CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-385.905363
Energy at 298.15K	-385.913757
HF Energy	-385.905363
Nuclear repulsion energy	457.273392

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3079	0.00
2	A_g	3179	3055	0.00
3	A_g	1628	1565	0.00
4	A_g	1502	1444	0.00
5	A_g	1416	1360	0.00
6	A_g	1189	1143	0.00
7	A_g	1053	1012	0.00
8	A_g	776	746	0.00
9	A_g	520	500	0.00
10	A_u	989	950	0.00
11	A_u	853	820	0.00
12	A_u	634	609	0.00
13	A_u	190	182	0.00
14	B_1g	952	914	0.00
15	B_1g	735	706	0.00
16	B_1g	396	381	0.00
17	B_1u	3192	3067	63.68
18	B_1u	3174	3049	7.15
19	B_1u	1656	1591	4.74
20	B_1u	1425	1369	3.27
21	B_1u	1292	1241	7.66
22	B_1u	1154	1109	3.32
23	B_1u	807	776	0.34
24	B_1u	364	350	1.22
25	B_2g	997	958	0.00
26	B_2g	899	864	0.00
27	B_2g	784	754	0.00
28	B_2g	481	463	0.00
29	B_2u	3203	3078	52.59
30	B_2u	3176	3051	0.76
31	B_2u	1562	1501	7.34
32	B_2u	1408	1353	1.13
33	B_2u	1241	1192	1.08
34	B_2u	1178	1132	0.75
35	B_2u	1043	1002	4.77
36	B_2u	635	610	3.44
37	B_3g	3190	3065	0.00
38	B_3g	3172	3048	0.00
39	B_3g	1686	1620	0.00
40	B_3g	1501	1442	0.00
41	B_3g	1273	1223	0.00
42	B_3g	1177	1131	0.00
43	B_3g	948	911	0.00
44	B_3g	517	497	0.00
45	B_3u	968	930	3.05
46	B_3u	804	772	86.62
47	B_3u	491	472	12.01
48	B_3u	176	169	1.48

Unscaled Zero Point Vibrational Energy (zpe) 32394.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 31124.8 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 B3LYPultrafine/6-31G**

