CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-383.206126
Energy at 298.15K	-383.214581
HF Energy	-382.905903
Nuclear repulsion energy	456.500845

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3231	0.00
2	A_g	3199	3199	0.00
3	A_g	1597	1597	0.00
4	A_g	1523	1523	0.00
5	A_g	1384	1384	0.00
6	A_g	1234	1234	0.00
7	A_g	1045	1045	0.00
8	A_g	774	774	0.00
9	A_g	532	532	0.00
10	A_u	994	994	0.00
11	A_u	855	855	0.00
12	A_u	646	646	0.00
13	A_u	190	190	0.00
14	B_1g	965	965	0.00
15	B_1g	734	734	0.00
16	B_1g	398	398	0.00
17	B_1u	3215	3215	38.59
18	B_1u	3195	3195	9.38
19	B_1u	1636	1636	8.99
20	B_1u	1462	1462	3.51
21	B_1u	1322	1322	9.16
22	B_1u	1180	1180	2.62
23	B_1u	830	830	0.17
24	B_1u	374	374	1.21
25	B_2g	999	999	0.00
26	B_2g	883	883	0.00
27	B_2g	758	758	0.00
28	B_2g	478	478	0.00
29	B_2u	3230	3230	39.00
30	B_2u	3196	3196	0.10
31	B_2u	1551	1551	11.03
32	B_2u	1394	1394	2.15
33	B_2u	1255	1255	0.24
34	B_2u	1209	1209	2.09
35	B_2u	1033	1033	3.76
36	B_2u	660	660	3.43
37	B_3g	3215	3215	0.00
38	B_3g	3193	3193	0.00
39	B_3g	1658	1658	0.00
40	B_3g	1516	1516	0.00
41	B_3g	1309	1309	0.00
42	B_3g	1206	1206	0.00
43	B_3g	982	982	0.00
44	B_3g	537	537	0.00
45	B_3u	978	978	2.64
46	B_3u	804	804	138.02
47	B_3u	485	485	21.40
48	B_3u	172	172	2.97

Unscaled Zero Point Vibrational Energy (zpe) 32607.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32607.2 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/3-21G*

A	B	C
0.10354	0.04091	0.02932

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.248	1.407
C2	2.437	0.711
C3	2.437	-0.711
C4	1.248	-1.407
C5	-1.248	-1.407
C6	-2.437	-0.711
C7	-2.437	0.711
C8	-1.248	1.407
C9	0.000	0.717
C10	0.000	-0.717
H11	1.243	2.491
H12	3.380	1.243
H13	3.380	-1.243
H14	1.243	-2.491
H15	-1.243	-2.491
H16	-3.380	-1.243
H17	-3.380	1.243
H18	-1.243	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		1.3780	2.4285	2.8134	3.7605	4.2496	3.7497	2.4952	1.4255	2.4632	1.0847	2.1387	3.4014	3.8980	4.6259	5.3327	4.6306	2.7168
C2	1.3780		1.4213	2.4285	4.2496	5.0769	4.8739	3.7497	2.4370	2.8244	2.1438	1.0831	2.1696	3.4173	4.8782	6.1364	5.8413	4.0884
C3	2.4285	1.4213		1.3780	3.7497	4.8739	5.0769	4.2496	2.8244	2.4370	3.4173	2.1696	1.0831	2.1438	4.0884	5.8413	6.1364	4.8782
C4	2.8134	2.4285	1.3780		2.4952	3.7497	4.2496	3.7605	2.4632	1.4255	3.8980	3.4014	2.1387	1.0847	2.7168	4.6306	5.3327	4.6259
C5	3.7605	4.2496	3.7497	2.4952		1.3780	2.4285	2.8134	2.4632	1.4255	4.6259	5.3327	4.6306	2.7168	1.0847	2.1387	3.4014	3.8980
C6	4.2496	5.0769	4.8739	3.7497	1.3780		1.4213	2.4285	2.8244	2.4370	4.8782	6.1364	5.8413	4.0884	2.1438	1.0831	2.1696	3.4173
C7	3.7497	4.8739	5.0769	4.2496	2.4285	1.4213		1.3780	2.4370	2.8244	4.0884	5.8413	6.1364	4.8782	3.4173	2.1696	1.0831	2.1438
C8	2.4952	3.7497	4.2496	3.7605	2.8134	2.4285	1.3780		1.4255	2.4632	2.7168	4.6306	5.3327	4.6259	3.8980	3.4014	2.1387	1.0847
C9	1.4255	2.4370	2.8244	2.4632	2.4632	2.8244	2.4370	1.4255		1.4343	2.1664	3.4208	3.9074	3.4410	3.4410	3.9074	3.4208	2.1664
C10	2.4632	2.8244	2.4370	1.4255	1.4255	2.4370	2.8244	2.4632	1.4343		3.4410	3.9074	3.4208	2.1664	2.1664	3.4208	3.9074	3.4410
H11	1.0847	2.1438	3.4173	3.8980	4.6259	4.8782	4.0884	2.7168	2.1664	3.4410		2.4746	4.3027	4.9827	5.5687	5.9433	4.7888	2.4865
H12	2.1387	1.0831	2.1696	3.4014	5.3327	6.1364	5.8413	4.6306	3.4208	3.9074	2.4746		2.4865	4.3027	5.9433	7.2029	6.7601	4.7888
H13	3.4014	2.1696	1.0831	2.1387	4.6306	5.8413	6.1364	5.3327	3.9074	3.4208	4.3027	2.4865		2.4746	4.7888	6.7601	7.2029	5.9433
H14	3.8980	3.4173	2.1438	1.0847	2.7168	4.0884	4.8782	4.6259	3.4410	2.1664	4.9827	4.3027	2.4746		2.4865	4.7888	5.9433	5.5687
H15	4.6259	4.8782	4.0884	2.7168	1.0847	2.1438	3.4173	3.8980	3.4410	2.1664	5.5687	5.9433	4.7888	2.4865		2.4746	4.3027	4.9827
H16	5.3327	6.1364	5.8413	4.6306	2.1387	1.0831	2.1696	3.4014	3.9074	3.4208	5.9433	7.2029	6.7601	4.7888	2.4746		2.4865	4.3027
H17	4.6306	5.8413	6.1364	5.3327	3.4014	2.1696	1.0831	2.1387	3.4208	3.9074	4.7888	6.7601	7.2029	5.9433	4.3027	2.4865		2.4746
H18	2.7168	4.0884	4.8782	4.6259	3.8980	3.4173	2.1438	1.0847	2.1664	3.4410	2.4865	4.7888	5.9433	5.5687	4.9827	4.3027	2.4746

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.337	C1	C2	H12	120.209
C1	C9	C8	122.145	C1	C9	C10	118.928
C2	C1	C9	120.736	C2	C1	H11	120.566
C2	C3	C4	120.337	C2	C3	H13	119.454
C3	C2	H12	119.454	C3	C4	C10	120.736
C3	C4	H14	120.566	C4	C3	H13	120.209
C4	C10	C5	122.145	C4	C10	C9	118.928
C5	C6	C7	120.337	C5	C6	H16	120.209
C5	C10	C9	118.928	C6	C5	C10	120.736
C6	C5	H15	120.566	C6	C7	C8	120.337
C6	C7	H17	119.454	C7	C6	H16	119.454
C7	C8	C9	120.736	C7	C8	H18	120.566
C8	C7	H17	120.209	C8	C9	C10	118.928
C9	C1	H11	118.698	C9	C8	H18	118.698
C10	C4	H14	118.698	C10	C5	H15	118.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)