CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-60.250710
Energy at 298.15K
HF Energy	-59.395884
Nuclear repulsion energy	221.040898

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 MP2/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3072	0.00
2	A_g	3108	3033	0.00
3	A_g	1570	1532	0.00
4	A_g	1468	1433	0.00
5	A_g	1402	1368	0.00
6	A_g	1189	1160	0.00
7	A_g	1017	992	0.00
8	A_g	739	722	0.00
9	A_g	508	495	0.00
10	A_u	685	669	0.00
11	A_u	611	597	0.00
12	A_u	160	157	0.00
13	A_u	937i	915i	0.00
14	B_1g	680	663	0.00
15	B_1g	549	536	0.00
16	B_1g	220	214	0.00
17	B_1u	3128	3053	86.02
18	B_1u	3104	3029	33.09
19	B_1u	1581	1543	2.77
20	B_1u	1399	1366	4.67
21	B_1u	1280	1249	10.64
22	B_1u	1133	1106	2.60
23	B_1u	789	771	0.10
24	B_1u	355	346	1.06
25	B_2g	725	708	0.00
26	B_2g	585	571	0.00
27	B_2g	297i	290i	0.00
28	B_2g	1758i	1716i	0.00
29	B_2u	3146	3070	91.87
30	B_2u	3105	3031	0.57
31	B_2u	1515	1479	7.65
32	B_2u	1398	1364	0.35
33	B_2u	1223	1194	2.40
34	B_2u	1183	1155	1.44
35	B_2u	998	974	6.32
36	B_2u	618	603	3.25
37	B_3g	3128	3053	0.00
38	B_3g	3102	3027	0.00
39	B_3g	1636	1596	0.00
40	B_3g	1456	1421	0.00
41	B_3g	1247	1217	0.00
42	B_3g	1159	1131	0.00
43	B_3g	918	896	0.00
44	B_3g	501	489	0.00
45	B_3u	712	695	79.32
46	B_3u	557	543	103.35
47	B_3u	155	152	2.11
48	B_3u	380i	371i	9.87

Unscaled Zero Point Vibrational Energy (zpe) 27757.7 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 27091.5 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 MP2/CEP-121G

A	B	C
0.09962	0.03940	0.02824

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

Geometric Data calculated at MP2/CEP-121G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.268	1.435
C2	2.486	0.725
C3	2.486	-0.725
C4	1.268	-1.435
C5	-1.268	-1.435
C6	-2.486	-0.725
C7	-2.486	0.725
C8	-1.268	1.435
C9	0.000	0.730
C10	0.000	-0.730
H11	1.266	2.532
H12	3.436	1.267
H13	3.436	-1.267
H14	1.266	-2.532
H15	-1.266	-2.532
H16	-3.436	-1.267
H17	-3.436	1.267
H18	-1.266	2.532

