CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/TZVP

	hartrees
Energy at 0K	-385.032110
Energy at 298.15K
HF Energy	-383.464646
Nuclear repulsion energy	458.867937

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=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	3049	0.00
2	A_g	3238	3023	0.00
3	A_g	1664	1554	0.00
4	A_g	1522	1421	0.00
5	A_g	1431	1336	0.00
6	A_g	1210	1130	0.00
7	A_g	1061	990	0.00
8	A_g	790	738	0.00
9	A_g	525	490	0.00
10	A_u	742	693	0.00
11	A_u	648	605	0.00
12	A_u	146	137	0.00
13	A_u	1454i	1358i	0.00
14	B_1g	722	674	0.00
15	B_1g	619	578	0.00
16	B_1g	101i	94i	0.00
17	B_1u	3252	3036	49.31
18	B_1u	3232	3018	6.60
19	B_1u	1685	1573	2.77
20	B_1u	1442	1346	4.55
21	B_1u	1310	1223	7.17
22	B_1u	1168	1091	2.93
23	B_1u	811	757	0.12
24	B_1u	364	340	1.15
25	B_2g	777	725	0.00
26	B_2g	633	591	0.00
27	B_2g	546i	509i	0.00
28	B_2g	2353i	2197i	0.00
29	B_2u	3265	3049	37.76
30	B_2u	3235	3021	0.50
31	B_2u	1578	1474	7.26
32	B_2u	1407	1313	0.61
33	B_2u	1243	1161	0.56
34	B_2u	1169	1091	2.10
35	B_2u	1039	971	5.07
36	B_2u	636	594	4.09
37	B_3g	3251	3036	0.00
38	B_3g	3231	3017	0.00
39	B_3g	1722	1607	0.00
40	B_3g	1520	1419	0.00
41	B_3g	1286	1201	0.00
42	B_3g	1196	1117	0.00
43	B_3g	942	879	0.00
44	B_3g	519	484	0.00
45	B_3u	750	700	40.68
46	B_3u	610	569	108.44
47	B_3u	132	123	1.88
48	B_3u	465i	434i	2.44

Unscaled Zero Point Vibrational Energy (zpe) 28034.4 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 26175.7 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=FULL/TZVP

A	B	C
0.10472	0.04132	0.02963

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.398
C2	2.424	0.709
C3	2.424	-0.709
C4	1.243	-1.398
C5	-1.243	-1.398
C6	-2.424	-0.709
C7	-2.424	0.709
C8	-1.243	1.398
C9	0.000	0.708
C10	0.000	-0.708
H11	1.238	2.480
H12	3.364	1.241
H13	3.364	-1.241
H14	1.238	-2.480
H15	-1.238	-2.480
H16	-3.364	-1.241
H17	-3.364	1.241
H18	-1.238	2.480

