CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2H	¹A_g
1	2	no

Conformer 1 (D2H)

Jump to S1C2

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-384.614655
Energy at 298.15K
HF Energy	-383.352138
Nuclear repulsion energy	457.294668

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3057	0.00
2	A_g	3211	3028	0.00
3	A_g	1646	1552	0.00
4	A_g	1519	1432	0.00
5	A_g	1471	1387	0.00
6	A_g	1214	1145	0.00
7	A_g	1071	1010	0.00
8	A_g	782	737	0.00
9	A_g	523	493	0.00
10	A_u	857	808	0.00
11	A_u	808	762	0.00
12	A_u	469	442	0.00
13	A_u	181	170	0.00
14	B_1g	869	820	0.00
15	B_1g	708	667	0.00
16	B_1g	368	347	0.00
17	B_1u	3228	3044	40.37
18	B_1u	3208	3025	13.85
19	B_1u	1661	1567	5.05
20	B_1u	1439	1357	7.16
21	B_1u	1312	1237	10.16
22	B_1u	1167	1101	1.78
23	B_1u	815	768	0.00
24	B_1u	362	341	0.99
25	B_2g	890	839	0.00
26	B_2g	818	771	0.00
27	B_2g	437	412	0.00
28	B_2g	171i	161i	0.00
29	B_2u	3241	3056	40.67
30	B_2u	3209	3026	0.00
31	B_2u	1585	1495	7.96
32	B_2u	1493	1408	1.75
33	B_2u	1275	1203	3.12
34	B_2u	1213	1144	0.59
35	B_2u	1059	999	4.13
36	B_2u	632	596	3.75
37	B_3g	3228	3044	0.00
38	B_3g	3206	3023	0.00
39	B_3g	1708	1611	0.00
40	B_3g	1514	1427	0.00
41	B_3g	1284	1210	0.00
42	B_3g	1194	1126	0.00
43	B_3g	944	890	0.00
44	B_3g	515	485	0.00
45	B_3u	871	821	0.61
46	B_3u	760	717	123.66
47	B_3u	446	420	9.66
48	B_3u	167	157	2.05

Unscaled Zero Point Vibrational Energy (zpe) 31822.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 30008.3 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 MP2/6-31G*

