CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-385.759570
Energy at 298.15K	-385.767815
HF Energy	-385.759570
Nuclear repulsion energy	457.467113

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3096	0.00
2	A_g	3114	3070	0.00
3	A_g	1574	1552	0.00
4	A_g	1464	1444	0.00
5	A_g	1379	1360	0.00
6	A_g	1162	1146	0.00
7	A_g	1029	1015	0.00
8	A_g	763	752	0.00
9	A_g	514	507	0.00
10	A_u	960	947	0.00
11	A_u	825	814	0.00
12	A_u	621	612	0.00
13	A_u	178	175	0.00
14	B_1g	927	914	0.00
15	B_1g	705	695	0.00
16	B_1g	383	378	0.00
17	B_1u	3126	3083	75.73
18	B_1u	3108	3065	8.94
19	B_1u	1603	1581	3.38
20	B_1u	1394	1374	4.15
21	B_1u	1267	1249	6.66
22	B_1u	1131	1115	4.26
23	B_1u	798	787	0.13
24	B_1u	360	354	1.30
25	B_2g	966	952	0.00
26	B_2g	873	861	0.00
27	B_2g	768	757	0.00
28	B_2g	466	459	0.00
29	B_2u	3138	3094	59.20
30	B_2u	3111	3067	1.22
31	B_2u	1518	1497	7.70
32	B_2u	1380	1361	0.63
33	B_2u	1220	1203	0.81
34	B_2u	1157	1141	0.38
35	B_2u	1021	1006	7.42
36	B_2u	626	617	2.90
37	B_3g	3125	3081	0.00
38	B_3g	3107	3063	0.00
39	B_3g	1630	1607	0.00
40	B_3g	1463	1443	0.00
41	B_3g	1248	1230	0.00
42	B_3g	1149	1133	0.00
43	B_3g	937	924	0.00
44	B_3g	510	503	0.00
45	B_3u	944	931	3.62
46	B_3u	775	765	98.91
47	B_3u	472	466	18.71
48	B_3u	165	163	2.29

Unscaled Zero Point Vibrational Energy (zpe) 31645.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 31202.8 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/cc-pVTZ

A	B	C
0.10407	0.04110	0.02946

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.402
C2	2.432	0.707
C3	2.432	-0.707
C4	1.243	-1.402
C5	-1.243	-1.402
C6	-2.432	-0.707
C7	-2.432	0.707
C8	-1.243	1.402
C9	0.000	0.718
C10	0.000	-0.718
H11	1.240	2.489
H12	3.376	1.244
H13	3.376	-1.244
H14	1.240	-2.489
H15	-1.240	-2.489
H16	-3.376	-1.244
H17	-3.376	1.244
H18	-1.240	2.489

