CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-384.664605
Energy at 298.15K	-384.672045
HF Energy	-383.352503
Nuclear repulsion energy	457.783897

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3055	0.00
2	A_g	3213	3027	0.00
3	A_g	1648	1553	0.00
4	A_g	1522	1434	0.00
5	A_g	1473	1388	0.00
6	A_g	1216	1145	0.00
7	A_g	1073	1011	0.00
8	A_g	783	738	0.00
9	A_g	524	493	0.00
10	A_u	865	815	0.00
11	A_u	815	768	0.00
12	A_u	488	460	0.00
13	A_u	182	172	0.00
14	B_1g	878	827	0.00
15	B_1g	713	672	0.00
16	B_1g	372	351	0.00
17	B_1u	3230	3043	40.26
18	B_1u	3209	3024	13.51
19	B_1u	1664	1568	5.09
20	B_1u	1441	1358	7.24
21	B_1u	1314	1238	10.21
22	B_1u	1169	1102	1.82
23	B_1u	816	769	0.00
24	B_1u	363	342	1.00
25	B_2g	898	846	0.00
26	B_2g	825	777	0.00
27	B_2g	444	418	0.00
28	B_2g	124	117	0.00
29	B_2u	3242	3055	40.27
30	B_2u	3211	3025	0.00
31	B_2u	1588	1496	8.08
32	B_2u	1496	1409	1.78
33	B_2u	1277	1204	3.21
34	B_2u	1215	1145	0.60
35	B_2u	1061	999	4.20
36	B_2u	633	596	3.75
37	B_3g	3229	3043	0.00
38	B_3g	3208	3022	0.00
39	B_3g	1711	1612	0.00
40	B_3g	1516	1429	0.00
41	B_3g	1286	1211	0.00
42	B_3g	1196	1127	0.00
43	B_3g	946	891	0.00
44	B_3g	516	486	0.00
45	B_3u	880	829	0.27
46	B_3u	768	723	123.23
47	B_3u	453	427	10.34
48	B_3u	169	159	2.04

Unscaled Zero Point Vibrational Energy (zpe) 32051.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 30199.3 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 MP2=FULL/6-31G*

A	B	C
0.10415	0.04119	0.02952

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.240	1.402
C2	2.430	0.707
C3	2.430	-0.707
C4	1.240	-1.402
C5	-1.240	-1.402
C6	-2.430	-0.707
C7	-2.430	0.707
C8	-1.240	1.402
C9	0.000	0.716
C10	0.000	-0.716
H11	1.239	2.491
H12	3.374	1.245
H13	3.374	-1.245
H14	1.239	-2.491
H15	-1.239	-2.491
H16	-3.374	-1.245
H17	-3.374	1.245
H18	-1.239	2.491

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3779	2.4209	2.8040	3.7435	4.2323	3.7350	2.4802	1.4174	2.4539	1.0888	2.1398	3.4001	3.8928	4.6152	5.3196	4.6169	2.7077
C2	1.3779		1.4131	2.4209	4.2323	5.0604	4.8591	3.7350	2.4296	2.8151	2.1450	1.0873	2.1681	3.4118	4.8664	6.1230	5.8286	4.0795
C3	2.4209	1.4131		1.3779	3.7350	4.8591	5.0604	4.2323	2.8151	2.4296	3.4118	2.1681	1.0873	2.1450	4.0795	5.8286	6.1230	4.8664
C4	2.8040	2.4209	1.3779		2.4802	3.7350	4.2323	3.7435	2.4539	1.4174	3.8928	3.4001	2.1398	1.0888	2.7077	4.6169	5.3196	4.6152
C5	3.7435	4.2323	3.7350	2.4802		1.3779	2.4209	2.8040	2.4539	1.4174	4.6152	5.3196	4.6169	2.7077	1.0888	2.1398	3.4001	3.8928
C6	4.2323	5.0604	4.8591	3.7350	1.3779		1.4131	2.4209	2.8151	2.4296	4.8664	6.1230	5.8286	4.0795	2.1450	1.0873	2.1681	3.4118
C7	3.7350	4.8591	5.0604	4.2323	2.4209	1.4131		1.3779	2.4296	2.8151	4.0795	5.8286	6.1230	4.8664	3.4118	2.1681	1.0873	2.1450
C8	2.4802	3.7350	4.2323	3.7435	2.8040	2.4209	1.3779		1.4174	2.4539	2.7077	4.6169	5.3196	4.6152	3.8928	3.4001	2.1398	1.0888
C9	1.4174	2.4296	2.8151	2.4539	2.4539	2.8151	2.4296	1.4174		1.4310	2.1649	3.4154	3.9024	3.4374	3.4374	3.9024	3.4154	2.1649
C10	2.4539	2.8151	2.4296	1.4174	1.4174	2.4296	2.8151	2.4539	1.4310		3.4374	3.9024	3.4154	2.1649	2.1649	3.4154	3.9024	3.4374
H11	1.0888	2.1450	3.4118	3.8928	4.6152	4.8664	4.0795	2.7077	2.1649	3.4374		2.4720	4.3029	4.9816	5.5639	5.9361	4.7784	2.4780
H12	2.1398	1.0873	2.1681	3.4001	5.3196	6.1230	5.8286	4.6169	3.4154	3.9024	2.4720		2.4901	4.3029	5.9361	7.1930	6.7483	4.7784
H13	3.4001	2.1681	1.0873	2.1398	4.6169	5.8286	6.1230	5.3196	3.9024	3.4154	4.3029	2.4901		2.4720	4.7784	6.7483	7.1930	5.9361
H14	3.8928	3.4118	2.1450	1.0888	2.7077	4.0795	4.8664	4.6152	3.4374	2.1649	4.9816	4.3029	2.4720		2.4780	4.7784	5.9361	5.5639
H15	4.6152	4.8664	4.0795	2.7077	1.0888	2.1450	3.4118	3.8928	3.4374	2.1649	5.5639	5.9361	4.7784	2.4780		2.4720	4.3029	4.9816
H16	5.3196	6.1230	5.8286	4.6169	2.1398	1.0873	2.1681	3.4001	3.9024	3.4154	5.9361	7.1930	6.7483	4.7784	2.4720		2.4901	4.3029
H17	4.6169	5.8286	6.1230	5.3196	3.4001	2.1681	1.0873	2.1398	3.4154	3.9024	4.7784	6.7483	7.1930	5.9361	4.3029	2.4901		2.4720
H18	2.7077	4.0795	4.8664	4.6152	3.8928	3.4118	2.1450	1.0888	2.1649	3.4374	2.4780	4.7784	5.9361	5.5639	4.9816	4.3029	2.4720

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.314	C1	C2	H12	119.998
C1	C9	C8	122.064	C1	C9	C10	118.968
C2	C1	C9	120.718	C2	C1	H11	120.371
C2	C3	C4	120.314	C2	C3	H13	119.688
C3	C2	H12	119.688	C3	C4	C10	120.718
C3	C4	H14	120.371	C4	C3	H13	119.998
C4	C10	C5	122.064	C4	C10	C9	118.968
C5	C6	C7	120.314	C5	C6	H16	119.998
C5	C10	C9	118.968	C6	C5	C10	120.718
C6	C5	H15	120.371	C6	C7	C8	120.314
C6	C7	H17	119.688	C7	C6	H16	119.688
C7	C8	C9	120.718	C7	C8	H18	120.371
C8	C7	H17	119.998	C8	C9	C10	118.968
C9	C1	H11	118.911	C9	C8	H18	118.911
C10	C4	H14	118.911	C10	C5	H15	118.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)