A	B	C
0.10394	0.04110	0.02945

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

Geometric Data calculated at MP2/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.404
C2	2.432	0.708
C3	2.432	-0.708
C4	1.242	-1.404
C5	-1.242	-1.404
C6	-2.432	-0.708
C7	-2.432	0.708
C8	-1.242	1.404
C9	0.000	0.716
C10	0.000	-0.716
H11	1.239	2.493
H12	3.377	1.246
H13	3.377	-1.246
H14	1.239	-2.493
H15	-1.239	-2.493
H16	-3.377	-1.246
H17	-3.377	1.246
H18	-1.239	2.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3790	2.4238	2.8071	3.7478	4.2371	3.7390	2.4832	1.4192	2.4565	1.0894	2.1416	3.4029	3.8964	4.6192	5.3247	4.6216	2.7095
C2	1.3790		1.4154	2.4238	4.2371	5.0660	4.8642	3.7390	2.4321	2.8183	2.1471	1.0876	2.1701	3.4156	4.8706	6.1291	5.8343	4.0824
C3	2.4238	1.4154		1.3790	3.7390	4.8642	5.0660	4.2371	2.8183	2.4321	3.4156	2.1701	1.0876	2.1471	4.0824	5.8343	6.1291	4.8706
C4	2.8071	2.4238	1.3790		2.4832	3.7390	4.2371	3.7478	2.4565	1.4192	3.8964	3.4029	2.1416	1.0894	2.7095	4.6216	5.3247	4.6192
C5	3.7478	4.2371	3.7390	2.4832		1.3790	2.4238	2.8071	2.4565	1.4192	4.6192	5.3247	4.6216	2.7095	1.0894	2.1416	3.4029	3.8964
C6	4.2371	5.0660	4.8642	3.7390	1.3790		1.4154	2.4238	2.8183	2.4321	4.8706	6.1291	5.8343	4.0824	2.1471	1.0876	2.1701	3.4156
C7	3.7390	4.8642	5.0660	4.2371	2.4238	1.4154		1.3790	2.4321	2.8183	4.0824	5.8343	6.1291	4.8706	3.4156	2.1701	1.0876	2.1471
C8	2.4832	3.7390	4.2371	3.7478	2.8071	2.4238	1.3790		1.4192	2.4565	2.7095	4.6216	5.3247	4.6192	3.8964	3.4029	2.1416	1.0894
C9	1.4192	2.4321	2.8183	2.4565	2.4565	2.8183	2.4321	1.4192		1.4323	2.1662	3.4186	3.9058	3.4400	3.4400	3.9058	3.4186	2.1662
C10	2.4565	2.8183	2.4321	1.4192	1.4192	2.4321	2.8183	2.4565	1.4323		3.4400	3.9058	3.4186	2.1662	2.1662	3.4186	3.9058	3.4400
H11	1.0894	2.1471	3.4156	3.8964	4.6192	4.8706	4.0824	2.7095	2.1662	3.4400		2.4752	4.3068	4.9858	5.5679	5.9406	4.7821	2.4785
H12	2.1416	1.0876	2.1701	3.4029	5.3247	6.1291	5.8343	4.6216	3.4186	3.9058	2.4752		2.4915	4.3068	5.9406	7.1995	6.7547	4.7821
H13	3.4029	2.1701	1.0876	2.1416	4.6216	5.8343	6.1291	5.3247	3.9058	3.4186	4.3068	2.4915		2.4752	4.7821	6.7547	7.1995	5.9406
H14	3.8964	3.4156	2.1471	1.0894	2.7095	4.0824	4.8706	4.6192	3.4400	2.1662	4.9858	4.3068	2.4752		2.4785	4.7821	5.9406	5.5679
H15	4.6192	4.8706	4.0824	2.7095	1.0894	2.1471	3.4156	3.8964	3.4400	2.1662	5.5679	5.9406	4.7821	2.4785		2.4752	4.3068	4.9858
H16	5.3247	6.1291	5.8343	4.6216	2.1416	1.0876	2.1701	3.4029	3.9058	3.4186	5.9406	7.1995	6.7547	4.7821	2.4752		2.4915	4.3068
H17	4.6216	5.8343	6.1291	5.3247	3.4029	2.1701	1.0876	2.1416	3.4186	3.9058	4.7821	6.7547	7.1995	5.9406	4.3068	2.4915		2.4752
H18	2.7095	4.0824	4.8706	4.6192	3.8964	3.4156	2.1471	1.0894	2.1662	3.4400	2.4785	4.7821	5.9406	5.5679	4.9858	4.3068	2.4752

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.305	C1	C2	H12	120.044
C1	C9	C8	122.060	C1	C9	C10	118.970
C2	C1	C9	120.725	C2	C1	H11	120.427
C2	C3	C4	120.305	C2	C3	H13	119.650
C3	C2	H12	119.650	C3	C4	C10	120.725
C3	C4	H14	120.427	C4	C3	H13	120.044
C4	C10	C5	122.060	C4	C10	C9	118.970
C5	C6	C7	120.305	C5	C6	H16	120.044
C5	C10	C9	118.970	C6	C5	C10	120.725
C6	C5	H15	120.427	C6	C7	C8	120.305
C6	C7	H17	119.650	C7	C6	H16	119.650
C7	C8	C9	120.725	C7	C8	H18	120.427
C8	C7	H17	120.044	C8	C9	C10	118.970
C9	C1	H11	118.848	C9	C8	H18	118.848
C10	C4	H14	118.848	C10	C5	H15	118.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-384.614655
Energy at 298.15K	-384.605868
HF Energy	-383.352139
Nuclear repulsion energy	457.319859