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3680	2.4154	2.7962	3.7412	4.2290	3.7312	2.4854	1.4213	2.4458	1.0815	2.1271	3.3862	3.8777	4.6033	5.3093	4.6094	2.7062
C2	1.3680		1.4172	2.4154	4.2290	5.0513	4.8484	3.7312	2.4242	2.8080	2.1316	1.0803	2.1645	3.4017	4.8556	6.1078	5.8127	4.0679
C3	2.4154	1.4172		1.3680	3.7312	4.8484	5.0513	4.2290	2.8080	2.4242	3.4017	2.1645	1.0803	2.1316	4.0679	5.8127	6.1078	4.8556
C4	2.7962	2.4154	1.3680		2.4854	3.7312	4.2290	3.7412	2.4458	1.4213	3.8777	3.3862	2.1271	1.0815	2.7062	4.6094	5.3093	4.6033
C5	3.7412	4.2290	3.7312	2.4854		1.3680	2.4154	2.7962	2.4458	1.4213	4.6033	5.3093	4.6094	2.7062	1.0815	2.1271	3.3862	3.8777
C6	4.2290	5.0513	4.8484	3.7312	1.3680		1.4172	2.4154	2.8080	2.4242	4.8556	6.1078	5.8127	4.0679	2.1316	1.0803	2.1645	3.4017
C7	3.7312	4.8484	5.0513	4.2290	2.4154	1.4172		1.3680	2.4242	2.8080	4.0679	5.8127	6.1078	4.8556	3.4017	2.1645	1.0803	2.1316
C8	2.4854	3.7312	4.2290	3.7412	2.7962	2.4154	1.3680		1.4213	2.4458	2.7062	4.6094	5.3093	4.6033	3.8777	3.3862	2.1271	1.0815
C9	1.4213	2.4242	2.8080	2.4458	2.4458	2.8080	2.4242	1.4213		1.4169	2.1609	3.4060	3.8882	3.4200	3.4200	3.8882	3.4060	2.1609
C10	2.4458	2.8080	2.4242	1.4213	1.4213	2.4242	2.8080	2.4458	1.4169		3.4200	3.8882	3.4060	2.1609	2.1609	3.4060	3.8882	3.4200
H11	1.0815	2.1316	3.4017	3.8777	4.6033	4.8556	4.0679	2.7062	2.1609	3.4200		2.4604	4.2854	4.9592	5.5429	5.9180	4.7658	2.4760
H12	2.1271	1.0803	2.1645	3.3862	5.3093	6.1078	5.8127	4.6094	3.4060	3.8882	2.4604		2.4824	4.2854	5.9180	7.1714	6.7281	4.7658
H13	3.3862	2.1645	1.0803	2.1271	4.6094	5.8127	6.1078	5.3093	3.8882	3.4060	4.2854	2.4824		2.4604	4.7658	6.7281	7.1714	5.9180
H14	3.8777	3.4017	2.1316	1.0815	2.7062	4.0679	4.8556	4.6033	3.4200	2.1609	4.9592	4.2854	2.4604		2.4760	4.7658	5.9180	5.5429
H15	4.6033	4.8556	4.0679	2.7062	1.0815	2.1316	3.4017	3.8777	3.4200	2.1609	5.5429	5.9180	4.7658	2.4760		2.4604	4.2854	4.9592
H16	5.3093	6.1078	5.8127	4.6094	2.1271	1.0803	2.1645	3.3862	3.8882	3.4060	5.9180	7.1714	6.7281	4.7658	2.4604		2.4824	4.2854
H17	4.6094	5.8127	6.1078	5.3093	3.3862	2.1645	1.0803	2.1271	3.4060	3.8882	4.7658	6.7281	7.1714	5.9180	4.2854	2.4824		2.4604
H18	2.7062	4.0679	4.8556	4.6033	3.8777	3.4017	2.1316	1.0815	2.1609	3.4200	2.4760	4.7658	5.9180	5.5429	4.9592	4.2854	2.4604

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.267	C1	C2	H12	120.193
C1	C9	C8	121.943	C1	C9	C10	119.028
C2	C1	C9	120.704	C2	C1	H11	120.517
C2	C3	C4	120.267	C2	C3	H13	119.540
C3	C2	H12	119.540	C3	C4	C10	120.704
C3	C4	H14	120.517	C4	C3	H13	120.193
C4	C10	C5	121.943	C4	C10	C9	119.028
C5	C6	C7	120.267	C5	C6	H16	120.193
C5	C10	C9	119.028	C6	C5	C10	120.704
C6	C5	H15	120.517	C6	C7	C8	120.267
C6	C7	H17	119.540	C7	C6	H16	119.540
C7	C8	C9	120.704	C7	C8	H18	120.517
C8	C7	H17	120.193	C8	C9	C10	119.028
C9	C1	H11	118.778	C9	C8	H18	118.778
C10	C4	H14	118.778	C10	C5	H15	118.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP3=FULL/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=FULL/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)