CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G

	hartrees
Energy at 0K	-385.231802
Energy at 298.15K	-385.240162
HF Energy	-384.932020
Nuclear repulsion energy	455.381609

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/6-31G

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	3197	3197	0.00
3	A_g	1628	1628	0.00
4	A_g	1522	1522	0.00
5	A_g	1434	1434	0.00
6	A_g	1225	1225	0.00
7	A_g	1060	1060	0.00
8	A_g	780	780	0.00
9	A_g	530	530	0.00
10	A_u	959	959	0.00
11	A_u	849	849	0.00
12	A_u	613	613	0.00
13	A_u	189	189	0.00
14	B_1g	942	942	0.00
15	B_1g	734	734	0.00
16	B_1g	392	392	0.00
17	B_1u	3214	3214	67.23
18	B_1u	3193	3193	14.09
19	B_1u	1653	1653	5.98
20	B_1u	1455	1455	3.60
21	B_1u	1323	1323	8.46
22	B_1u	1177	1177	3.02
23	B_1u	826	826	0.15
24	B_1u	372	372	1.17
25	B_2g	969	969	0.00
26	B_2g	869	869	0.00
27	B_2g	676	676	0.00
28	B_2g	473	473	0.00
29	B_2u	3230	3230	66.16
30	B_2u	3194	3194	0.60
31	B_2u	1570	1570	8.93
32	B_2u	1423	1423	1.37
33	B_2u	1262	1262	1.59
34	B_2u	1221	1221	1.40
35	B_2u	1048	1048	4.09
36	B_2u	652	652	3.23
37	B_3g	3213	3213	0.00
38	B_3g	3191	3191	0.00
39	B_3g	1690	1690	0.00
40	B_3g	1519	1519	0.00
41	B_3g	1305	1305	0.00
42	B_3g	1203	1203	0.00
43	B_3g	973	973	0.00
44	B_3g	530	530	0.00
45	B_3u	951	951	1.84
46	B_3u	801	801	132.09
47	B_3u	483	483	15.19
48	B_3u	174	174	2.09

Unscaled Zero Point Vibrational Energy (zpe) 32557.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32557.2 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/6-31G

A	B	C
0.10311	0.04069	0.02918

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.250	1.410
C2	2.444	0.712
C3	2.444	-0.712
C4	1.250	-1.410
C5	-1.250	-1.410
C6	-2.444	-0.712
C7	-2.444	0.712
C8	-1.250	1.410
C9	0.000	0.719
C10	0.000	-0.719
H11	1.247	2.497
H12	3.389	1.247
H13	3.389	-1.247
H14	1.247	-2.497
H15	-1.247	-2.497
H16	-3.389	-1.247
H17	-3.389	1.247
H18	-1.247	2.497

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3834	2.4345	2.8191	3.7674	4.2596	3.7591	2.4992	1.4277	2.4683	1.0871	2.1452	3.4106	3.9062	4.6359	5.3451	4.6411	2.7230
C2	1.3834		1.4235	2.4345	4.2596	5.0914	4.8884	3.7591	2.4442	2.8322	2.1492	1.0855	2.1745	3.4245	4.8907	6.1529	5.8573	4.1001
C3	2.4345	1.4235		1.3834	3.7591	4.8884	5.0914	4.2596	2.8322	2.4442	3.4245	2.1745	1.0855	2.1492	4.1001	5.8573	6.1529	4.8907
C4	2.8191	2.4345	1.3834		2.4992	3.7591	4.2596	3.7674	2.4683	1.4277	3.9062	3.4106	2.1452	1.0871	2.7230	4.6411	5.3451	4.6359
C5	3.7674	4.2596	3.7591	2.4992		1.3834	2.4345	2.8191	2.4683	1.4277	4.6359	5.3451	4.6411	2.7230	1.0871	2.1452	3.4106	3.9062
C6	4.2596	5.0914	4.8884	3.7591	1.3834		1.4235	2.4345	2.8322	2.4442	4.8907	6.1529	5.8573	4.1001	2.1492	1.0855	2.1745	3.4245
C7	3.7591	4.8884	5.0914	4.2596	2.4345	1.4235		1.3834	2.4442	2.8322	4.1001	5.8573	6.1529	4.8907	3.4245	2.1745	1.0855	2.1492
C8	2.4992	3.7591	4.2596	3.7674	2.8191	2.4345	1.3834		1.4277	2.4683	2.7230	4.6411	5.3451	4.6359	3.9062	3.4106	2.1452	1.0871
C9	1.4277	2.4442	2.8322	2.4683	2.4683	2.8322	2.4442	1.4277		1.4382	2.1713	3.4295	3.9177	3.4490	3.4490	3.9177	3.4295	2.1713
C10	2.4683	2.8322	2.4442	1.4277	1.4277	2.4442	2.8322	2.4683	1.4382		3.4490	3.9177	3.4295	2.1713	2.1713	3.4295	3.9177	3.4490
H11	1.0871	2.1492	3.4245	3.9062	4.6359	4.8907	4.1001	2.7230	2.1713	3.4490		2.4796	4.3128	4.9932	5.5814	5.9585	4.8011	2.4940
H12	2.1452	1.0855	2.1745	3.4106	5.3451	6.1529	5.8573	4.6411	3.4295	3.9177	2.4796		2.4938	4.3128	5.9585	7.2216	6.7773	4.8011
H13	3.4106	2.1745	1.0855	2.1452	4.6411	5.8573	6.1529	5.3451	3.9177	3.4295	4.3128	2.4938		2.4796	4.8011	6.7773	7.2216	5.9585
H14	3.9062	3.4245	2.1492	1.0871	2.7230	4.1001	4.8907	4.6359	3.4490	2.1713	4.9932	4.3128	2.4796		2.4940	4.8011	5.9585	5.5814
H15	4.6359	4.8907	4.1001	2.7230	1.0871	2.1492	3.4245	3.9062	3.4490	2.1713	5.5814	5.9585	4.8011	2.4940		2.4796	4.3128	4.9932
H16	5.3451	6.1529	5.8573	4.6411	2.1452	1.0855	2.1745	3.4106	3.9177	3.4295	5.9585	7.2216	6.7773	4.8011	2.4796		2.4938	4.3128
H17	4.6411	5.8573	6.1529	5.3451	3.4106	2.1745	1.0855	2.1452	3.4295	3.9177	4.8011	6.7773	7.2216	5.9585	4.3128	2.4938		2.4796
H18	2.7230	4.1001	4.8907	4.6359	3.9062	3.4245	2.1492	1.0871	2.1713	3.4490	2.4940	4.8011	5.9585	5.5814	4.9932	4.3128	2.4796

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.290	C1	C2	H12	120.174
C1	C9	C8	122.155	C1	C9	C10	118.922
C2	C1	C9	120.787	C2	C1	H11	120.428
C2	C3	C4	120.290	C2	C3	H13	119.536
C3	C2	H12	119.536	C3	C4	C10	120.787
C3	C4	H14	120.428	C4	C3	H13	120.174
C4	C10	C5	122.155	C4	C10	C9	118.922
C5	C6	C7	120.290	C5	C6	H16	120.174
C5	C10	C9	118.922	C6	C5	C10	120.787
C6	C5	H15	120.428	C6	C7	C8	120.290
C6	C7	H17	119.536	C7	C6	H16	119.536
C7	C8	C9	120.787	C7	C8	H18	120.428
C8	C7	H17	120.174	C8	C9	C10	118.922
C9	C1	H11	118.784	C9	C8	H18	118.784
C10	C4	H14	118.784	C10	C5	H15	118.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)