CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-384.768053
Energy at 298.15K	-384.776281
HF Energy	-383.389976
Nuclear repulsion energy	454.449467

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 MP2=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3130	0.00
2	A_g	3199	3100	0.00
3	A_g	1609	1560	0.00
4	A_g	1478	1432	0.00
5	A_g	1443	1398	0.00
6	A_g	1163	1127	0.00
7	A_g	1044	1012	0.00
8	A_g	766	742	0.00
9	A_g	514	498	0.00
10	A_u	927	899	0.00
11	A_u	831	805	0.00
12	A_u	599	580	0.00
13	A_u	182	177	0.00
14	B_1g	927	899	0.00
15	B_1g	720	698	0.00
16	B_1g	391	379	0.00
17	B_1u	3216	3117	37.74
18	B_1u	3195	3097	10.40
19	B_1u	1616	1566	1.21
20	B_1u	1392	1349	6.82
21	B_1u	1271	1232	6.16
22	B_1u	1139	1104	3.59
23	B_1u	793	769	0.02
24	B_1u	361	350	1.17
25	B_2g	931	902	0.00
26	B_2g	854	828	0.00
27	B_2g	675	654	0.00
28	B_2g	461	447	0.00
29	B_2u	3229	3129	33.04
30	B_2u	3198	3100	0.04
31	B_2u	1543	1495	5.57
32	B_2u	1496	1450	0.53
33	B_2u	1248	1209	1.18
34	B_2u	1162	1127	0.13
35	B_2u	1034	1002	7.90
36	B_2u	614	595	3.07
37	B_3g	3216	3117	0.00
38	B_3g	3195	3096	0.00
39	B_3g	1667	1616	0.00
40	B_3g	1459	1414	0.00
41	B_3g	1242	1204	0.00
42	B_3g	1152	1116	0.00
43	B_3g	920	892	0.00
44	B_3g	498	482	0.00
45	B_3u	943	914	3.04
46	B_3u	791	766	113.24
47	B_3u	484	469	24.81
48	B_3u	176	170	2.81

Unscaled Zero Point Vibrational Energy (zpe) 32094.5 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 31106.0 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.10257	0.04061	0.02909

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.248	1.413
C2	2.448	0.712
C3	2.448	-0.712
C4	1.248	-1.413
C5	-1.248	-1.413
C6	-2.448	-0.712
C7	-2.448	0.712
C8	-1.248	1.413
C9	0.000	0.721
C10	0.000	-0.721
H11	1.247	2.508
H12	3.398	1.253
H13	3.398	-1.253
H14	1.247	-2.508
H15	-1.247	-2.508
H16	-3.398	-1.253
H17	-3.398	1.253
H18	-1.247	2.508

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3904	2.4405	2.8268	3.7704	4.2627	3.7613	2.4950	1.4268	2.4723	1.0945	2.1561	3.4252	3.9213	4.6472	5.3560	4.6479	2.7236
C2	1.3904		1.4232	2.4405	4.2627	5.0982	4.8955	3.7613	2.4478	2.8362	2.1609	1.0933	2.1821	3.4363	4.9003	6.1666	5.8704	4.1079
C3	2.4405	1.4232		1.3904	3.7613	4.8955	5.0982	4.2627	2.8362	2.4478	3.4363	2.1821	1.0933	2.1609	4.1079	5.8704	6.1666	4.9003
C4	2.8268	2.4405	1.3904		2.4950	3.7613	4.2627	3.7704	2.4723	1.4268	3.9213	3.4252	2.1561	1.0945	2.7236	4.6479	5.3560	4.6472
C5	3.7704	4.2627	3.7613	2.4950		1.3904	2.4405	2.8268	2.4723	1.4268	4.6472	5.3560	4.6479	2.7236	1.0945	2.1561	3.4252	3.9213
C6	4.2627	5.0982	4.8955	3.7613	1.3904		1.4232	2.4405	2.8362	2.4478	4.9003	6.1666	5.8704	4.1079	2.1609	1.0933	2.1821	3.4363
C7	3.7613	4.8955	5.0982	4.2627	2.4405	1.4232		1.3904	2.4478	2.8362	4.1079	5.8704	6.1666	4.9003	3.4363	2.1821	1.0933	2.1609
C8	2.4950	3.7613	4.2627	3.7704	2.8268	2.4405	1.3904		1.4268	2.4723	2.7236	4.6479	5.3560	4.6472	3.9213	3.4252	2.1561	1.0945
C9	1.4268	2.4478	2.8362	2.4723	2.4723	2.8362	2.4478	1.4268		1.4422	2.1787	3.4390	3.9294	3.4612	3.4612	3.9294	3.4390	2.1787
C10	2.4723	2.8362	2.4478	1.4268	1.4268	2.4478	2.8362	2.4723	1.4422		3.4612	3.9294	3.4390	2.1787	2.1787	3.4390	3.9294	3.4612
H11	1.0945	2.1609	3.4363	3.9213	4.6472	4.9003	4.1079	2.7236	2.1787	3.4612		2.4904	4.3325	5.0158	5.6012	5.9759	4.8107	2.4931
H12	2.1561	1.0933	2.1821	3.4252	5.3560	6.1666	5.8704	4.6479	3.4390	3.9294	2.4904		2.5059	4.3325	5.9759	7.2425	6.7952	4.8107
H13	3.4252	2.1821	1.0933	2.1561	4.6479	5.8704	6.1666	5.3560	3.9294	3.4390	4.3325	2.5059		2.4904	4.8107	6.7952	7.2425	5.9759
H14	3.9213	3.4363	2.1609	1.0945	2.7236	4.1079	4.9003	4.6472	3.4612	2.1787	5.0158	4.3325	2.4904		2.4931	4.8107	5.9759	5.6012
H15	4.6472	4.9003	4.1079	2.7236	1.0945	2.1609	3.4363	3.9213	3.4612	2.1787	5.6012	5.9759	4.8107	2.4931		2.4904	4.3325	5.0158
H16	5.3560	6.1666	5.8704	4.6479	2.1561	1.0933	2.1821	3.4252	3.9294	3.4390	5.9759	7.2425	6.7952	4.8107	2.4904		2.5059	4.3325
H17	4.6479	5.8704	6.1666	5.3560	3.4252	2.1821	1.0933	2.1561	3.4390	3.9294	4.8107	6.7952	7.2425	5.9759	4.3325	2.5059		2.4904
H18	2.7236	4.1079	4.9003	4.6472	3.9213	3.4363	2.1609	1.0945	2.1787	3.4612	2.4931	4.8107	5.9759	5.6012	5.0158	4.3325	2.4904

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.317	C1	C2	H12	120.003
C1	C9	C8	121.942	C1	C9	C10	119.029
C2	C1	C9	120.655	C2	C1	H11	120.368
C2	C3	C4	120.317	C2	C3	H13	119.681
C3	C2	H12	119.681	C3	C4	C10	120.655
C3	C4	H14	120.368	C4	C3	H13	120.003
C4	C10	C5	121.942	C4	C10	C9	119.029
C5	C6	C7	120.317	C5	C6	H16	120.003
C5	C10	C9	119.029	C6	C5	C10	120.655
C6	C5	H15	120.368	C6	C7	C8	120.317
C6	C7	H17	119.681	C7	C6	H16	119.681
C7	C8	C9	120.655	C7	C8	H18	120.368
C8	C7	H17	120.003	C8	C9	C10	119.029
C9	C1	H11	118.978	C9	C8	H18	118.978
C10	C4	H14	118.978	C10	C5	H15	118.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)