CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-382.139776
Energy at 298.15K	-382.147922
HF Energy	-381.208279
Nuclear repulsion energy	453.710477

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3046	0.00
2	A_g	3134	3012	0.00
3	A_g	1589	1528	0.00
4	A_g	1507	1449	0.00
5	A_g	1348	1295	0.00
6	A_g	1230	1182	0.00
7	A_g	1022	982	0.00
8	A_g	768	738	0.00
9	A_g	522	502	0.00
10	A_u	924	888	0.00
11	A_u	822	790	0.00
12	A_u	601	577	0.00
13	A_u	184	177	0.00
14	B_1g	923	887	0.00
15	B_1g	712	684	0.00
16	B_1g	381	366	0.00
17	B_1u	3152	3029	43.36
18	B_1u	3129	3008	10.78
19	B_1u	1626	1562	7.70
20	B_1u	1445	1388	2.87
21	B_1u	1307	1256	7.74
22	B_1u	1169	1124	1.76
23	B_1u	817	785	0.20
24	B_1u	370	356	0.80
25	B_2g	937	900	0.00
26	B_2g	835	802	0.00
27	B_2g	634	609	0.00
28	B_2g	453	435	0.00
29	B_2u	3168	3045	42.17
30	B_2u	3130	3009	0.22
31	B_2u	1528	1468	9.23
32	B_2u	1362	1309	2.03
33	B_2u	1240	1192	0.01
34	B_2u	1130	1086	2.31
35	B_2u	991	953	1.71
36	B_2u	649	623	3.35
37	B_3g	3151	3029	0.00
38	B_3g	3128	3006	0.00
39	B_3g	1647	1583	0.00
40	B_3g	1496	1438	0.00
41	B_3g	1292	1242	0.00
42	B_3g	1197	1150	0.00
43	B_3g	969	931	0.00
44	B_3g	532	511	0.00
45	B_3u	928	892	0.34
46	B_3u	774	744	134.82
47	B_3u	466	448	19.99
48	B_3u	164	158	2.72

Unscaled Zero Point Vibrational Energy (zpe) 31824.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 30586.0 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/3-21G*

A	B	C
0.10239	0.04037	0.02896

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

Geometric Data calculated at QCISD/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.258	1.414
C2	2.452	0.718
C3	2.452	-0.718
C4	1.258	-1.414
C5	-1.258	-1.414
C6	-2.452	-0.718
C7	-2.452	0.718
C8	-1.258	1.414
C9	0.000	0.715
C10	0.000	-0.715
H11	1.251	2.506
H12	3.402	1.253
H13	3.402	-1.253
H14	1.251	-2.506
H15	-1.251	-2.506
H16	-3.402	-1.253
H17	-3.402	1.253
H18	-1.251	2.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3824	2.4435	2.8283	3.7855	4.2790	3.7750	2.5160	1.4391	2.4733	1.0919	2.1497	3.4217	3.9201	4.6544	5.3689	4.6625	2.7364
C2	1.3824		1.4353	2.4435	4.2790	5.1100	4.9043	3.7750	2.4522	2.8401	2.1542	1.0900	2.1873	3.4401	4.9098	6.1766	5.8783	4.1124
C3	2.4435	1.4353		1.3824	3.7750	4.9043	5.1100	4.2790	2.8401	2.4522	3.4401	2.1873	1.0900	2.1542	4.1124	5.8783	6.1766	4.9098
C4	2.8283	2.4435	1.3824		2.5160	3.7750	4.2790	3.7855	2.4733	1.4391	3.9201	3.4217	2.1497	1.0919	2.7364	4.6625	5.3689	4.6544
C5	3.7855	4.2790	3.7750	2.5160		1.3824	2.4435	2.8283	2.4733	1.4391	4.6544	5.3689	4.6625	2.7364	1.0919	2.1497	3.4217	3.9201
C6	4.2790	5.1100	4.9043	3.7750	1.3824		1.4353	2.4435	2.8401	2.4522	4.9098	6.1766	5.8783	4.1124	2.1542	1.0900	2.1873	3.4401
C7	3.7750	4.9043	5.1100	4.2790	2.4435	1.4353		1.3824	2.4522	2.8401	4.1124	5.8783	6.1766	4.9098	3.4401	2.1873	1.0900	2.1542
C8	2.5160	3.7750	4.2790	3.7855	2.8283	2.4435	1.3824		1.4391	2.4733	2.7364	4.6625	5.3689	4.6544	3.9201	3.4217	2.1497	1.0919
C9	1.4391	2.4522	2.8401	2.4733	2.4733	2.8401	2.4522	1.4391		1.4306	2.1845	3.4439	3.9300	3.4557	3.4557	3.9300	3.4439	2.1845
C10	2.4733	2.8401	2.4522	1.4391	1.4391	2.4522	2.8401	2.4733	1.4306		3.4557	3.9300	3.4439	2.1845	2.1845	3.4439	3.9300	3.4557
H11	1.0919	2.1542	3.4401	3.9201	4.6544	4.9098	4.1124	2.7364	2.1845	3.4557		2.4891	4.3305	5.0120	5.6019	5.9814	4.8186	2.5022
H12	2.1497	1.0900	2.1873	3.4217	5.3689	6.1766	5.8783	4.6625	3.4439	3.9300	2.4891		2.5055	4.3305	5.9814	7.2501	6.8034	4.8186
H13	3.4217	2.1873	1.0900	2.1497	4.6625	5.8783	6.1766	5.3689	3.9300	3.4439	4.3305	2.5055		2.4891	4.8186	6.8034	7.2501	5.9814
H14	3.9201	3.4401	2.1542	1.0919	2.7364	4.1124	4.9098	4.6544	3.4557	2.1845	5.0120	4.3305	2.4891		2.5022	4.8186	5.9814	5.6019
H15	4.6544	4.9098	4.1124	2.7364	1.0919	2.1542	3.4401	3.9201	3.4557	2.1845	5.6019	5.9814	4.8186	2.5022		2.4891	4.3305	5.0120
H16	5.3689	6.1766	5.8783	4.6625	2.1497	1.0900	2.1873	3.4217	3.9300	3.4439	5.9814	7.2501	6.8034	4.8186	2.4891		2.5055	4.3305
H17	4.6625	5.8783	6.1766	5.3689	3.4217	2.1873	1.0900	2.1497	3.4439	3.9300	4.8186	6.8034	7.2501	5.9814	4.3305	2.5055		2.4891
H18	2.7364	4.1124	4.9098	4.6544	3.9201	3.4401	2.1542	1.0919	2.1845	3.4557	2.5022	4.8186	5.9814	5.6019	5.0120	4.3305	2.4891

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.254	C1	C2	H12	120.342
C1	C9	C8	121.894	C1	C9	C10	119.053
C2	C1	C9	120.693	C2	C1	H11	120.618
C2	C3	C4	120.254	C2	C3	H13	119.404
C3	C2	H12	119.404	C3	C4	C10	120.693
C3	C4	H14	120.618	C4	C3	H13	120.342
C4	C10	C5	121.894	C4	C10	C9	119.053
C5	C6	C7	120.254	C5	C6	H16	120.342
C5	C10	C9	119.053	C6	C5	C10	120.693
C6	C5	H15	120.618	C6	C7	C8	120.254
C6	C7	H17	119.404	C7	C6	H16	119.404
C7	C8	C9	120.693	C7	C8	H18	120.618
C8	C7	H17	120.342	C8	C9	C10	119.053
C9	C1	H11	118.689	C9	C8	H18	118.689
C10	C4	H14	118.689	C10	C5	H15	118.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)