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3056	0.00
2	A_g	3212	3028	0.00
3	A_g	1646	1552	0.00
4	A_g	1520	1433	0.00
5	A_g	1471	1387	0.00
6	A_g	1214	1145	0.00
7	A_g	1071	1010	0.00
8	A_g	897	846	0.00
9	A_g	824	777	0.00
10	A_g	783	738	0.00
11	A_g	523	493	0.00
12	A_g	442	417	0.00
13	A_g	336	316	0.00
14	A_u	3240	3055	40.62
15	A_u	3209	3026	0.00
16	A_u	1586	1495	8.01
17	A_u	1494	1408	1.73
18	A_u	1276	1204	3.11
19	A_u	1213	1144	0.57
20	A_u	1059	999	4.11
21	A_u	867	818	0.24
22	A_u	813	767	0.10
23	A_u	632	596	3.73
24	A_u	497	468	0.14
25	A_u	181	171	0.00
26	B_g	3227	3043	0.00
27	B_g	3206	3023	0.00
28	B_g	1709	1612	0.00
29	B_g	1514	1428	0.00
30	B_g	1285	1212	0.00
31	B_g	1195	1127	0.00
32	B_g	946	892	0.00
33	B_g	876	826	0.00
34	B_g	711	670	0.00
35	B_g	515	486	0.00
36	B_g	370	349	0.00
37	B_u	3227	3043	41.89
38	B_u	3208	3025	12.55
39	B_u	1661	1567	5.05
40	B_u	1440	1358	7.15
41	B_u	1313	1238	10.12
42	B_u	1168	1101	1.80
43	B_u	879	829	0.56
44	B_u	816	769	0.24
45	B_u	767	723	122.68
46	B_u	451	426	10.66
47	B_u	362	341	1.00
48	B_u	168	158	2.05

Unscaled Zero Point Vibrational Energy (zpe) 32128.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 30297.3 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 MP2/6-31G*

A	B	C
0.10399	0.04109	0.02945

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.404
C2	2.432	0.707
C3	2.432	-0.707
C4	1.242	-1.404
C5	-1.242	-1.404
C6	-2.432	-0.707
C7	-2.432	0.707
C8	-1.242	1.404
C9	0.000	0.716
C10	0.000	-0.716
H11	1.240	2.493
H12	3.377	1.246
H13	3.377	-1.246
H14	1.240	-2.493
H15	-1.240	-2.493
H16	-3.377	-1.246
H17	-3.377	1.246
H18	-1.240	2.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3795	2.4236	2.8072	3.7478	4.2371	3.7393	2.4830	1.4191	2.4566	1.0891	2.1416	3.4030	3.8963	4.6197	5.3247	4.6215	2.7104
C2	1.3795		1.4145	2.4236	4.2371	5.0662	4.8647	3.7393	2.4324	2.8183	2.1468	1.0876	2.1696	3.4148	4.8713	6.1292	5.8346	4.0838
C3	2.4236	1.4145		1.3795	3.7393	4.8647	5.0662	4.2371	2.8183	2.4324	3.4148	2.1696	1.0876	2.1468	4.0838	5.8346	6.1292	4.8713
C4	2.8072	2.4236	1.3795		2.4830	3.7393	4.2371	3.7478	2.4566	1.4191	3.8963	3.4030	2.1416	1.0891	2.7104	4.6215	5.3247	4.6197
C5	3.7478	4.2371	3.7393	2.4830		1.3795	2.4236	2.8072	2.4566	1.4191	4.6197	5.3247	4.6215	2.7104	1.0891	2.1416	3.4030	3.8963
C6	4.2371	5.0662	4.8647	3.7393	1.3795		1.4145	2.4236	2.8183	2.4324	4.8713	6.1292	5.8346	4.0838	2.1468	1.0876	2.1696	3.4148
C7	3.7393	4.8647	5.0662	4.2371	2.4236	1.4145		1.3795	2.4324	2.8183	4.0838	5.8346	6.1292	4.8713	3.4148	2.1696	1.0876	2.1468
C8	2.4830	3.7393	4.2371	3.7478	2.8072	2.4236	1.3795		1.4191	2.4566	2.7104	4.6215	5.3247	4.6197	3.8963	3.4030	2.1416	1.0891
C9	1.4191	2.4324	2.8183	2.4566	2.4566	2.8183	2.4324	1.4191		1.4324	2.1667	3.4186	3.9058	3.4404	3.4404	3.9058	3.4186	2.1667
C10	2.4566	2.8183	2.4324	1.4191	1.4191	2.4324	2.8183	2.4566	1.4324		3.4404	3.9058	3.4186	2.1667	2.1667	3.4186	3.9058	3.4404
H11	1.0891	2.1468	3.4148	3.8963	4.6197	4.8713	4.0838	2.7104	2.1667	3.4404		2.4741	4.3061	4.9855	5.5686	5.9414	4.7832	2.4809
H12	2.1416	1.0876	2.1696	3.4030	5.3247	6.1292	5.8346	4.6215	3.4186	3.9058	2.4741		2.4915	4.3061	5.9414	7.1995	6.7546	4.7832
H13	3.4030	2.1696	1.0876	2.1416	4.6215	5.8346	6.1292	5.3247	3.9058	3.4186	4.3061	2.4915		2.4741	4.7832	6.7546	7.1995	5.9414
H14	3.8963	3.4148	2.1468	1.0891	2.7104	4.0838	4.8713	4.6197	3.4404	2.1667	4.9855	4.3061	2.4741		2.4809	4.7832	5.9414	5.5686
H15	4.6197	4.8713	4.0838	2.7104	1.0891	2.1468	3.4148	3.8963	3.4404	2.1667	5.5686	5.9414	4.7832	2.4809		2.4741	4.3061	4.9855
H16	5.3247	6.1292	5.8346	4.6215	2.1416	1.0876	2.1696	3.4030	3.9058	3.4186	5.9414	7.1995	6.7546	4.7832	2.4741		2.4915	4.3061
H17	4.6215	5.8346	6.1292	5.3247	3.4030	2.1696	1.0876	2.1416	3.4186	3.9058	4.7832	6.7546	7.1995	5.9414	4.3061	2.4915		2.4741
H18	2.7104	4.0838	4.8713	4.6197	3.8963	3.4148	2.1468	1.0891	2.1667	3.4404	2.4809	4.7832	5.9414	5.5686	4.9855	4.3061	2.4741

