CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-385.514821
Energy at 298.15K	-385.522806
HF Energy	-385.059971
Nuclear repulsion energy	457.166466

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3079	0.00
2	A_g	3211	3054	0.00
3	A_g	1630	1550	0.00
4	A_g	1505	1432	0.00
5	A_g	1432	1362	0.00
6	A_g	1196	1137	0.00
7	A_g	1056	1004	0.00
8	A_g	776	738	0.00
9	A_g	521	495	0.00
10	A_u	946	900	0.00
11	A_u	837	796	0.00
12	A_u	529	503	0.00
13	A_u	175	166	0.00
14	B_1g	937	891	0.00
15	B_1g	723	688	0.00
16	B_1g	377	358	0.00
17	B_1u	3225	3067	53.93
18	B_1u	3207	3050	10.16
19	B_1u	1651	1570	2.66
20	B_1u	1430	1360	3.87
21	B_1u	1298	1234	8.03
22	B_1u	1157	1100	4.84
23	B_1u	809	770	0.17
24	B_1u	363	345	1.51
25	B_2g	959	912	0.00
26	B_2g	857	815	0.00
27	B_2g	525	499	0.00
28	B_2g	371	353	0.00
29	B_2u	3237	3079	44.63
30	B_2u	3209	3051	0.36
31	B_2u	1566	1489	7.02
32	B_2u	1425	1355	0.54
33	B_2u	1248	1187	1.06
34	B_2u	1186	1128	0.73
35	B_2u	1044	992	8.23
36	B_2u	633	602	3.36
37	B_3g	3224	3066	0.00
38	B_3g	3205	3048	0.00
39	B_3g	1690	1607	0.00
40	B_3g	1503	1429	0.00
41	B_3g	1278	1215	0.00
42	B_3g	1180	1122	0.00
43	B_3g	949	903	0.00
44	B_3g	517	492	0.00
45	B_3u	950	903	1.95
46	B_3u	789	750	140.04
47	B_3u	464	441	20.16
48	B_3u	167	159	3.17

Unscaled Zero Point Vibrational Energy (zpe) 32201.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 30623.6 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/6-31+G**

A	B	C
0.10395	0.04102	0.02941

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.404
C2	2.437	0.711
C3	2.437	-0.711
C4	1.247	-1.404
C5	-1.247	-1.404
C6	-2.437	-0.711
C7	-2.437	0.711
C8	-1.247	1.404
C9	0.000	0.714
C10	0.000	-0.714
H11	1.241	2.490
H12	3.381	1.244
H13	3.381	-1.244
H14	1.241	-2.490
H15	-1.241	-2.490
H16	-3.381	-1.244
H17	-3.381	1.244
H18	-1.241	2.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3772	2.4271	2.8089	3.7565	4.2482	3.7488	2.4943	1.4256	2.4582	1.0854	2.1397	3.4013	3.8943	4.6214	5.3324	4.6308	2.7148
C2	1.3772		1.4219	2.4271	4.2482	5.0771	4.8739	3.7488	2.4370	2.8229	2.1434	1.0842	2.1712	3.4168	4.8759	6.1376	5.8422	4.0858
C3	2.4271	1.4219		1.3772	3.7488	4.8739	5.0771	4.2482	2.8229	2.4370	3.4168	2.1712	1.0842	2.1434	4.0858	5.8422	6.1376	4.8759
C4	2.8089	2.4271	1.3772		2.4943	3.7488	4.2482	3.7565	2.4582	1.4256	3.8943	3.4013	2.1397	1.0854	2.7148	4.6308	5.3324	4.6214
C5	3.7565	4.2482	3.7488	2.4943		1.3772	2.4271	2.8089	2.4582	1.4256	4.6214	5.3324	4.6308	2.7148	1.0854	2.1397	3.4013	3.8943
C6	4.2482	5.0771	4.8739	3.7488	1.3772		1.4219	2.4271	2.8229	2.4370	4.8759	6.1376	5.8422	4.0858	2.1434	1.0842	2.1712	3.4168
C7	3.7488	4.8739	5.0771	4.2482	2.4271	1.4219		1.3772	2.4370	2.8229	4.0858	5.8422	6.1376	4.8759	3.4168	2.1712	1.0842	2.1434
C8	2.4943	3.7488	4.2482	3.7565	2.8089	2.4271	1.3772		1.4256	2.4582	2.7148	4.6308	5.3324	4.6214	3.8943	3.4013	2.1397	1.0854
C9	1.4256	2.4370	2.8229	2.4582	2.4582	2.8229	2.4370	1.4256		1.4278	2.1667	3.4222	3.9070	3.4358	3.4358	3.9070	3.4222	2.1667
C10	2.4582	2.8229	2.4370	1.4256	1.4256	2.4370	2.8229	2.4582	1.4278		3.4358	3.9070	3.4222	2.1667	2.1667	3.4222	3.9070	3.4358
H11	1.0854	2.1434	3.4168	3.8943	4.6214	4.8759	4.0858	2.7148	2.1667	3.4358		2.4757	4.3037	4.9796	5.5641	5.9421	4.7870	2.4826
H12	2.1397	1.0842	2.1712	3.4013	5.3324	6.1376	5.8422	4.6308	3.4222	3.9070	2.4757		2.4887	4.3037	5.9421	7.2052	6.7617	4.7870
H13	3.4013	2.1712	1.0842	2.1397	4.6308	5.8422	6.1376	5.3324	3.9070	3.4222	4.3037	2.4887		2.4757	4.7870	6.7617	7.2052	5.9421
H14	3.8943	3.4168	2.1434	1.0854	2.7148	4.0858	4.8759	4.6214	3.4358	2.1667	4.9796	4.3037	2.4757		2.4826	4.7870	5.9421	5.5641
H15	4.6214	4.8759	4.0858	2.7148	1.0854	2.1434	3.4168	3.8943	3.4358	2.1667	5.5641	5.9421	4.7870	2.4826		2.4757	4.3037	4.9796
H16	5.3324	6.1376	5.8422	4.6308	2.1397	1.0842	2.1712	3.4013	3.9070	3.4222	5.9421	7.2052	6.7617	4.7870	2.4757		2.4887	4.3037
H17	4.6308	5.8422	6.1376	5.3324	3.4013	2.1712	1.0842	2.1397	3.4222	3.9070	4.7870	6.7617	7.2052	5.9421	4.3037	2.4887		2.4757
H18	2.7148	4.0858	4.8759	4.6214	3.8943	3.4168	2.1434	1.0854	2.1667	3.4358	2.4826	4.7870	5.9421	5.5641	4.9796	4.3037	2.4757

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.236	C1	C2	H12	120.292
C1	C9	C8	122.051	C1	C9	C10	118.975
C2	C1	C9	120.789	C2	C1	H11	120.545
C2	C3	C4	120.236	C2	C3	H13	119.471
C3	C2	H12	119.471	C3	C4	C10	120.789
C3	C4	H14	120.545	C4	C3	H13	120.292
C4	C10	C5	122.051	C4	C10	C9	118.975
C5	C6	C7	120.236	C5	C6	H16	120.292
C5	C10	C9	118.975	C6	C5	C10	120.789
C6	C5	H15	120.545	C6	C7	C8	120.236
C6	C7	H17	119.471	C7	C6	H16	119.471
C7	C8	C9	120.789	C7	C8	H18	120.545
C8	C7	H17	120.292	C8	C9	C10	118.975
C9	C1	H11	118.666	C9	C8	H18	118.666
C10	C4	H14	118.666	C10	C5	H15	118.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)