CCCBDB calculation results Page

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

Energy calculated at QCISD(T)/cc-pVDZ

	hartrees
Energy at 0K	-384.796681
Energy at 298.15K	-384.804699
HF Energy	-383.378255
Nuclear repulsion energy	452.892445

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 QCISD(T)/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3206	3055
2	A_g	3177	3028
3	A_g	1620	1544
4	A_g	1477	1407
5	A_g	1426	1359
6	A_g	1164	1109
7	A_g	1036	988
8	A_g	767	731
9	A_g	509	485
10	A_u	926	882
11	A_u	827	789
12	A_u	554	528
13	A_u	181	173
14	B_1g	920	877
15	B_1g	714	681
16	B_1g	373	356
17	B_1u	3192	3042
18	B_1u	3171	3022
19	B_1u	1636	1559
20	B_1u	1398	1332
21	B_1u	1267	1207
22	B_1u	1130	1077
23	B_1u	791	754
24	B_1u	353	336
25	B_2g	941	897
26	B_2g	841	801
27	B_2g	567	540
28	B_2g	447	426
29	B_2u	3205	3054
30	B_2u	3174	3025
31	B_2u	1545	1473
32	B_2u	1389	1324
33	B_2u	1219	1161
34	B_2u	1147	1093
35	B_2u	1023	975
36	B_2u	614	585
37	B_3g	3191	3041
38	B_3g	3170	3021
39	B_3g	1681	1603
40	B_3g	1477	1407
41	B_3g	1247	1188
42	B_3g	1154	1100
43	B_3g	926	883
44	B_3g	505	481
45	B_3u	928	885
46	B_3u	775	739
47	B_3u	460	439
48	B_3u	166	158

Unscaled Zero Point Vibrational Energy (zpe) 31801.1 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 30309.7 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 QCISD(T)/cc-pVDZ

A	B	C
0.10205	0.04027	0.02888

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

Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.255	1.416
C2	2.457	0.716
C3	2.457	-0.716
C4	1.255	-1.416
C5	-1.255	-1.416
C6	-2.457	-0.716
C7	-2.457	0.716
C8	-1.255	1.416
C9	0.000	0.719
C10	0.000	-0.719
H11	1.251	2.515
H12	3.411	1.259
H13	3.411	-1.259
H14	1.251	-2.515
H15	-1.251	-2.515
H16	-3.411	-1.259
H17	-3.411	1.259
H18	-1.251	2.515

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3904	2.4475	2.8324	3.7852	4.2812	3.7777	2.5110	1.4361	2.4769	1.0989	2.1610	3.4358	3.9312	4.6621	5.3790	4.6689	2.7363
C2	1.3904		1.4324	2.4475	4.2812	5.1182	4.9137	3.7777	2.4568	2.8453	2.1659	1.0978	2.1939	3.4491	4.9179	6.1913	5.8927	4.1208
C3	2.4475	1.4324		1.3904	3.7777	4.9137	5.1182	4.2812	2.8453	2.4568	3.4491	2.1939	1.0978	2.1659	4.1208	5.8927	6.1913	4.9179
C4	2.8324	2.4475	1.3904		2.5110	3.7777	4.2812	3.7852	2.4769	1.4361	3.9312	3.4358	2.1610	1.0989	2.7363	4.6689	5.3790	4.6621
C5	3.7852	4.2812	3.7777	2.5110		1.3904	2.4475	2.8324	2.4769	1.4361	4.6621	5.3790	4.6689	2.7363	1.0989	2.1610	3.4358	3.9312
C6	4.2812	5.1182	4.9137	3.7777	1.3904		1.4324	2.4475	2.8453	2.4568	4.9179	6.1913	5.8927	4.1208	2.1659	1.0978	2.1939	3.4491
C7	3.7777	4.9137	5.1182	4.2812	2.4475	1.4324		1.3904	2.4568	2.8453	4.1208	5.8927	6.1913	4.9179	3.4491	2.1939	1.0978	2.1659
C8	2.5110	3.7777	4.2812	3.7852	2.8324	2.4475	1.3904		1.4361	2.4769	2.7363	4.6689	5.3790	4.6621	3.9312	3.4358	2.1610	1.0989
C9	1.4361	2.4568	2.8453	2.4769	2.4769	2.8453	2.4568	1.4361		1.4378	2.1886	3.4533	3.9430	3.4673	3.4673	3.9430	3.4533	2.1886
C10	2.4769	2.8453	2.4568	1.4361	1.4361	2.4568	2.8453	2.4769	1.4378		3.4673	3.9430	3.4533	2.1886	2.1886	3.4533	3.9430	3.4673
H11	1.0989	2.1659	3.4491	3.9312	4.6621	4.9179	4.1208	2.7363	2.1886	3.4673		2.4986	4.3490	5.0301	5.6176	5.9979	4.8274	2.5011
H12	2.1610	1.0978	2.1939	3.4358	5.3790	6.1913	5.8927	4.6689	3.4533	3.9430	2.4986		2.5190	4.3490	5.9979	7.2718	6.8215	4.8274
H13	3.4358	2.1939	1.0978	2.1610	4.6689	5.8927	6.1913	5.3790	3.9430	3.4533	4.3490	2.5190		2.4986	4.8274	6.8215	7.2718	5.9979
H14	3.9312	3.4491	2.1659	1.0989	2.7363	4.1208	4.9179	4.6621	3.4673	2.1886	5.0301	4.3490	2.4986		2.5011	4.8274	5.9979	5.6176
H15	4.6621	4.9179	4.1208	2.7363	1.0989	2.1659	3.4491	3.9312	3.4673	2.1886	5.6176	5.9979	4.8274	2.5011		2.4986	4.3490	5.0301
H16	5.3790	6.1913	5.8927	4.6689	2.1610	1.0978	2.1939	3.4358	3.9430	3.4533	5.9979	7.2718	6.8215	4.8274	2.4986		2.5190	4.3490
H17	4.6689	5.8927	6.1913	5.3790	3.4358	2.1939	1.0978	2.1610	3.4533	3.9430	4.8274	6.8215	7.2718	5.9979	4.3490	2.5190		2.4986
H18	2.7363	4.1208	4.9179	4.6621	3.9312	3.4491	2.1659	1.0989	2.1886	3.4673	2.5011	4.8274	5.9979	5.6176	5.0301	4.3490	2.4986

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.229	C1	C2	H12	120.108
C1	C9	C8	121.902	C1	C9	C10	119.049
C2	C1	C9	120.723	C2	C1	H11	120.486
C2	C3	C4	120.229	C2	C3	H13	119.663
C3	C2	H12	119.663	C3	C4	C10	120.723
C3	C4	H14	120.486	C4	C3	H13	120.108
C4	C10	C5	121.902	C4	C10	C9	119.049
C5	C6	C7	120.229	C5	C6	H16	120.108
C5	C10	C9	119.049	C6	C5	C10	120.723
C6	C5	H15	120.486	C6	C7	C8	120.229
C6	C7	H17	119.663	C7	C6	H16	119.663
C7	C8	C9	120.723	C7	C8	H18	120.486
C8	C7	H17	120.108	C8	C9	C10	119.049
C9	C1	H11	118.791	C9	C8	H18	118.791
C10	C4	H14	118.791	C10	C5	H15	118.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: QCISD(T)/cc-pVDZ

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: QCISD(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)