CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-383.676222
Energy at 298.15K	-383.684828
HF Energy	-383.676222
Nuclear repulsion energy	458.115313

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3098	0.00
2	A_g	3215	3069	0.00
3	A_g	1625	1552	0.00
4	A_g	1525	1456	0.00
5	A_g	1417	1353	0.00
6	A_g	1231	1176	0.00
7	A_g	1060	1012	0.00
8	A_g	785	749	0.00
9	A_g	536	512	0.00
10	A_u	1037	990	0.00
11	A_u	871	831	0.00
12	A_u	664	634	0.00
13	A_u	192	183	0.00
14	B_1g	991	946	0.00
15	B_1g	743	710	0.00
16	B_1g	404	385	0.00
17	B_1u	3230	3083	33.16
18	B_1u	3210	3065	4.59
19	B_1u	1660	1584	9.33
20	B_1u	1461	1394	5.41
21	B_1u	1328	1268	9.63
22	B_1u	1184	1131	4.67
23	B_1u	834	796	0.13
24	B_1u	375	358	1.38
25	B_2g	1043	996	0.00
26	B_2g	922	880	0.00
27	B_2g	809	772	0.00
28	B_2g	486	464	0.00
29	B_2u	3244	3097	30.63
30	B_2u	3212	3066	0.14
31	B_2u	1567	1495	13.15
32	B_2u	1410	1346	3.23
33	B_2u	1262	1205	1.17
34	B_2u	1219	1163	2.31
35	B_2u	1051	1003	5.37
36	B_2u	660	630	3.53
37	B_3g	3229	3082	0.00
38	B_3g	3209	3063	0.00
39	B_3g	1684	1608	0.00
40	B_3g	1523	1453	0.00
41	B_3g	1311	1252	0.00
42	B_3g	1210	1155	0.00
43	B_3g	985	941	0.00
44	B_3g	537	513	0.00
45	B_3u	1012	966	5.39
46	B_3u	820	783	156.80
47	B_3u	493	470	27.56
48	B_3u	177	169	3.58

Unscaled Zero Point Vibrational Energy (zpe) 32947.3 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 31451.5 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 mPW1PW91/3-21G

A	B	C
0.10426	0.04123	0.02955

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.401
C2	2.427	0.708
C3	2.427	-0.708
C4	1.242	-1.401
C5	-1.242	-1.401
C6	-2.427	-0.708
C7	-2.427	0.708
C8	-1.242	1.401
C9	0.000	0.715
C10	0.000	-0.715
H11	1.237	2.486
H12	3.371	1.240
H13	3.371	-1.240
H14	1.237	-2.486
H15	-1.237	-2.486
H16	-3.371	-1.240
H17	-3.371	1.240
H18	-1.237	2.486