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3773	2.4216	2.8044	3.7474	4.2373	3.7400	2.4857	1.4188	2.4575	1.0871	2.1393	3.3992	3.8915	4.6162	5.3235	4.6219	2.7107
C2	1.3773		1.4147	2.4216	4.2373	5.0656	4.8641	3.7400	2.4321	2.8189	2.1437	1.0862	2.1680	3.4116	4.8687	6.1275	5.8331	4.0818
C3	2.4216	1.4147		1.3773	3.7400	4.8641	5.0656	4.2373	2.8189	2.4321	3.4116	2.1680	1.0862	2.1437	4.0818	5.8331	6.1275	4.8687
C4	2.8044	2.4216	1.3773		2.4857	3.7400	4.2373	3.7474	2.4575	1.4188	3.8915	3.3992	2.1393	1.0871	2.7107	4.6219	5.3235	4.6162
C5	3.7474	4.2373	3.7400	2.4857		1.3773	2.4216	2.8044	2.4575	1.4188	4.6162	5.3235	4.6219	2.7107	1.0871	2.1393	3.3992	3.8915
C6	4.2373	5.0656	4.8641	3.7400	1.3773		1.4147	2.4216	2.8189	2.4321	4.8687	6.1275	5.8331	4.0818	2.1437	1.0862	2.1680	3.4116
C7	3.7400	4.8641	5.0656	4.2373	2.4216	1.4147		1.3773	2.4321	2.8189	4.0818	5.8331	6.1275	4.8687	3.4116	2.1680	1.0862	2.1437
C8	2.4857	3.7400	4.2373	3.7474	2.8044	2.4216	1.3773		1.4188	2.4575	2.7107	4.6219	5.3235	4.6162	3.8915	3.3992	2.1393	1.0871
C9	1.4188	2.4321	2.8189	2.4575	2.4575	2.8189	2.4321	1.4188		1.4358	2.1624	3.4171	3.9051	3.4387	3.4387	3.9051	3.4171	2.1624
C10	2.4575	2.8189	2.4321	1.4188	1.4188	2.4321	2.8189	2.4575	1.4358		3.4387	3.9051	3.4171	2.1624	2.1624	3.4171	3.9051	3.4387
H11	1.0871	2.1437	3.4116	3.8915	4.6162	4.8687	4.0818	2.7107	2.1624	3.4387		2.4725	4.3013	4.9786	5.5624	5.9374	4.7816	2.4806
H12	2.1393	1.0862	2.1680	3.3992	5.3235	6.1275	5.8331	4.6219	3.4171	3.9051	2.4725		2.4883	4.3013	5.9374	7.1966	6.7527	4.7816
H13	3.3992	2.1680	1.0862	2.1393	4.6219	5.8331	6.1275	5.3235	3.9051	3.4171	4.3013	2.4883		2.4725	4.7816	6.7527	7.1966	5.9374
H14	3.8915	3.4116	2.1437	1.0871	2.7107	4.0818	4.8687	4.6162	3.4387	2.1624	4.9786	4.3013	2.4725		2.4806	4.7816	5.9374	5.5624
H15	4.6162	4.8687	4.0818	2.7107	1.0871	2.1437	3.4116	3.8915	3.4387	2.1624	5.5624	5.9374	4.7816	2.4806		2.4725	4.3013	4.9786
H16	5.3235	6.1275	5.8331	4.6219	2.1393	1.0862	2.1680	3.3992	3.9051	3.4171	5.9374	7.1966	6.7527	4.7816	2.4725		2.4883	4.3013
H17	4.6219	5.8331	6.1275	5.3235	3.3992	2.1680	1.0862	2.1393	3.4171	3.9051	4.7816	6.7527	7.1966	5.9374	4.3013	2.4883		2.4725
H18	2.7107	4.0818	4.8687	4.6162	3.8915	3.4116	2.1437	1.0871	2.1624	3.4387	2.4806	4.7816	5.9374	5.5624	4.9786	4.3013	2.4725

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.297	C1	C2	H12	120.087
C1	C9	C8	122.330	C1	C9	C10	118.835
C2	C1	C9	120.867	C2	C1	H11	120.432
C2	C3	C4	120.297	C2	C3	H13	119.616
C3	C2	H12	119.616	C3	C4	C10	120.867
C3	C4	H14	120.432	C4	C3	H13	120.087
C4	C10	C5	122.330	C4	C10	C9	118.835
C5	C6	C7	120.297	C5	C6	H16	120.087
C5	C10	C9	118.835	C6	C5	C10	120.867
C6	C5	H15	120.432	C6	C7	C8	120.297
C6	C7	H17	119.616	C7	C6	H16	119.616
C7	C8	C9	120.867	C7	C8	H18	120.432
C8	C7	H17	120.087	C8	C9	C10	118.835
C9	C1	H11	118.701	C9	C8	H18	118.701
C10	C4	H14	118.701	C10	C5	H15	118.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.113
3	C	-0.113
4	C	-0.103
5	C	-0.103
6	C	-0.113
7	C	-0.113
8	C	-0.103
9	C	0.079
10	C	0.079
11	H	0.083
12	H	0.094
13	H	0.094
14	H	0.083
15	H	0.083
16	H	0.094
17	H	0.094
18	H	0.083

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	-63.045	0.000	0.000
y	0.000	-51.750	0.000
z	0.000	0.000	-51.982

Traceless
	x	y	z
x	-11.179	0.000	0.000
y	0.000	5.764	0.000
z	0.000	0.000	5.415

Polar
3z²-r²	10.831
x²-y²	-11.295
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	7.669	0.000	0.000
y	0.000	25.059	0.000
z	0.000	0.000	18.037

<r²> (average value of r²) Å²

<r²>	361.859
(<r²>)^1/2	19.023

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)