CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-384.752027
Energy at 298.15K
HF Energy	-383.378487
Nuclear repulsion energy	457.477408

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	3073	0.00
2	A_g	3241	3044	0.00
3	A_g	1640	1540	0.00
4	A_g	1514	1422	0.00
5	A_g	1468	1379	0.00
6	A_g	1203	1130	0.00
7	A_g	1064	1000	0.00
8	A_g	778	731	0.00
9	A_g	521	490	0.00
10	A_u	865	812	0.00
11	A_u	801	753	0.00
12	A_u	205	193	0.00
13	A_u	237i	223i	0.00
14	B_1g	883	829	0.00
15	B_1g	701	658	0.00
16	B_1g	324	304	0.00
17	B_1u	3258	3060	43.01
18	B_1u	3238	3041	14.76
19	B_1u	1654	1553	1.83
20	B_1u	1437	1350	5.60
21	B_1u	1305	1226	9.54
22	B_1u	1161	1090	3.01
23	B_1u	812	763	0.00
24	B_1u	360	338	1.28
25	B_2g	887	833	0.00
26	B_2g	814	765	0.00
27	B_2g	367	345	0.00
28	B_2g	863i	810i	0.00
29	B_2u	3271	3072	40.55
30	B_2u	3239	3042	0.00
31	B_2u	1580	1484	5.87
32	B_2u	1495	1405	0.50
33	B_2u	1271	1193	1.68
34	B_2u	1202	1129	0.39
35	B_2u	1053	989	7.51
36	B_2u	630	591	3.44
37	B_3g	3258	3060	0.00
38	B_3g	3236	3039	0.00
39	B_3g	1703	1599	0.00
40	B_3g	1509	1417	0.00
41	B_3g	1282	1204	0.00
42	B_3g	1186	1114	0.00
43	B_3g	943	885	0.00
44	B_3g	513	482	0.00
45	B_3u	885	831	0.78
46	B_3u	752	707	158.79
47	B_3u	394	370	12.14
48	B_3u	147	138	3.83

Unscaled Zero Point Vibrational Energy (zpe) 31109.8 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 29218.3 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/6-31+G**

A	B	C
0.10401	0.04111	0.02946

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.404
C2	2.433	0.707
C3	2.433	-0.707
C4	1.241	-1.404
C5	-1.241	-1.404
C6	-2.433	-0.707
C7	-2.433	0.707
C8	-1.241	1.404
C9	0.000	0.716
C10	0.000	-0.716
H11	1.241	2.488
H12	3.373	1.244
H13	3.373	-1.244
H14	1.241	-2.488
H15	-1.241	-2.488
H16	-3.373	-1.244
H17	-3.373	1.244
H18	-1.241	2.488

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3801	2.4240	2.8073	3.7475	4.2373	3.7394	2.4825	1.4189	2.4565	1.0840	2.1374	3.3991	3.8913	4.6153	5.3197	4.6166	2.7082
C2	1.3801		1.4146	2.4240	4.2373	5.0671	4.8656	3.7394	2.4328	2.8187	2.1427	1.0824	2.1660	3.4101	4.8683	6.1247	5.8302	4.0820
C3	2.4240	1.4146		1.3801	3.7394	4.8656	5.0671	4.2373	2.8187	2.4328	3.4101	2.1660	1.0824	2.1427	4.0820	5.8302	6.1247	4.8683
C4	2.8073	2.4240	1.3801		2.4825	3.7394	4.2373	3.7475	2.4565	1.4189	3.8913	3.3991	2.1374	1.0840	2.7082	4.6166	5.3197	4.6153
C5	3.7475	4.2373	3.7394	2.4825		1.3801	2.4240	2.8073	2.4565	1.4189	4.6153	5.3197	4.6166	2.7082	1.0840	2.1374	3.3991	3.8913
C6	4.2373	5.0671	4.8656	3.7394	1.3801		1.4146	2.4240	2.8187	2.4328	4.8683	6.1247	5.8302	4.0820	2.1427	1.0824	2.1660	3.4101
C7	3.7394	4.8656	5.0671	4.2373	2.4240	1.4146		1.3801	2.4328	2.8187	4.0820	5.8302	6.1247	4.8683	3.4101	2.1660	1.0824	2.1427
C8	2.4825	3.7394	4.2373	3.7475	2.8073	2.4240	1.3801		1.4189	2.4565	2.7082	4.6166	5.3197	4.6153	3.8913	3.3991	2.1374	1.0840
C9	1.4189	2.4328	2.8187	2.4565	2.4565	2.8187	2.4328	1.4189		1.4325	2.1626	3.4137	3.9010	3.4356	3.4356	3.9010	3.4137	2.1626
C10	2.4565	2.8187	2.4328	1.4189	1.4189	2.4328	2.8187	2.4565	1.4325		3.4356	3.9010	3.4137	2.1626	2.1626	3.4137	3.9010	3.4356
H11	1.0840	2.1427	3.4101	3.8913	4.6153	4.8683	4.0820	2.7082	2.1626	3.4356		2.4682	4.2980	4.9753	5.5596	5.9336	4.7778	2.4810
H12	2.1374	1.0824	2.1660	3.3991	5.3197	6.1247	5.8302	4.6166	3.4137	3.9010	2.4682		2.4884	4.2980	5.9336	7.1896	6.7453	4.7778
H13	3.3991	2.1660	1.0824	2.1374	4.6166	5.8302	6.1247	5.3197	3.9010	3.4137	4.2980	2.4884		2.4682	4.7778	6.7453	7.1896	5.9336
H14	3.8913	3.4101	2.1427	1.0840	2.7082	4.0820	4.8683	4.6153	3.4356	2.1626	4.9753	4.2980	2.4682		2.4810	4.7778	5.9336	5.5596
H15	4.6153	4.8683	4.0820	2.7082	1.0840	2.1427	3.4101	3.8913	3.4356	2.1626	5.5596	5.9336	4.7778	2.4810		2.4682	4.2980	4.9753
H16	5.3197	6.1247	5.8302	4.6166	2.1374	1.0824	2.1660	3.3991	3.9010	3.4137	5.9336	7.1896	6.7453	4.7778	2.4682		2.4884	4.2980
H17	4.6166	5.8302	6.1247	5.3197	3.3991	2.1660	1.0824	2.1374	3.4137	3.9010	4.7778	6.7453	7.1896	5.9336	4.2980	2.4884		2.4682
H18	2.7082	4.0820	4.8683	4.6153	3.8913	3.4101	2.1427	1.0840	2.1626	3.4356	2.4810	4.7778	5.9336	5.5596	4.9753	4.2980	2.4682

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.302	C1	C2	H12	119.959
C1	C9	C8	122.043	C1	C9	C10	118.978
C2	C1	C9	120.719	C2	C1	H11	120.340
C2	C3	C4	120.302	C2	C3	H13	119.738
C3	C2	H12	119.738	C3	C4	C10	120.719
C3	C4	H14	120.340	C4	C3	H13	119.959
C4	C10	C5	122.043	C4	C10	C9	118.978
C5	C6	C7	120.302	C5	C6	H16	119.959
C5	C10	C9	118.978	C6	C5	C10	120.719
C6	C5	H15	120.340	C6	C7	C8	120.302
C6	C7	H17	119.738	C7	C6	H16	119.738
C7	C8	C9	120.719	C7	C8	H18	120.340
C8	C7	H17	119.959	C8	C9	C10	118.978
C9	C1	H11	118.941	C9	C8	H18	118.941
C10	C4	H14	118.941	C10	C5	H15	118.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)