CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-384.733000
Energy at 298.15K	-384.741227
HF Energy	-383.380588
Nuclear repulsion energy	454.177945

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3097	0.00
2	A_g	3201	3071	0.00
3	A_g	1656	1589	0.00
4	A_g	1497	1436	0.00
5	A_g	1440	1381	0.00
6	A_g	1179	1131	0.00
7	A_g	1050	1007	0.00
8	A_g	781	749	0.00
9	A_g	515	494	0.00
10	A_u	959	920	0.00
11	A_u	848	814	0.00
12	A_u	580	556	0.00
13	A_u	185	178	0.00
14	B_1g	952	913	0.00
15	B_1g	731	702	0.00
16	B_1g	384	368	0.00
17	B_1u	3215	3084	55.22
18	B_1u	3194	3064	3.89
19	B_1u	1671	1604	3.92
20	B_1u	1415	1358	4.35
21	B_1u	1283	1231	6.42
22	B_1u	1147	1100	3.15
23	B_1u	800	768	0.35
24	B_1u	359	345	1.04
25	B_2g	971	932	0.00
26	B_2g	865	829	0.00
27	B_2g	632	606	0.00
28	B_2g	461	442	0.00
29	B_2u	3227	3096	41.83
30	B_2u	3198	3068	0.93
31	B_2u	1567	1504	6.77
32	B_2u	1393	1337	1.13
33	B_2u	1224	1174	0.83
34	B_2u	1147	1101	1.51
35	B_2u	1031	989	3.60
36	B_2u	622	597	3.79
37	B_3g	3213	3083	0.00
38	B_3g	3193	3063	0.00
39	B_3g	1717	1647	0.00
40	B_3g	1499	1438	0.00
41	B_3g	1263	1212	0.00
42	B_3g	1172	1124	0.00
43	B_3g	939	901	0.00
44	B_3g	513	492	0.00
45	B_3u	962	923	1.00
46	B_3u	796	764	93.50
47	B_3u	476	456	17.01
48	B_3u	170	163	2.15

Unscaled Zero Point Vibrational Energy (zpe) 32259.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 30949.3 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 QCISD/cc-pVDZ

A	B	C
0.10268	0.04049	0.02904

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.254	1.411
C2	2.449	0.715
C3	2.449	-0.715
C4	1.254	-1.411
C5	-1.254	-1.411
C6	-2.449	-0.715
C7	-2.449	0.715
C8	-1.254	1.411
C9	0.000	0.715
C10	0.000	-0.715
H11	1.249	2.508
H12	3.402	1.257
H13	3.402	-1.257
H14	1.249	-2.508
H15	-1.249	-2.508
H16	-3.402	-1.257
H17	-3.402	1.257
H18	-1.249	2.508

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3833	2.4398	2.8229	3.7759	4.2705	3.7680	2.5078	1.4344	2.4683	1.0968	2.1537	3.4257	3.9196	4.6504	5.3664	4.6584	2.7323
C2	1.3833		1.4309	2.4398	4.2705	5.1033	4.8986	3.7680	2.4493	2.8363	2.1576	1.0959	2.1905	3.4399	4.9058	6.1748	5.8763	4.1096
C3	2.4398	1.4309		1.3833	3.7680	4.8986	5.1033	4.2705	2.8363	2.4493	3.4399	2.1905	1.0959	2.1576	4.1096	5.8763	6.1748	4.9058
C4	2.8229	2.4398	1.3833		2.5078	3.7680	4.2705	3.7759	2.4683	1.4344	3.9196	3.4257	2.1537	1.0968	2.7323	4.6584	5.3664	4.6504
C5	3.7759	4.2705	3.7680	2.5078		1.3833	2.4398	2.8229	2.4683	1.4344	4.6504	5.3664	4.6584	2.7323	1.0968	2.1537	3.4257	3.9196
C6	4.2705	5.1033	4.8986	3.7680	1.3833		1.4309	2.4398	2.8363	2.4493	4.9058	6.1748	5.8763	4.1096	2.1576	1.0959	2.1905	3.4399
C7	3.7680	4.8986	5.1033	4.2705	2.4398	1.4309		1.3833	2.4493	2.8363	4.1096	5.8763	6.1748	4.9058	3.4399	2.1905	1.0959	2.1576
C8	2.5078	3.7680	4.2705	3.7759	2.8229	2.4398	1.3833		1.4344	2.4683	2.7323	4.6584	5.3664	4.6504	3.9196	3.4257	2.1537	1.0968
C9	1.4344	2.4493	2.8363	2.4683	2.4683	2.8363	2.4493	1.4344		1.4294	2.1853	3.4450	3.9321	3.4563	3.4563	3.9321	3.4450	2.1853
C10	2.4683	2.8363	2.4493	1.4344	1.4344	2.4493	2.8363	2.4683	1.4294		3.4563	3.9321	3.4450	2.1853	2.1853	3.4450	3.9321	3.4563
H11	1.0968	2.1576	3.4399	3.9196	4.6504	4.9058	4.1096	2.7323	2.1853	3.4563		2.4904	4.3375	5.0164	5.6036	5.9838	4.8160	2.4974
H12	2.1537	1.0959	2.1905	3.4257	5.3664	6.1748	5.8763	4.6584	3.4450	3.9321	2.4904		2.5141	4.3375	5.9838	7.2536	6.8040	4.8160
H13	3.4257	2.1905	1.0959	2.1537	4.6584	5.8763	6.1748	5.3664	3.9321	3.4450	4.3375	2.5141		2.4904	4.8160	6.8040	7.2536	5.9838
H14	3.9196	3.4399	2.1576	1.0968	2.7323	4.1096	4.9058	4.6504	3.4563	2.1853	5.0164	4.3375	2.4904		2.4974	4.8160	5.9838	5.6036
H15	4.6504	4.9058	4.1096	2.7323	1.0968	2.1576	3.4399	3.9196	3.4563	2.1853	5.6036	5.9838	4.8160	2.4974		2.4904	4.3375	5.0164
H16	5.3664	6.1748	5.8763	4.6584	2.1537	1.0959	2.1905	3.4257	3.9321	3.4450	5.9838	7.2536	6.8040	4.8160	2.4904		2.5141	4.3375
H17	4.6584	5.8763	6.1748	5.3664	3.4257	2.1905	1.0959	2.1537	3.4450	3.9321	4.8160	6.8040	7.2536	5.9838	4.3375	2.5141		2.4904
H18	2.7323	4.1096	4.9058	4.6504	3.9196	3.4399	2.1576	1.0968	2.1853	3.4563	2.4974	4.8160	5.9838	5.6036	5.0164	4.3375	2.4904

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.209	C1	C2	H12	120.173
C1	C9	C8	121.884	C1	C9	C10	119.058
C2	C1	C9	120.733	C2	C1	H11	120.480
C2	C3	C4	120.209	C2	C3	H13	119.618
C3	C2	H12	119.618	C3	C4	C10	120.733
C3	C4	H14	120.480	C4	C3	H13	120.173
C4	C10	C5	121.884	C4	C10	C9	119.058
C5	C6	C7	120.209	C5	C6	H16	120.173
C5	C10	C9	119.058	C6	C5	C10	120.733
C6	C5	H15	120.480	C6	C7	C8	120.209
C6	C7	H17	119.618	C7	C6	H16	119.618
C7	C8	C9	120.733	C7	C8	H18	120.480
C8	C7	H17	120.173	C8	C9	C10	119.058
C9	C1	H11	118.786	C9	C8	H18	118.786
C10	C4	H14	118.786	C10	C5	H15	118.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)