CCCBDB calculation results Page

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

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-384.853139
Energy at 298.15K
HF Energy	-383.464440
Nuclear repulsion energy	458.586086

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 MP3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	3055	0.00
2	A_g	3239	3029	0.00
3	A_g	1663	1555	0.00
4	A_g	1520	1422	0.00
5	A_g	1430	1337	0.00
6	A_g	1208	1130	0.00
7	A_g	1060	991	0.00
8	A_g	789	738	0.00
9	A_g	524	490	0.00
10	A_u	739	691	0.00
11	A_u	642	600	0.00
12	A_u	144	135	0.00
13	A_u	1456i	1362i	0.00
14	B_1g	718	671	0.00
15	B_1g	613	573	0.00
16	B_1g	130i	121i	0.00
17	B_1u	3253	3042	50.16
18	B_1u	3233	3024	6.59
19	B_1u	1683	1574	2.73
20	B_1u	1440	1347	4.50
21	B_1u	1308	1223	7.15
22	B_1u	1167	1091	2.89
23	B_1u	810	757	0.12
24	B_1u	363	340	1.15
25	B_2g	772	722	0.00
26	B_2g	629	588	0.00
27	B_2g	558i	522i	0.00
28	B_2g	2369i	2216i	0.00
29	B_2u	3266	3054	38.46
30	B_2u	3236	3026	0.51
31	B_2u	1577	1475	7.16
32	B_2u	1406	1314	0.59
33	B_2u	1241	1161	0.55
34	B_2u	1167	1091	2.06
35	B_2u	1039	971	5.01
36	B_2u	635	594	4.09
37	B_3g	3252	3041	0.00
38	B_3g	3232	3023	0.00
39	B_3g	1720	1609	0.00
40	B_3g	1518	1420	0.00
41	B_3g	1284	1201	0.00
42	B_3g	1195	1118	0.00
43	B_3g	941	880	0.00
44	B_3g	518	485	0.00
45	B_3u	746	698	40.74
46	B_3u	605	565	107.96
47	B_3u	127	119	1.88
48	B_3u	488i	457i	2.77

Unscaled Zero Point Vibrational Energy (zpe) 27956.9 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 26145.3 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 MP3/TZVP

A	B	C
0.10459	0.04127	0.02959

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

Geometric Data calculated at MP3/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.399
C2	2.426	0.709
C3	2.426	-0.709
C4	1.243	-1.399
C5	-1.243	-1.399
C6	-2.426	-0.709
C7	-2.426	0.709
C8	-1.243	1.399
C9	0.000	0.709
C10	0.000	-0.709
H11	1.239	2.481
H12	3.366	1.242
H13	3.366	-1.242
H14	1.239	-2.481
H15	-1.239	-2.481
H16	-3.366	-1.242
H17	-3.366	1.242
H18	-1.239	2.481

