CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-383.489265
Energy at 298.15K	-383.498249
HF Energy	-383.489265
Nuclear repulsion energy	461.548585

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3348	3034	0.00
2	A_g	3323	3012	0.00
3	A_g	1763	1598	0.00
4	A_g	1611	1460	0.00
5	A_g	1464	1327	0.00
6	A_g	1275	1155	0.00
7	A_g	1104	1001	0.00
8	A_g	826	749	0.00
9	A_g	549	498	0.00
10	A_u	1109	1005	0.00
11	A_u	938	850	0.00
12	A_u	683	619	0.00
13	A_u	204	185	0.00
14	B_1g	1083	982	0.00
15	B_1g	807	732	0.00
16	B_1g	433	393	0.00
17	B_1u	3336	3023	66.68
18	B_1u	3314	3004	0.97
19	B_1u	1783	1616	4.98
20	B_1u	1532	1388	3.91
21	B_1u	1379	1250	5.79
22	B_1u	1236	1120	3.66
23	B_1u	856	776	1.58
24	B_1u	388	352	1.87
25	B_2g	1114	1010	0.00
26	B_2g	992	899	0.00
27	B_2g	855	775	0.00
28	B_2g	520	471	0.00
29	B_2u	3346	3033	50.00
30	B_2u	3317	3007	2.22
31	B_2u	1664	1509	12.67
32	B_2u	1459	1322	0.70
33	B_2u	1300	1178	0.11
34	B_2u	1174	1064	3.68
35	B_2u	1058	959	3.32
36	B_2u	672	609	5.15
37	B_3g	3333	3021	0.00
38	B_3g	3312	3002	0.00
39	B_3g	1821	1651	0.00
40	B_3g	1608	1457	0.00
41	B_3g	1363	1235	0.00
42	B_3g	1261	1143	0.00
43	B_3g	1021	925	0.00
44	B_3g	553	501	0.00
45	B_3u	1102	998	3.09
46	B_3u	883	800	136.59
47	B_3u	535	485	28.72
48	B_3u	187	170	2.98

Unscaled Zero Point Vibrational Energy (zpe) 34394.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 31175.4 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 HF/Def2TZVPP

A	B	C
0.10599	0.04176	0.02996

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.236	1.387
C2	2.405	0.704
C3	2.405	-0.704
C4	1.236	-1.387
C5	-1.236	-1.387
C6	-2.405	-0.704
C7	-2.405	0.704
C8	-1.236	1.387
C9	0.000	0.704
C10	0.000	-0.704
H11	1.238	2.459
H12	3.336	1.235
H13	3.336	-1.235
H14	1.238	-2.459
H15	-1.238	-2.459
H16	-3.336	-1.235
H17	-3.336	1.235
H18	-1.238	2.459