A	B	C
0.10401	0.04104	0.02943

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.245	1.403
C2	2.433	0.708
C3	2.433	-0.708
C4	1.245	-1.403
C5	-1.245	-1.403
C6	-2.433	-0.708
C7	-2.433	0.708
C8	-1.245	1.403
C9	0.000	0.717
C10	0.000	-0.717
H11	1.242	2.490
H12	3.378	1.245
H13	3.378	-1.245
H14	1.242	-2.490
H15	-1.242	-2.490
H16	-3.378	-1.245
H17	-3.378	1.245
H18	-1.242	2.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3762	2.4225	2.8051	3.7505	4.2406	3.7427	2.4895	1.4212	2.4578	1.0870	2.1386	3.3995	3.8922	4.6187	5.3266	4.6250	2.7138
C2	1.3762		1.4168	2.4225	4.2406	5.0682	4.8661	3.7427	2.4331	2.8197	2.1428	1.0861	2.1694	3.4126	4.8716	6.1300	5.8353	4.0838
C3	2.4225	1.4168		1.3762	3.7427	4.8661	5.0682	4.2406	2.8197	2.4331	3.4126	2.1694	1.0861	2.1428	4.0838	5.8353	6.1300	4.8716
C4	2.8051	2.4225	1.3762		2.4895	3.7427	4.2406	3.7505	2.4578	1.4212	3.8922	3.3995	2.1386	1.0870	2.7138	4.6250	5.3266	4.6187
C5	3.7505	4.2406	3.7427	2.4895		1.3762	2.4225	2.8051	2.4578	1.4212	4.6187	5.3266	4.6250	2.7138	1.0870	2.1386	3.3995	3.8922
C6	4.2406	5.0682	4.8661	3.7427	1.3762		1.4168	2.4225	2.8197	2.4331	4.8716	6.1300	5.8353	4.0838	2.1428	1.0861	2.1694	3.4126
C7	3.7427	4.8661	5.0682	4.2406	2.4225	1.4168		1.3762	2.4331	2.8197	4.0838	5.8353	6.1300	4.8716	3.4126	2.1694	1.0861	2.1428
C8	2.4895	3.7427	4.2406	3.7505	2.8051	2.4225	1.3762		1.4212	2.4578	2.7138	4.6250	5.3266	4.6187	3.8922	3.3995	2.1386	1.0870
C9	1.4212	2.4331	2.8197	2.4578	2.4578	2.8197	2.4331	1.4212		1.4334	2.1646	3.4186	3.9057	3.4384	3.4384	3.9057	3.4186	2.1646
C10	2.4578	2.8197	2.4331	1.4212	1.4212	2.4331	2.8197	2.4578	1.4334		3.4384	3.9057	3.4186	2.1646	2.1646	3.4186	3.9057	3.4384
H11	1.0870	2.1428	3.4126	3.8922	4.6187	4.8716	4.0838	2.7138	2.1646	3.4384		2.4720	4.3018	4.9792	5.5643	5.9400	4.7842	2.4838
H12	2.1386	1.0861	2.1694	3.3995	5.3266	6.1300	5.8353	4.6250	3.4186	3.9057	2.4720		2.4893	4.3018	5.9400	7.1991	6.7551	4.7842
H13	3.3995	2.1694	1.0861	2.1386	4.6250	5.8353	6.1300	5.3266	3.9057	3.4186	4.3018	2.4893		2.4720	4.7842	6.7551	7.1991	5.9400
H14	3.8922	3.4126	2.1428	1.0870	2.7138	4.0838	4.8716	4.6187	3.4384	2.1646	4.9792	4.3018	2.4720		2.4838	4.7842	5.9400	5.5643
H15	4.6187	4.8716	4.0838	2.7138	1.0870	2.1428	3.4126	3.8922	3.4384	2.1646	5.5643	5.9400	4.7842	2.4838		2.4720	4.3018	4.9792
H16	5.3266	6.1300	5.8353	4.6250	2.1386	1.0861	2.1694	3.3995	3.9057	3.4186	5.9400	7.1991	6.7551	4.7842	2.4720		2.4893	4.3018
H17	4.6250	5.8353	6.1300	5.3266	3.3995	2.1694	1.0861	2.1386	3.4186	3.9057	4.7842	6.7551	7.1991	5.9400	4.3018	2.4893		2.4720
H18	2.7138	4.0838	4.8716	4.6187	3.8922	3.4126	2.1428	1.0870	2.1646	3.4384	2.4838	4.7842	5.9400	5.5643	4.9792	4.3018	2.4720

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.291	C1	C2	H12	120.124
C1	C9	C8	122.290	C1	C9	C10	118.855
C2	C1	C9	120.854	C2	C1	H11	120.442
C2	C3	C4	120.291	C2	C3	H13	119.585
C3	C2	H12	119.585	C3	C4	C10	120.854
C3	C4	H14	120.442	C4	C3	H13	120.124
C4	C10	C5	122.290	C4	C10	C9	118.855
C5	C6	C7	120.291	C5	C6	H16	120.124
C5	C10	C9	118.855	C6	C5	C10	120.854
C6	C5	H15	120.442	C6	C7	C8	120.291
C6	C7	H17	119.585	C7	C6	H16	119.585
C7	C8	C9	120.854	C7	C8	H18	120.442
C8	C7	H17	120.124	C8	C9	C10	118.855
C9	C1	H11	118.705	C9	C8	H18	118.705
C10	C4	H14	118.705	C10	C5	H15	118.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.091
3	C	-0.091
4	C	-0.129
5	C	-0.129
6	C	-0.091
7	C	-0.091
8	C	-0.129
9	C	0.102
10	C	0.102
11	H	0.084
12	H	0.085
13	H	0.085
14	H	0.084
15	H	0.084
16	H	0.085
17	H	0.085
18	H	0.084

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	-62.105	0.000	0.000
y	0.000	-50.809	0.000
z	0.000	0.000	-51.121

Traceless
	x	y	z
x	-11.140	0.000	0.000
y	0.000	5.804	0.000
z	0.000	0.000	5.335

Polar
3z²-r²	10.671
x²-y²	-11.296
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	4.926	0.000	0.000
y	0.000	22.872	0.000
z	0.000	0.000	16.463

<r²> (average value of r²) Å²

<r²>	361.619
(<r²>)^1/2	19.016

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)