CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-385.811409
Energy at 298.15K	-385.819576
HF Energy	-385.811409
Nuclear repulsion energy	454.785819

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3106	3094	0.00
2	A_g	3082	3069	0.00
3	A_g	1548	1542	0.00
4	A_g	1447	1441	0.00
5	A_g	1347	1342	0.00
6	A_g	1155	1151	0.00
7	A_g	1016	1012	0.00
8	A_g	747	744	0.00
9	A_g	507	505	0.00
10	A_u	950	946	0.00
11	A_u	819	816	0.00
12	A_u	614	612	0.00
13	A_u	180	179	0.00
14	B_1g	914	911	0.00
15	B_1g	703	701	0.00
16	B_1g	382	381	0.00
17	B_1u	3093	3081	77.46
18	B_1u	3076	3064	8.88
19	B_1u	1580	1573	4.25
20	B_1u	1379	1374	4.20
21	B_1u	1251	1246	7.16
22	B_1u	1119	1115	4.16
23	B_1u	788	785	0.11
24	B_1u	357	356	1.35
25	B_2g	958	954	0.00
26	B_2g	864	860	0.00
27	B_2g	761	758	0.00
28	B_2g	464	462	0.00
29	B_2u	3105	3093	61.65
30	B_2u	3078	3066	1.46
31	B_2u	1496	1491	8.07
32	B_2u	1355	1349	1.06
33	B_2u	1201	1196	1.08
34	B_2u	1149	1144	0.51
35	B_2u	1006	1002	7.02
36	B_2u	621	619	3.05
37	B_3g	3092	3080	0.00
38	B_3g	3074	3062	0.00
39	B_3g	1602	1596	0.00
40	B_3g	1445	1440	0.00
41	B_3g	1235	1230	0.00
42	B_3g	1139	1135	0.00
43	B_3g	926	922	0.00
44	B_3g	505	503	0.00
45	B_3u	931	927	2.81
46	B_3u	770	767	105.95
47	B_3u	472	470	19.32
48	B_3u	169	168	2.35

Unscaled Zero Point Vibrational Energy (zpe) 31287.1 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 31165.1 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/6-311G**

A	B	C
0.10290	0.04059	0.02911

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

Geometric Data calculated at BLYP/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.251	1.410
C2	2.447	0.711
C3	2.447	-0.711
C4	1.251	-1.410
C5	-1.251	-1.410
C6	-2.447	-0.711
C7	-2.447	0.711
C8	-1.251	1.410
C9	0.000	0.723
C10	0.000	-0.723
H11	1.250	2.502
H12	3.396	1.249
H13	3.396	-1.249
H14	1.250	-2.502
H15	-1.250	-2.502
H16	-3.396	-1.249
H17	-3.396	1.249
H18	-1.250	2.502