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3688	2.4169	2.7981	3.7435	4.2316	3.7334	2.4869	1.4221	2.4474	1.0821	2.1284	3.3882	3.8802	4.6062	5.3125	4.6122	2.7078
C2	1.3688		1.4181	2.4169	4.2316	5.0543	4.8513	3.7334	2.4256	2.8097	2.1329	1.0809	2.1657	3.4039	4.8585	6.1115	5.8162	4.0704
C3	2.4169	1.4181		1.3688	3.7334	4.8513	5.0543	4.2316	2.8097	2.4256	3.4039	2.1657	1.0809	2.1329	4.0704	5.8162	6.1115	4.8585
C4	2.7981	2.4169	1.3688		2.4869	3.7334	4.2316	3.7435	2.4474	1.4221	3.8802	3.3882	2.1284	1.0821	2.7078	4.6122	5.3125	4.6062
C5	3.7435	4.2316	3.7334	2.4869		1.3688	2.4169	2.7981	2.4474	1.4221	4.6062	5.3125	4.6122	2.7078	1.0821	2.1284	3.3882	3.8802
C6	4.2316	5.0543	4.8513	3.7334	1.3688		1.4181	2.4169	2.8097	2.4256	4.8585	6.1115	5.8162	4.0704	2.1329	1.0809	2.1657	3.4039
C7	3.7334	4.8513	5.0543	4.2316	2.4169	1.4181		1.3688	2.4256	2.8097	4.0704	5.8162	6.1115	4.8585	3.4039	2.1657	1.0809	2.1329
C8	2.4869	3.7334	4.2316	3.7435	2.7981	2.4169	1.3688		1.4221	2.4474	2.7078	4.6122	5.3125	4.6062	3.8802	3.3882	2.1284	1.0821
C9	1.4221	2.4256	2.8097	2.4474	2.4474	2.8097	2.4256	1.4221		1.4178	2.1623	3.4080	3.8905	3.4221	3.4221	3.8905	3.4080	2.1623
C10	2.4474	2.8097	2.4256	1.4221	1.4221	2.4256	2.8097	2.4474	1.4178		3.4221	3.8905	3.4080	2.1623	2.1623	3.4080	3.8905	3.4221
H11	1.0821	2.1329	3.4039	3.8802	4.6062	4.8585	4.0704	2.7078	2.1623	3.4221		2.4620	4.2880	4.9624	5.5464	5.9216	4.7686	2.4774
H12	2.1284	1.0809	2.1657	3.3882	5.3125	6.1115	5.8162	4.6122	3.4080	3.8905	2.4620		2.4838	4.2880	5.9216	7.1757	6.7321	4.7686
H13	3.3882	2.1657	1.0809	2.1284	4.6122	5.8162	6.1115	5.3125	3.8905	3.4080	4.2880	2.4838		2.4620	4.7686	6.7321	7.1757	5.9216
H14	3.8802	3.4039	2.1329	1.0821	2.7078	4.0704	4.8585	4.6062	3.4221	2.1623	4.9624	4.2880	2.4620		2.4774	4.7686	5.9216	5.5464
H15	4.6062	4.8585	4.0704	2.7078	1.0821	2.1329	3.4039	3.8802	3.4221	2.1623	5.5464	5.9216	4.7686	2.4774		2.4620	4.2880	4.9624
H16	5.3125	6.1115	5.8162	4.6122	2.1284	1.0809	2.1657	3.3882	3.8905	3.4080	5.9216	7.1757	6.7321	4.7686	2.4620		2.4838	4.2880
H17	4.6122	5.8162	6.1115	5.3125	3.3882	2.1657	1.0809	2.1284	3.4080	3.8905	4.7686	6.7321	7.1757	5.9216	4.2880	2.4838		2.4620
H18	2.7078	4.0704	4.8585	4.6062	3.8802	3.4039	2.1329	1.0821	2.1623	3.4221	2.4774	4.7686	5.9216	5.5464	4.9624	4.2880	2.4620

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.271	C1	C2	H12	120.193
C1	C9	C8	121.935	C1	C9	C10	119.032
C2	C1	C9	120.696	C2	C1	H11	120.522
C2	C3	C4	120.271	C2	C3	H13	119.536
C3	C2	H12	119.536	C3	C4	C10	120.696
C3	C4	H14	120.522	C4	C3	H13	120.193
C4	C10	C5	121.935	C4	C10	C9	119.032
C5	C6	C7	120.271	C5	C6	H16	120.193
C5	C10	C9	119.032	C6	C5	C10	120.696
C6	C5	H15	120.522	C6	C7	C8	120.271
C6	C7	H17	119.536	C7	C6	H16	119.536
C7	C8	C9	120.696	C7	C8	H18	120.522
C8	C7	H17	120.193	C8	C9	C10	119.032
C9	C1	H11	118.781	C9	C8	H18	118.781
C10	C4	H14	118.781	C10	C5	H15	118.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)