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4095	2.4795	2.8707	3.8308	4.3310	3.8205	2.5365	1.4512	2.5095	1.0964	2.1742	3.4645	3.9671	4.7075	5.4253	4.7072	2.7612
C2	1.4095		1.4495	2.4795	4.3310	5.1781	4.9711	3.8205	2.4856	2.8800	2.1801	1.0943	2.2071	3.4774	4.9677	6.2476	5.9463	4.1640
C3	2.4795	1.4495		1.4095	3.8205	4.9711	5.1781	4.3310	2.8800	2.4856	3.4774	2.2071	1.0943	2.1801	4.1640	5.9463	6.2476	4.9677
C4	2.8707	2.4795	1.4095		2.5365	3.8205	4.3310	3.8308	2.5095	1.4512	3.9671	3.4645	2.1742	1.0964	2.7612	4.7072	5.4253	4.7075
C5	3.8308	4.3310	3.8205	2.5365		1.4095	2.4795	2.8707	2.5095	1.4512	4.7075	5.4253	4.7072	2.7612	1.0964	2.1742	3.4645	3.9671
C6	4.3310	5.1781	4.9711	3.8205	1.4095		1.4495	2.4795	2.8800	2.4856	4.9677	6.2476	5.9463	4.1640	2.1801	1.0943	2.2071	3.4774
C7	3.8205	4.9711	5.1781	4.3310	2.4795	1.4495		1.4095	2.4856	2.8800	4.1640	5.9463	6.2476	4.9677	3.4774	2.2071	1.0943	2.1801
C8	2.5365	3.8205	4.3310	3.8308	2.8707	2.4795	1.4095		1.4512	2.5095	2.7612	4.7072	5.4253	4.7075	3.9671	3.4645	2.1742	1.0964
C9	1.4512	2.4856	2.8800	2.5095	2.5095	2.8800	2.4856	1.4512		1.4602	2.2020	3.4777	3.9743	3.4989	3.4989	3.9743	3.4777	2.2020
C10	2.5095	2.8800	2.4856	1.4512	1.4512	2.4856	2.8800	2.5095	1.4602		3.4989	3.9743	3.4777	2.2020	2.2020	3.4777	3.9743	3.4989
H11	1.0964	2.1801	3.4774	3.9671	4.7075	4.9677	4.1640	2.7612	2.2020	3.4989		2.5116	4.3751	5.0636	5.6612	6.0448	4.8689	2.5318
H12	2.1742	1.0943	2.2071	3.4645	5.4253	6.2476	5.9463	4.7072	3.4777	3.9743	2.5116		2.5346	4.3751	6.0448	7.3244	6.8719	4.8689
H13	3.4645	2.2071	1.0943	2.1742	4.7072	5.9463	6.2476	5.4253	3.9743	3.4777	4.3751	2.5346		2.5116	4.8689	6.8719	7.3244	6.0448
H14	3.9671	3.4774	2.1801	1.0964	2.7612	4.1640	4.9677	4.7075	3.4989	2.2020	5.0636	4.3751	2.5116		2.5318	4.8689	6.0448	5.6612
H15	4.7075	4.9677	4.1640	2.7612	1.0964	2.1801	3.4774	3.9671	3.4989	2.2020	5.6612	6.0448	4.8689	2.5318		2.5116	4.3751	5.0636
H16	5.4253	6.2476	5.9463	4.7072	2.1742	1.0943	2.2071	3.4645	3.9743	3.4777	6.0448	7.3244	6.8719	4.8689	2.5116		2.5346	4.3751
H17	4.7072	5.9463	6.2476	5.4253	3.4645	2.2071	1.0943	2.1742	3.4777	3.9743	4.8689	6.8719	7.3244	6.0448	4.3751	2.5346		2.5116
H18	2.7612	4.1640	4.9677	4.7075	3.9671	3.4774	2.1801	1.0964	2.2020	3.4989	2.5318	4.8689	6.0448	5.6612	5.0636	4.3751	2.5116

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.274	C1	C2	H12	120.007
C1	C9	C8	121.844	C1	C9	C10	119.078
C2	C1	C9	120.648	C2	C1	H11	120.399
C2	C3	C4	120.274	C2	C3	H13	119.719
C3	C2	H12	119.719	C3	C4	C10	120.648
C3	C4	H14	120.399	C4	C3	H13	120.007
C4	C10	C5	121.844	C4	C10	C9	119.078
C5	C6	C7	120.274	C5	C6	H16	120.007
C5	C10	C9	119.078	C6	C5	C10	120.648
C6	C5	H15	120.399	C6	C7	C8	120.274
C6	C7	H17	119.719	C7	C6	H16	119.719
C7	C8	C9	120.648	C7	C8	H18	120.399
C8	C7	H17	120.007	C8	C9	C10	119.078
C9	C1	H11	118.954	C9	C8	H18	118.954
C10	C4	H14	118.954	C10	C5	H15	118.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)