picture of naphthalene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.316	C1	C2	H12	120.007
C1	C9	C8	122.057	C1	C9	C10	118.972
C2	C1	C9	120.712	C2	C1	H11	120.373
C2	C3	C4	120.316	C2	C3	H13	119.677
C3	C2	H12	119.677	C3	C4	C10	120.712
C3	C4	H14	120.373	C4	C3	H13	120.007
C4	C10	C5	122.057	C4	C10	C9	118.972
C5	C6	C7	120.316	C5	C6	H16	120.007
C5	C10	C9	118.972	C6	C5	C10	120.712
C6	C5	H15	120.373	C6	C7	C8	120.316
C6	C7	H17	119.677	C7	C6	H16	119.677
C7	C8	C9	120.712	C7	C8	H18	120.373
C8	C7	H17	120.007	C8	C9	C10	118.972
C9	C1	H11	118.915	C9	C8	H18	118.915
C10	C4	H14	118.915	C10	C5	H15	118.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.203	-0.251
2	C	-0.209	-0.112
3	C	-0.209	-0.112
4	C	-0.203	-0.251
5	C	-0.203	-0.251
6	C	-0.209	-0.112
7	C	-0.209	-0.112
8	C	-0.203	-0.251
9	C	0.005	0.186
10	C	0.005	0.186
11	H	0.206	0.144
12	H	0.203	0.125
13	H	0.203	0.125
14	H	0.206	0.144
15	H	0.206	0.144
16	H	0.203	0.125
17	H	0.203	0.125
18	H	0.206	0.144

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total

CHELPG
AIM
ESP	0.000	0.000	0.000	0.000

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	361.824
(<r²>)^1/2	19.022

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (D2H)

Conformer 2 ()

	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: MP2/6-31G*

States and conformations

Conformer 1 (D2H)

Conformer 2 ()

All results from a given calculation for C₁₀H₈ (naphthalene)