CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-384.991283
Energy at 298.15K
HF Energy	-383.463554
Nuclear repulsion energy	458.669823

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	3086	0.00
2	A_g	3210	3058	0.00
3	A_g	1621	1544	0.00
4	A_g	1499	1428	0.00
5	A_g	1445	1377	0.00
6	A_g	1194	1137	0.00
7	A_g	1056	1006	0.00
8	A_g	776	739	0.00
9	A_g	520	496	0.00
10	A_u	721	687	0.00
11	A_u	592	564	0.00
12	A_u	121	115	0.00
13	A_u	1628i	1551i	0.00
14	B_1g	673	642	0.00
15	B_1g	561	534	0.00
16	B_1g	288i	274i	0.00
17	B_1u	3226	3073	39.33
18	B_1u	3205	3054	11.89
19	B_1u	1638	1560	2.79
20	B_1u	1423	1355	6.37
21	B_1u	1296	1234	9.03
22	B_1u	1151	1097	2.64
23	B_1u	805	767	0.00
24	B_1u	358	341	1.11
25	B_2g	743	707	0.00
26	B_2g	598	569	0.00
27	B_2g	692i	659i	0.00
28	B_2g	2608i	2485i	0.00
29	B_2u	3239	3085	34.55
30	B_2u	3208	3056	0.01
31	B_2u	1561	1487	6.88
32	B_2u	1468	1398	0.75
33	B_2u	1260	1201	1.81
34	B_2u	1193	1136	0.37
35	B_2u	1044	995	6.44
36	B_2u	628	598	3.47
37	B_3g	3225	3073	0.00
38	B_3g	3204	3052	0.00
39	B_3g	1683	1604	0.00
40	B_3g	1494	1424	0.00
41	B_3g	1270	1210	0.00
42	B_3g	1178	1122	0.00
43	B_3g	927	883	0.00
44	B_3g	509	485	0.00
45	B_3u	703	669	55.26
46	B_3u	574	547	92.11
47	B_3u	113	108	1.83
48	B_3u	640i	609i	4.51

Unscaled Zero Point Vibrational Energy (zpe) 27146.7 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 25862.7 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 MP2=FULL/TZVP

A	B	C
0.10453	0.04134	0.02962

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.238	1.400
C2	2.425	0.705
C3	2.425	-0.705
C4	1.238	-1.400
C5	-1.238	-1.400
C6	-2.425	-0.705
C7	-2.425	0.705
C8	-1.238	1.400
C9	0.000	0.714
C10	0.000	-0.714
H11	1.237	2.484
H12	3.366	1.241
H13	3.366	-1.241
H14	1.237	-2.484
H15	-1.237	-2.484
H16	-3.366	-1.241
H17	-3.366	1.241
H18	-1.237	2.484

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3750	2.4166	2.7996	3.7380	4.2254	3.7288	2.4769	1.4154	2.4502	1.0843	2.1332	3.3914	3.8838	4.6058	5.3080	4.6069	2.7028
C2	1.3750		1.4108	2.4166	4.2254	5.0513	4.8503	3.7288	2.4252	2.8102	2.1388	1.0826	2.1621	3.4034	4.8566	6.1094	5.8157	4.0716
C3	2.4166	1.4108		1.3750	3.7288	4.8503	5.0513	4.2254	2.8102	2.4252	3.4034	2.1621	1.0826	2.1388	4.0716	5.8157	6.1094	4.8566
C4	2.7996	2.4166	1.3750		2.4769	3.7288	4.2254	3.7380	2.4502	1.4154	3.8838	3.3914	2.1332	1.0843	2.7028	4.6069	5.3080	4.6058
C5	3.7380	4.2254	3.7288	2.4769		1.3750	2.4166	2.7996	2.4502	1.4154	4.6058	5.3080	4.6069	2.7028	1.0843	2.1332	3.3914	3.8838
C6	4.2254	5.0513	4.8503	3.7288	1.3750		1.4108	2.4166	2.8102	2.4252	4.8566	6.1094	5.8157	4.0716	2.1388	1.0826	2.1621	3.4034
C7	3.7288	4.8503	5.0513	4.2254	2.4166	1.4108		1.3750	2.4252	2.8102	4.0716	5.8157	6.1094	4.8566	3.4034	2.1621	1.0826	2.1388
C8	2.4769	3.7288	4.2254	3.7380	2.7996	2.4166	1.3750		1.4154	2.4502	2.7028	4.6069	5.3080	4.6058	3.8838	3.3914	2.1332	1.0843
C9	1.4154	2.4252	2.8102	2.4502	2.4502	2.8102	2.4252	1.4154		1.4288	2.1593	3.4068	3.8928	3.4294	3.4294	3.8928	3.4068	2.1593
C10	2.4502	2.8102	2.4252	1.4154	1.4154	2.4252	2.8102	2.4502	1.4288		3.4294	3.8928	3.4068	2.1593	2.1593	3.4068	3.8928	3.4294
H11	1.0843	2.1388	3.4034	3.8838	4.6058	4.8566	4.0716	2.7028	2.1593	3.4294		2.4646	4.2906	4.9681	5.5503	5.9218	4.7679	2.4748
H12	2.1332	1.0826	2.1621	3.3914	5.3080	6.1094	5.8157	4.6069	3.4068	3.8928	2.4646		2.4829	4.2906	5.9218	7.1748	6.7315	4.7679
H13	3.3914	2.1621	1.0826	2.1332	4.6069	5.8157	6.1094	5.3080	3.8928	3.4068	4.2906	2.4829		2.4646	4.7679	6.7315	7.1748	5.9218
H14	3.8838	3.4034	2.1388	1.0843	2.7028	4.0716	4.8566	4.6058	3.4294	2.1593	4.9681	4.2906	2.4646		2.4748	4.7679	5.9218	5.5503
H15	4.6058	4.8566	4.0716	2.7028	1.0843	2.1388	3.4034	3.8838	3.4294	2.1593	5.5503	5.9218	4.7679	2.4748		2.4646	4.2906	4.9681
H16	5.3080	6.1094	5.8157	4.6069	2.1332	1.0826	2.1621	3.3914	3.8928	3.4068	5.9218	7.1748	6.7315	4.7679	2.4646		2.4829	4.2906
H17	4.6069	5.8157	6.1094	5.3080	3.3914	2.1621	1.0826	2.1332	3.4068	3.8928	4.7679	6.7315	7.1748	5.9218	4.2906	2.4829		2.4646
H18	2.7028	4.0716	4.8566	4.6058	3.8838	3.4034	2.1388	1.0843	2.1593	3.4294	2.4748	4.7679	5.9218	5.5503	4.9681	4.2906	2.4646

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.333	C1	C2	H12	119.988
C1	C9	C8	122.077	C1	C9	C10	118.962
C2	C1	C9	120.705	C2	C1	H11	120.389
C2	C3	C4	120.333	C2	C3	H13	119.679
C3	C2	H12	119.679	C3	C4	C10	120.705
C3	C4	H14	120.389	C4	C3	H13	119.988
C4	C10	C5	122.077	C4	C10	C9	118.962
C5	C6	C7	120.333	C5	C6	H16	119.988
C5	C10	C9	118.962	C6	C5	C10	120.705
C6	C5	H15	120.389	C6	C7	C8	120.333
C6	C7	H17	119.679	C7	C6	H16	119.679
C7	C8	C9	120.705	C7	C8	H18	120.389
C8	C7	H17	119.988	C8	C9	C10	118.962
C9	C1	H11	118.906	C9	C8	H18	118.906
C10	C4	H14	118.906	C10	C5	H15	118.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=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: MP2=FULL/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)