CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-384.715294
Energy at 298.15K	-384.723200
HF Energy	-383.368057
Nuclear repulsion energy	457.746842

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3277	3072	0.00
2	A_g	3249	3046	0.00
3	A_g	1686	1581	0.00
4	A_g	1537	1441	0.00
5	A_g	1457	1366	0.00
6	A_g	1218	1142	0.00
7	A_g	1072	1005	0.00
8	A_g	794	744	0.00
9	A_g	525	492	0.00
10	A_u	913	856	0.00
11	A_u	836	784	0.00
12	A_u	517	485	0.00
13	A_u	185	173	0.00
14	B_1g	927	869	0.00
15	B_1g	728	683	0.00
16	B_1g	375	352	0.00
17	B_1u	3263	3060	60.44
18	B_1u	3244	3042	8.71
19	B_1u	1706	1600	3.91
20	B_1u	1455	1365	4.23
21	B_1u	1318	1235	7.31
22	B_1u	1178	1104	1.51
23	B_1u	817	766	0.15
24	B_1u	365	343	0.87
25	B_2g	939	880	0.00
26	B_2g	846	793	0.00
27	B_2g	449	421	0.00
28	B_2g	344	322	0.00
29	B_2u	3275	3071	51.97
30	B_2u	3246	3043	0.55
31	B_2u	1601	1501	6.35
32	B_2u	1424	1336	1.10
33	B_2u	1253	1175	0.63
34	B_2u	1178	1105	1.59
35	B_2u	1051	985	2.47
36	B_2u	635	596	3.94
37	B_3g	3262	3059	0.00
38	B_3g	3242	3040	0.00
39	B_3g	1747	1638	0.00
40	B_3g	1536	1441	0.00
41	B_3g	1295	1215	0.00
42	B_3g	1206	1130	0.00
43	B_3g	954	895	0.00
44	B_3g	522	489	0.00
45	B_3u	931	873	0.10
46	B_3u	784	735	105.63
47	B_3u	463	434	10.67
48	B_3u	169	158	1.67

Unscaled Zero Point Vibrational Energy (zpe) 32496.7 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 30468.9 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 CCD/6-31G**

A	B	C
0.10425	0.04110	0.02948

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

Geometric Data calculated at CCD/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.245	1.401
C2	2.431	0.710
C3	2.431	-0.710
C4	1.245	-1.401
C5	-1.245	-1.401
C6	-2.431	-0.710
C7	-2.431	0.710
C8	-1.245	1.401
C9	0.000	0.710
C10	0.000	-0.710
H11	1.241	2.485
H12	3.372	1.244
H13	3.372	-1.244
H14	1.241	-2.485
H15	-1.241	-2.485
H16	-3.372	-1.244
H17	-3.372	1.244
H18	-1.241	2.485

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3722	2.4215	2.8027	3.7497	4.2396	3.7407	2.4910	1.4245	2.4513	1.0834	2.1325	3.3943	3.8861	4.6135	5.3218	4.6203	2.7123
C2	1.3722		1.4203	2.4215	4.2396	5.0649	4.8617	3.7407	2.4308	2.8153	2.1366	1.0822	2.1692	3.4093	4.8672	6.1232	5.8275	4.0782
C3	2.4215	1.4203		1.3722	3.7407	4.8617	5.0649	4.2396	2.8153	2.4308	3.4093	2.1692	1.0822	2.1366	4.0782	5.8275	6.1232	4.8672
C4	2.8027	2.4215	1.3722		2.4910	3.7407	4.2396	3.7497	2.4513	1.4245	3.8861	3.3943	2.1325	1.0834	2.7123	4.6203	5.3218	4.6135
C5	3.7497	4.2396	3.7407	2.4910		1.3722	2.4215	2.8027	2.4513	1.4245	4.6135	5.3218	4.6203	2.7123	1.0834	2.1325	3.3943	3.8861
C6	4.2396	5.0649	4.8617	3.7407	1.3722		1.4203	2.4215	2.8153	2.4308	4.8672	6.1232	5.8275	4.0782	2.1366	1.0822	2.1692	3.4093
C7	3.7407	4.8617	5.0649	4.2396	2.4215	1.4203		1.3722	2.4308	2.8153	4.0782	5.8275	6.1232	4.8672	3.4093	2.1692	1.0822	2.1366
C8	2.4910	3.7407	4.2396	3.7497	2.8027	2.4215	1.3722		1.4245	2.4513	2.7123	4.6203	5.3218	4.6135	3.8861	3.3943	2.1325	1.0834
C9	1.4245	2.4308	2.8153	2.4513	2.4513	2.8153	2.4308	1.4245		1.4199	2.1657	3.4142	3.8974	3.4273	3.4273	3.8974	3.4142	2.1657
C10	2.4513	2.8153	2.4308	1.4245	1.4245	2.4308	2.8153	2.4513	1.4199		3.4273	3.8974	3.4142	2.1657	2.1657	3.4142	3.8974	3.4273
H11	1.0834	2.1366	3.4093	3.8861	4.6135	4.8672	4.0782	2.7123	2.1657	3.4273		2.4660	4.2950	4.9696	5.5549	5.9318	4.7771	2.4820
H12	2.1325	1.0822	2.1692	3.3943	5.3218	6.1232	5.8275	4.6203	3.4142	3.8974	2.4660		2.4883	4.2950	5.9318	7.1887	6.7443	4.7771
H13	3.3943	2.1692	1.0822	2.1325	4.6203	5.8275	6.1232	5.3218	3.8974	3.4142	4.2950	2.4883		2.4660	4.7771	6.7443	7.1887	5.9318
H14	3.8861	3.4093	2.1366	1.0834	2.7123	4.0782	4.8672	4.6135	3.4273	2.1657	4.9696	4.2950	2.4660		2.4820	4.7771	5.9318	5.5549
H15	4.6135	4.8672	4.0782	2.7123	1.0834	2.1366	3.4093	3.8861	3.4273	2.1657	5.5549	5.9318	4.7771	2.4820		2.4660	4.2950	4.9696
H16	5.3218	6.1232	5.8275	4.6203	2.1325	1.0822	2.1692	3.3943	3.8974	3.4142	5.9318	7.1887	6.7443	4.7771	2.4660		2.4883	4.2950
H17	4.6203	5.8275	6.1232	5.3218	3.3943	2.1692	1.0822	2.1325	3.4142	3.8974	4.7771	6.7443	7.1887	5.9318	4.2950	2.4883		2.4660
H18	2.7123	4.0782	4.8672	4.6135	3.8861	3.4093	2.1366	1.0834	2.1657	3.4273	2.4820	4.7771	5.9318	5.5549	4.9696	4.2950	2.4660

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.247	C1	C2	H12	120.187
C1	C9	C8	121.929	C1	C9	C10	119.036
C2	C1	C9	120.717	C2	C1	H11	120.484
C2	C3	C4	120.247	C2	C3	H13	119.566
C3	C2	H12	119.566	C3	C4	C10	120.717
C3	C4	H14	120.484	C4	C3	H13	120.187
C4	C10	C5	121.929	C4	C10	C9	119.036
C5	C6	C7	120.247	C5	C6	H16	120.187
C5	C10	C9	119.036	C6	C5	C10	120.717
C6	C5	H15	120.484	C6	C7	C8	120.247
C6	C7	H17	119.566	C7	C6	H16	119.566
C7	C8	C9	120.717	C7	C8	H18	120.484
C8	C7	H17	120.187	C8	C9	C10	119.036
C9	C1	H11	118.799	C9	C8	H18	118.799
C10	C4	H14	118.799	C10	C5	H15	118.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)