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3734	2.4193	2.8029	3.7453	4.2324	3.7345	2.4842	1.4192	2.4540	1.0846	2.1349	3.3925	3.8875	4.6104	5.3157	4.6158	2.7055
C2	1.3734		1.4153	2.4193	4.2324	5.0569	4.8548	3.7345	2.4274	2.8135	2.1403	1.0833	2.1642	3.4084	4.8604	6.1167	5.8227	4.0727
C3	2.4193	1.4153		1.3734	3.7345	4.8548	5.0569	4.2324	2.8135	2.4274	3.4084	2.1642	1.0833	2.1403	4.0727	5.8227	6.1167	4.8604
C4	2.8029	2.4193	1.3734		2.4842	3.7345	4.2324	3.7453	2.4540	1.4192	3.8875	3.3925	2.1349	1.0846	2.7055	4.6158	5.3157	4.6104
C5	3.7453	4.2324	3.7345	2.4842		1.3734	2.4193	2.8029	2.4540	1.4192	4.6104	5.3157	4.6158	2.7055	1.0846	2.1349	3.3925	3.8875
C6	4.2324	5.0569	4.8548	3.7345	1.3734		1.4153	2.4193	2.8135	2.4274	4.8604	6.1167	5.8227	4.0727	2.1403	1.0833	2.1642	3.4084
C7	3.7345	4.8548	5.0569	4.2324	2.4193	1.4153		1.3734	2.4274	2.8135	4.0727	5.8227	6.1167	4.8604	3.4084	2.1642	1.0833	2.1403
C8	2.4842	3.7345	4.2324	3.7453	2.8029	2.4193	1.3734		1.4192	2.4540	2.7055	4.6158	5.3157	4.6104	3.8875	3.3925	2.1349	1.0846
C9	1.4192	2.4274	2.8135	2.4540	2.4540	2.8135	2.4274	1.4192		1.4299	2.1600	3.4115	3.8968	3.4315	3.4315	3.8968	3.4115	2.1600
C10	2.4540	2.8135	2.4274	1.4192	1.4192	2.4274	2.8135	2.4540	1.4299		3.4315	3.8968	3.4115	2.1600	2.1600	3.4115	3.8968	3.4315
H11	1.0846	2.1403	3.4084	3.8875	4.6104	4.8604	4.0727	2.7055	2.1600	3.4315		2.4714	4.2941	4.9720	5.5531	5.9255	4.7729	2.4731
H12	2.1349	1.0833	2.1642	3.3925	5.3157	6.1167	5.8227	4.6158	3.4115	3.8968	2.4714		2.4801	4.2941	5.9255	7.1835	6.7418	4.7729
H13	3.3925	2.1642	1.0833	2.1349	4.6158	5.8227	6.1167	5.3157	3.8968	3.4115	4.2941	2.4801		2.4714	4.7729	6.7418	7.1835	5.9255
H14	3.8875	3.4084	2.1403	1.0846	2.7055	4.0727	4.8604	4.6104	3.4315	2.1600	4.9720	4.2941	2.4714		2.4731	4.7729	5.9255	5.5531
H15	4.6104	4.8604	4.0727	2.7055	1.0846	2.1403	3.4084	3.8875	3.4315	2.1600	5.5531	5.9255	4.7729	2.4731		2.4714	4.2941	4.9720
H16	5.3157	6.1167	5.8227	4.6158	2.1349	1.0833	2.1642	3.3925	3.8968	3.4115	5.9255	7.1835	6.7418	4.7729	2.4714		2.4801	4.2941
H17	4.6158	5.8227	6.1167	5.3157	3.3925	2.1642	1.0833	2.1349	3.4115	3.8968	4.7729	6.7418	7.1835	5.9255	4.2941	2.4801		2.4714
H18	2.7055	4.0727	4.8604	4.6104	3.8875	3.4084	2.1403	1.0846	2.1600	3.4315	2.4731	4.7729	5.9255	5.5531	4.9720	4.2941	2.4714

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.343	C1	C2	H12	120.221
C1	C9	C8	122.141	C1	C9	C10	118.929
C2	C1	C9	120.728	C2	C1	H11	120.637
C2	C3	C4	120.343	C2	C3	H13	119.436
C3	C2	H12	119.436	C3	C4	C10	120.728
C3	C4	H14	120.637	C4	C3	H13	120.221
C4	C10	C5	122.141	C4	C10	C9	118.929
C5	C6	C7	120.343	C5	C6	H16	120.221
C5	C10	C9	118.929	C6	C5	C10	120.728
C6	C5	H15	120.637	C6	C7	C8	120.343
C6	C7	H17	119.436	C7	C6	H16	119.436
C7	C8	C9	120.728	C7	C8	H18	120.637
C8	C7	H17	120.221	C8	C9	C10	118.929
C9	C1	H11	118.636	C9	C8	H18	118.636
C10	C4	H14	118.636	C10	C5	H15	118.636

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	C	-0.221
3	C	-0.221
4	C	-0.207
5	C	-0.207
6	C	-0.221
7	C	-0.221
8	C	-0.207
9	C	-0.027
10	C	-0.027
11	H	0.219
12	H	0.223
13	H	0.223
14	H	0.219
15	H	0.219
16	H	0.223
17	H	0.223
18	H	0.219

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.027	0.000	0.000
y	0.000	-49.183	0.000
z	0.000	0.000	-49.512

Traceless
	x	y	z
x	-15.679	0.000	0.000
y	0.000	8.087	0.000
z	0.000	0.000	7.593

Polar
3z²-r²	15.185
x²-y²	-15.844
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	3.559	0.000	0.000
y	0.000	21.462	0.000
z	0.000	0.000	15.390

<r²> (average value of r²) Å²

<r²>	360.256
(<r²>)^1/2	18.980

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)