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3540	2.3949	2.7733	3.7146	4.1977	3.7038	2.4712	1.4116	2.4286	1.0726	2.1057	3.3590	3.8459	4.5728	5.2697	4.5739	2.6962
C2	1.3540		1.4071	2.3949	4.1977	5.0109	4.8093	3.7038	2.4047	2.7864	2.1080	1.0720	2.1504	3.3711	4.8242	6.0589	5.7650	4.0437
C3	2.3949	1.4071		1.3540	3.7038	4.8093	5.0109	4.1977	2.7864	2.4047	3.3711	2.1504	1.0720	2.1080	4.0437	5.7650	6.0589	4.8242
C4	2.7733	2.3949	1.3540		2.4712	3.7038	4.1977	3.7146	2.4286	1.4116	3.8459	3.3590	2.1057	1.0726	2.6962	4.5739	5.2697	4.5728
C5	3.7146	4.1977	3.7038	2.4712		1.3540	2.3949	2.7733	2.4286	1.4116	4.5728	5.2697	4.5739	2.6962	1.0726	2.1057	3.3590	3.8459
C6	4.1977	5.0109	4.8093	3.7038	1.3540		1.4071	2.3949	2.7864	2.4047	4.8242	6.0589	5.7650	4.0437	2.1080	1.0720	2.1504	3.3711
C7	3.7038	4.8093	5.0109	4.1977	2.3949	1.4071		1.3540	2.4047	2.7864	4.0437	5.7650	6.0589	4.8242	3.3711	2.1504	1.0720	2.1080
C8	2.4712	3.7038	4.1977	3.7146	2.7733	2.3949	1.3540		1.4116	2.4286	2.6962	4.5739	5.2697	4.5728	3.8459	3.3590	2.1057	1.0726
C9	1.4116	2.4047	2.7864	2.4286	2.4286	2.7864	2.4047	1.4116		1.4083	2.1478	3.3777	3.8584	3.3970	3.3970	3.8584	3.3777	2.1478
C10	2.4286	2.7864	2.4047	1.4116	1.4116	2.4047	2.7864	2.4286	1.4083		3.3970	3.8584	3.3777	2.1478	2.1478	3.3777	3.8584	3.3970
H11	1.0726	2.1080	3.3711	3.8459	4.5728	4.8242	4.0437	2.6962	2.1478	3.3970		2.4290	4.2481	4.9185	5.5066	5.8793	4.7349	2.4761
H12	2.1057	1.0720	2.1504	3.3590	5.2697	6.0589	5.7650	4.5739	3.3777	3.8584	2.4290		2.4695	4.2481	5.8793	7.1140	6.6716	4.7349
H13	3.3590	2.1504	1.0720	2.1057	4.5739	5.7650	6.0589	5.2697	3.8584	3.3777	4.2481	2.4695		2.4290	4.7349	6.6716	7.1140	5.8793
H14	3.8459	3.3711	2.1080	1.0726	2.6962	4.0437	4.8242	4.5728	3.3970	2.1478	4.9185	4.2481	2.4290		2.4761	4.7349	5.8793	5.5066
H15	4.5728	4.8242	4.0437	2.6962	1.0726	2.1080	3.3711	3.8459	3.3970	2.1478	5.5066	5.8793	4.7349	2.4761		2.4290	4.2481	4.9185
H16	5.2697	6.0589	5.7650	4.5739	2.1057	1.0720	2.1504	3.3590	3.8584	3.3777	5.8793	7.1140	6.6716	4.7349	2.4290		2.4695	4.2481
H17	4.5739	5.7650	6.0589	5.2697	3.3590	2.1504	1.0720	2.1057	3.3777	3.8584	4.7349	6.6716	7.1140	5.8793	4.2481	2.4695		2.4290
H18	2.6962	4.0437	4.8242	4.5728	3.8459	3.3711	2.1080	1.0726	2.1478	3.3970	2.4761	4.7349	5.8793	5.5066	4.9185	4.2481	2.4290

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.300	C1	C2	H12	119.996
C1	C9	C8	122.170	C1	C9	C10	118.915
C2	C1	C9	120.785	C2	C1	H11	120.171
C2	C3	C4	120.300	C2	C3	H13	119.705
C3	C2	H12	119.705	C3	C4	C10	120.785
C3	C4	H14	120.171	C4	C3	H13	119.996
C4	C10	C5	122.170	C4	C10	C9	118.915
C5	C6	C7	120.300	C5	C6	H16	119.996
C5	C10	C9	118.915	C6	C5	C10	120.785
C6	C5	H15	120.171	C6	C7	C8	120.300
C6	C7	H17	119.705	C7	C6	H16	119.705
C7	C8	C9	120.785	C7	C8	H18	120.171
C8	C7	H17	119.996	C8	C9	C10	118.915
C9	C1	H11	119.044	C9	C8	H18	119.044
C10	C4	H14	119.044	C10	C5	H15	119.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.086
3	C	-0.086
4	C	-0.118
5	C	-0.118
6	C	-0.086
7	C	-0.086
8	C	-0.118
9	C	0.045
10	C	0.045
11	H	0.088
12	H	0.094
13	H	0.094
14	H	0.088
15	H	0.088
16	H	0.094
17	H	0.094
18	H	0.088

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	-65.140	0.000	0.000
y	0.000	-51.591	0.000
z	0.000	0.000	-51.770

Traceless
	x	y	z
x	-13.460	0.000	0.000
y	0.000	6.864	0.000
z	0.000	0.000	6.596

Polar
3z²-r²	13.192
x²-y²	-13.549
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	8.814	0.000	0.000
y	0.000	22.830	0.000
z	0.000	0.000	16.719

<r²> (average value of r²) Å²

<r²>	356.732
(<r²>)^1/2	18.887

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HF/Def2TZVPP

States and conformations

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All results from a given calculation for C10H8 (naphthalene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)