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3848	2.4352	2.8205	3.7709	4.2636	3.7638	2.5028	1.4278	2.4731	1.0919	2.1504	3.4166	3.9124	4.6439	5.3546	4.6500	2.7296
C2	1.3848		1.4226	2.4352	4.2636	5.0964	4.8938	3.7638	2.4469	2.8362	2.1538	1.0909	2.1784	3.4290	4.8985	6.1630	5.8675	4.1081
C3	2.4352	1.4226		1.3848	3.7638	4.8938	5.0964	4.2636	2.8362	2.4469	3.4290	2.1784	1.0909	2.1538	4.1081	5.8675	6.1630	4.8985
C4	2.8205	2.4352	1.3848		2.5028	3.7638	4.2636	3.7709	2.4731	1.4278	3.9124	3.4166	2.1504	1.0919	2.7296	4.6500	5.3546	4.6439
C5	3.7709	4.2636	3.7638	2.5028		1.3848	2.4352	2.8205	2.4731	1.4278	4.6439	5.3546	4.6500	2.7296	1.0919	2.1504	3.4166	3.9124
C6	4.2636	5.0964	4.8938	3.7638	1.3848		1.4226	2.4352	2.8362	2.4469	4.8985	6.1630	5.8675	4.1081	2.1538	1.0909	2.1784	3.4290
C7	3.7638	4.8938	5.0964	4.2636	2.4352	1.4226		1.3848	2.4469	2.8362	4.1081	5.8675	6.1630	4.8985	3.4290	2.1784	1.0909	2.1538
C8	2.5028	3.7638	4.2636	3.7709	2.8205	2.4352	1.3848		1.4278	2.4731	2.7296	4.6500	5.3546	4.6439	3.9124	3.4166	2.1504	1.0919
C9	1.4278	2.4469	2.8362	2.4731	2.4731	2.8362	2.4469	1.4278		1.4456	2.1747	3.4364	3.9270	3.4588	3.4588	3.9270	3.4364	2.1747
C10	2.4731	2.8362	2.4469	1.4278	1.4278	2.4469	2.8362	2.4731	1.4456		3.4588	3.9270	3.4364	2.1747	2.1747	3.4364	3.9270	3.4588
H11	1.0919	2.1538	3.4290	3.9124	4.6439	4.8985	4.1081	2.7296	2.1747	3.4588		2.4845	4.3218	5.0043	5.5943	5.9717	4.8120	2.5006
H12	2.1504	1.0909	2.1784	3.4166	5.3546	6.1630	5.8675	4.6500	3.4364	3.9270	2.4845		2.4990	4.3218	5.9717	7.2368	6.7917	4.8120
H13	3.4166	2.1784	1.0909	2.1504	4.6500	5.8675	6.1630	5.3546	3.9270	3.4364	4.3218	2.4990		2.4845	4.8120	6.7917	7.2368	5.9717
H14	3.9124	3.4290	2.1538	1.0919	2.7296	4.1081	4.8985	4.6439	3.4588	2.1747	5.0043	4.3218	2.4845		2.5006	4.8120	5.9717	5.5943
H15	4.6439	4.8985	4.1081	2.7296	1.0919	2.1538	3.4290	3.9124	3.4588	2.1747	5.5943	5.9717	4.8120	2.5006		2.4845	4.3218	5.0043
H16	5.3546	6.1630	5.8675	4.6500	2.1504	1.0909	2.1784	3.4166	3.9270	3.4364	5.9717	7.2368	6.7917	4.8120	2.4845		2.4990	4.3218
H17	4.6500	5.8675	6.1630	5.3546	3.4166	2.1784	1.0909	2.1504	3.4364	3.9270	4.8120	6.7917	7.2368	5.9717	4.3218	2.4990		2.4845
H18	2.7296	4.1081	4.8985	4.6439	3.9124	3.4290	2.1538	1.0919	2.1747	3.4588	2.5006	4.8120	5.9717	5.5943	5.0043	4.3218	2.4845

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.314	C1	C2	H12	120.126
C1	C9	C8	122.436	C1	C9	C10	118.782
C2	C1	C9	120.904	C2	C1	H11	120.374
C2	C3	C4	120.314	C2	C3	H13	119.560
C3	C2	H12	119.560	C3	C4	C10	120.904
C3	C4	H14	120.374	C4	C3	H13	120.126
C4	C10	C5	122.436	C4	C10	C9	118.782
C5	C6	C7	120.314	C5	C6	H16	120.126
C5	C10	C9	118.782	C6	C5	C10	120.904
C6	C5	H15	120.374	C6	C7	C8	120.314
C6	C7	H17	119.560	C7	C6	H16	119.560
C7	C8	C9	120.904	C7	C8	H18	120.374
C8	C7	H17	120.126	C8	C9	C10	118.782
C9	C1	H11	118.722	C9	C8	H18	118.722
C10	C4	H14	118.722	C10	C5	H15	118.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	C	-0.083
3	C	-0.083
4	C	-0.053
5	C	-0.053
6	C	-0.083
7	C	-0.083
8	C	-0.053
9	C	-0.046
10	C	-0.046
11	H	0.075
12	H	0.084
13	H	0.084
14	H	0.075
15	H	0.075
16	H	0.084
17	H	0.084
18	H	0.075

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	-63.795	0.000	0.000
y	0.000	-52.017	-0.001
z	0.000	-0.001	-52.313

Traceless
	x	y	z
x	-11.630	0.000	0.000
y	0.000	6.037	-0.001
z	0.000	-0.001	5.593

Polar
3z²-r²	11.185
x²-y²	-11.778
xy	0.000
xz	0.000
yz	-0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	366.095
(<r²>)^1/2	19.134

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: BLYP/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)