CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.741605
Energy at 298.15K	-385.750083
HF Energy	-385.163894
Nuclear repulsion energy	459.400105

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 B2PLYP=FULL/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3081	0.00
2	A_g	3183	3054	0.00
3	A_g	1617	1552	0.00
4	A_g	1496	1435	0.00
5	A_g	1418	1361	0.00
6	A_g	1184	1136	0.00
7	A_g	1050	1007	0.00
8	A_g	777	746	0.00
9	A_g	520	499	0.00
10	A_u	1004	964	0.00
11	A_u	862	827	0.00
12	A_u	638	612	0.00
13	A_u	181	173	0.00
14	B_1g	972	933	0.00
15	B_1g	741	711	0.00
16	B_1g	395	379	0.00
17	B_1u	3197	3067	46.35
18	B_1u	3177	3048	5.43
19	B_1u	1639	1573	2.50
20	B_1u	1425	1367	4.27
21	B_1u	1292	1240	6.24
22	B_1u	1153	1106	4.21
23	B_1u	812	779	0.18
24	B_1u	364	349	1.43
25	B_2g	1011	970	0.00
26	B_2g	912	875	0.00
27	B_2g	794	762	0.00
28	B_2g	482	463	0.00
29	B_2u	3210	3080	35.13
30	B_2u	3181	3052	0.62
31	B_2u	1554	1491	7.68
32	B_2u	1410	1353	0.40
33	B_2u	1244	1193	0.66
34	B_2u	1173	1126	0.54
35	B_2u	1040	997	8.08
36	B_2u	632	606	3.25
37	B_3g	3196	3067	0.00
38	B_3g	3176	3047	0.00
39	B_3g	1676	1608	0.00
40	B_3g	1496	1435	0.00
41	B_3g	1274	1223	0.00
42	B_3g	1173	1126	0.00
43	B_3g	956	918	0.00
44	B_3g	517	496	0.00
45	B_3u	996	955	3.80
46	B_3u	814	781	112.35
47	B_3u	495	475	22.14
48	B_3u	175	168	2.54

Unscaled Zero Point Vibrational Energy (zpe) 32447.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 31130.5 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 B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.10492	0.04144	0.02971

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.238	1.397
C2	2.422	0.705
C3	2.422	-0.705
C4	1.238	-1.397
C5	-1.238	-1.397
C6	-2.422	-0.705
C7	-2.422	0.705
C8	-1.238	1.397
C9	0.000	0.713
C10	0.000	-0.713
H11	1.236	2.478
H12	3.361	1.239
H13	3.361	-1.239
H14	1.236	-2.478
H15	-1.236	-2.478
H16	-3.361	-1.239
H17	-3.361	1.239
H18	-1.236	2.478

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3708	2.4126	2.7937	3.7329	4.2205	3.7244	2.4759	1.4145	2.4459	1.0813	2.1289	3.3843	3.8750	4.5972	5.3006	4.6017	2.6996
C2	1.3708		1.4108	2.4126	4.2205	5.0446	4.8433	3.7244	2.4217	2.8063	2.1330	1.0802	2.1591	3.3973	4.8488	6.1007	5.8072	4.0643
C3	2.4126	1.4108		1.3708	3.7244	4.8433	5.0446	4.2205	2.8063	2.4217	3.3973	2.1591	1.0802	2.1330	4.0643	5.8072	6.1007	4.8488
C4	2.7937	2.4126	1.3708		2.4759	3.7244	4.2205	3.7329	2.4459	1.4145	3.8750	3.3843	2.1289	1.0813	2.6996	4.6017	5.3006	4.5972
C5	3.7329	4.2205	3.7244	2.4759		1.3708	2.4126	2.7937	2.4459	1.4145	4.5972	5.3006	4.6017	2.6996	1.0813	2.1289	3.3843	3.8750
C6	4.2205	5.0446	4.8433	3.7244	1.3708		1.4108	2.4126	2.8063	2.4217	4.8488	6.1007	5.8072	4.0643	2.1330	1.0802	2.1591	3.3973
C7	3.7244	4.8433	5.0446	4.2205	2.4126	1.4108		1.3708	2.4217	2.8063	4.0643	5.8072	6.1007	4.8488	3.3973	2.1591	1.0802	2.1330
C8	2.4759	3.7244	4.2205	3.7329	2.7937	2.4126	1.3708		1.4145	2.4459	2.6996	4.6017	5.3006	4.5972	3.8750	3.3843	2.1289	1.0813
C9	1.4145	2.4217	2.8063	2.4459	2.4459	2.8063	2.4217	1.4145		1.4253	2.1550	3.4019	3.8864	3.4217	3.4217	3.8864	3.4019	2.1550
C10	2.4459	2.8063	2.4217	1.4145	1.4145	2.4217	2.8063	2.4459	1.4253		3.4217	3.8864	3.4019	2.1550	2.1550	3.4019	3.8864	3.4217
H11	1.0813	2.1330	3.3973	3.8750	4.5972	4.8488	4.0643	2.6996	2.1550	3.4217		2.4604	4.2816	4.9563	5.5382	5.9113	4.7608	2.4712
H12	2.1289	1.0802	2.1591	3.3843	5.3006	6.1007	5.8072	4.6017	3.4019	3.8864	2.4604		2.4774	4.2816	5.9113	7.1640	6.7220	4.7608
H13	3.3843	2.1591	1.0802	2.1289	4.6017	5.8072	6.1007	5.3006	3.8864	3.4019	4.2816	2.4774		2.4604	4.7608	6.7220	7.1640	5.9113
H14	3.8750	3.3973	2.1330	1.0813	2.6996	4.0643	4.8488	4.5972	3.4217	2.1550	4.9563	4.2816	2.4604		2.4712	4.7608	5.9113	5.5382
H15	4.5972	4.8488	4.0643	2.6996	1.0813	2.1330	3.3973	3.8750	3.4217	2.1550	5.5382	5.9113	4.7608	2.4712		2.4604	4.2816	4.9563
H16	5.3006	6.1007	5.8072	4.6017	2.1289	1.0802	2.1591	3.3843	3.8864	3.4019	5.9113	7.1640	6.7220	4.7608	2.4604		2.4774	4.2816
H17	4.6017	5.8072	6.1007	5.3006	3.3843	2.1591	1.0802	2.1289	3.4019	3.8864	4.7608	6.7220	7.1640	5.9113	4.2816	2.4774		2.4604
H18	2.6996	4.0643	4.8488	4.5972	3.8750	3.3973	2.1330	1.0813	2.1550	3.4217	2.4712	4.7608	5.9113	5.5382	4.9563	4.2816	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	120.291	C1	C2	H12	120.122
C1	C9	C8	122.143	C1	C9	C10	118.929
C2	C1	C9	120.780	C2	C1	H11	120.417
C2	C3	C4	120.291	C2	C3	H13	119.587
C3	C2	H12	119.587	C3	C4	C10	120.780
C3	C4	H14	120.417	C4	C3	H13	120.122
C4	C10	C5	122.143	C4	C10	C9	118.929
C5	C6	C7	120.291	C5	C6	H16	120.122
C5	C10	C9	118.929	C6	C5	C10	120.780
C6	C5	H15	120.417	C6	C7	C8	120.291
C6	C7	H17	119.587	C7	C6	H16	119.587
C7	C8	C9	120.780	C7	C8	H18	120.417
C8	C7	H17	120.122	C8	C9	C10	118.929
C9	C1	H11	118.803	C9	C8	H18	118.803
C10	C4	H14	118.803	C10	C5	H15	118.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)