	3.4310	3.9209	3.4523
H11	1.0919	2.1537	3.4261	3.9077	4.6339	4.8871	4.0969	2.7194	2.1706	3.4523		2.4840	4.3202	4.9996	5.5841	5.9604	4.7993	2.4872
H12	2.1488	1.0910	2.1769	3.4138	5.3444	6.1520	5.8565	4.6397	3.4310	3.9209	2.4840		2.4989	4.3202	5.9604	7.2258	6.7799	4.7993
H13	3.4138	2.1769	1.0910	2.1488	4.6397	5.8565	6.1520	5.3444	3.9209	3.4310	4.3202	2.4989		2.4840	4.7993	6.7799	7.2258	5.9604
H14	3.9077	3.4261	2.1537	1.0919	2.7194	4.0969	4.8871	4.6339	3.4523	2.1706	4.9996	4.3202	2.4840		2.4872	4.7993	5.9604	5.5841
H15	4.6339	4.8871	4.0969	2.7194	1.0919	2.1537	3.4261	3.9077	3.4523	2.1706	5.5841	5.9604	4.7993	2.4872		2.4840	4.3202	4.9996
H16	5.3444	6.1520	5.8565	4.6397	2.1488	1.0910	2.1769	3.4138	3.9209	3.4310	5.9604	7.2258	6.7799	4.7993	2.4840		2.4989	4.3202
H17	4.6397	5.8565	6.1520	5.3444	3.4138	2.1769	1.0910	2.1488	3.4310	3.9209	4.7993	6.7799	7.2258	5.9604	4.3202	2.4989		2.4840
H18	2.7194	4.0969	4.8871	4.6339	3.9077	3.4261	2.1537	1.0919	2.1706	3.4523	2.4872	4.7993	5.9604	5.5841	4.9996	4.3202	2.4840

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	120.076
C1	C9	C8	122.281	C1	C9	C10	118.860
C2	C1	C9	120.849	C2	C1	H11	120.469
C2	C3	C4	120.292	C2	C3	H13	119.633
C3	C2	H12	119.633	C3	C4	C10	120.849
C3	C4	H14	120.469	C4	C3	H13	120.076
C4	C10	C5	122.281	C4	C10	C9	118.860
C5	C6	C7	120.292	C5	C6	H16	120.076
C5	C10	C9	118.860	C6	C5	C10	120.849
C6	C5	H15	120.469	C6	C7	C8	120.292
C6	C7	H17	119.633	C7	C6	H16	119.633
C7	C8	C9	120.849	C7	C8	H18	120.469
C8	C7	H17	120.076	C8	C9	C10	118.860
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 B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	C	-0.139
3	C	-0.139
4	C	-0.194
5	C	-0.194
6	C	-0.139
7	C	-0.139
8	C	-0.194
9	C	0.132
10	C	0.132
11	H	0.133
12	H	0.134
13	H	0.134
14	H	0.133
15	H	0.133
16	H	0.134
17	H	0.134
18	H	0.133

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	-62.038	0.000	0.000
y	0.000	-50.377	0.000
z	0.000	0.000	-50.744

Traceless
	x	y	z
x	-11.478	0.000	0.000
y	0.000	6.015	0.000
z	0.000	0.000	5.464

Polar
3z²-r²	10.927
x²-y²	-11.662
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	4.912	0.000	0.000
y	0.000	23.466	0.000
z	0.000	0.000	16.753

<r²> (average value of r²) Å²

<r²>	363.671
(<r²>)^1/2	19.070

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)