CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-385.771328
Energy at 298.15K	-385.779749
HF Energy	-385.771328
Nuclear repulsion energy	457.126232

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3101	0.00
2	A_g	3187	3076	0.00
3	A_g	1638	1581	0.00
4	A_g	1485	1433	0.00
5	A_g	1438	1388	0.00
6	A_g	1171	1130	0.00
7	A_g	1054	1017	0.00
8	A_g	779	752	0.00
9	A_g	518	500	0.00
10	A_u	999	964	0.00
11	A_u	855	825	0.00
12	A_u	636	614	0.00
13	A_u	187	180	0.00
14	B_1g	963	930	0.00
15	B_1g	731	706	0.00
16	B_1g	395	381	0.00
17	B_1u	3200	3088	49.47
18	B_1u	3181	3070	4.99
19	B_1u	1658	1600	3.85
20	B_1u	1405	1356	5.62
21	B_1u	1277	1232	7.00
22	B_1u	1144	1104	5.76
23	B_1u	804	775	0.15
24	B_1u	362	349	1.39
25	B_2g	1005	970	0.00
26	B_2g	906	875	0.00
27	B_2g	795	767	0.00
28	B_2g	480	463	0.00
29	B_2u	3213	3100	36.47
30	B_2u	3185	3074	0.89
31	B_2u	1561	1506	8.03
32	B_2u	1420	1370	1.39
33	B_2u	1240	1197	1.80
34	B_2u	1163	1122	0.74
35	B_2u	1045	1009	8.07
36	B_2u	627	605	3.53
37	B_3g	3200	3088	0.00
38	B_3g	3181	3069	0.00
39	B_3g	1696	1636	0.00
40	B_3g	1491	1439	0.00
41	B_3g	1257	1213	0.00
42	B_3g	1164	1123	0.00
43	B_3g	941	908	0.00
44	B_3g	514	496	0.00
45	B_3u	981	947	2.83
46	B_3u	802	774	88.26
47	B_3u	489	472	17.66
48	B_3u	174	168	2.11

Unscaled Zero Point Vibrational Energy (zpe) 32402.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 31268.4 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 B3PW91/cc-pVDZ

A	B	C
0.10399	0.04105	0.02943

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.402
C2	2.433	0.708
C3	2.433	-0.708
C4	1.244	-1.402
C5	-1.244	-1.402
C6	-2.433	-0.708
C7	-2.433	0.708
C8	-1.244	1.402
C9	0.000	0.716
C10	0.000	-0.716
H11	1.241	2.495
H12	3.382	1.248
H13	3.382	-1.248
H14	1.241	-2.495
H15	-1.241	-2.495
H16	-3.382	-1.248
H17	-3.382	1.248
H18	-1.241	2.495

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3767	2.4220	2.8042	3.7487	4.2393	3.7417	2.4878	1.4206	2.4563	1.0932	2.1441	3.4054	3.8974	4.6224	5.3316	4.6289	2.7151
C2	1.3767		1.4161	2.4220	4.2393	5.0676	4.8657	3.7417	2.4329	2.8189	2.1479	1.0924	2.1743	3.4177	4.8746	6.1355	5.8403	4.0859
C3	2.4220	1.4161		1.3767	3.7417	4.8657	5.0676	4.2393	2.8189	2.4329	3.4177	2.1743	1.0924	2.1479	4.0859	5.8403	6.1355	4.8746
C4	2.8042	2.4220	1.3767		2.4878	3.7417	4.2393	3.7487	2.4563	1.4206	3.8974	3.4054	2.1441	1.0932	2.7151	4.6289	5.3316	4.6224
C5	3.7487	4.2393	3.7417	2.4878		1.3767	2.4220	2.8042	2.4563	1.4206	4.6224	5.3316	4.6289	2.7151	1.0932	2.1441	3.4054	3.8974
C6	4.2393	5.0676	4.8657	3.7417	1.3767		1.4161	2.4220	2.8189	2.4329	4.8746	6.1355	5.8403	4.0859	2.1479	1.0924	2.1743	3.4177
C7	3.7417	4.8657	5.0676	4.2393	2.4220	1.4161		1.3767	2.4329	2.8189	4.0859	5.8403	6.1355	4.8746	3.4177	2.1743	1.0924	2.1479
C8	2.4878	3.7417	4.2393	3.7487	2.8042	2.4220	1.3767		1.4206	2.4563	2.7151	4.6289	5.3316	4.6224	3.8974	3.4054	2.1441	1.0932
C9	1.4206	2.4329	2.8189	2.4563	2.4563	2.8189	2.4329	1.4206		1.4318	2.1696	3.4240	3.9113	3.4428	3.4428	3.9113	3.4240	2.1696
C10	2.4563	2.8189	2.4329	1.4206	1.4206	2.4329	2.8189	2.4563	1.4318		3.4428	3.9113	3.4240	2.1696	2.1696	3.4240	3.9113	3.4428
H11	1.0932	2.1479	3.4177	3.8974	4.6224	4.8746	4.0859	2.7151	2.1696	3.4428		2.4778	4.3123	4.9905	5.5741	5.9492	4.7892	2.4829
H12	2.1441	1.0924	2.1743	3.4054	5.3316	6.1355	5.8403	4.6289	3.4240	3.9113	2.4778		2.4960	4.3123	5.9492	7.2107	6.7649	4.7892
H13	3.4054	2.1743	1.0924	2.1441	4.6289	5.8403	6.1355	5.3316	3.9113	3.4240	4.3123	2.4960		2.4778	4.7892	6.7649	7.2107	5.9492
H14	3.8974	3.4177	2.1479	1.0932	2.7151	4.0859	4.8746	4.6224	3.4428	2.1696	4.9905	4.3123	2.4778		2.4829	4.7892	5.9492	5.5741
H15	4.6224	4.8746	4.0859	2.7151	1.0932	2.1479	3.4177	3.8974	3.4428	2.1696	5.5741	5.9492	4.7892	2.4829		2.4778	4.3123	4.9905
H16	5.3316	6.1355	5.8403	4.6289	2.1441	1.0924	2.1743	3.4054	3.9113	3.4240	5.9492	7.2107	6.7649	4.7892	2.4778		2.4960	4.3123
H17	4.6289	5.8403	6.1355	5.3316	3.4054	2.1743	1.0924	2.1441	3.4240	3.9113	4.7892	6.7649	7.2107	5.9492	4.3123	2.4960		2.4778
H18	2.7151	4.0859	4.8746	4.6224	3.8974	3.4177	2.1479	1.0932	2.1696	3.4428	2.4829	4.7892	5.9492	5.5741	4.9905	4.3123	2.4778

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.275	C1	C2	H12	120.101
C1	C9	C8	122.234	C1	C9	C10	118.883
C2	C1	C9	120.842	C2	C1	H11	120.402
C2	C3	C4	120.275	C2	C3	H13	119.624
C3	C2	H12	119.624	C3	C4	C10	120.842
C3	C4	H14	120.402	C4	C3	H13	120.101
C4	C10	C5	122.234	C4	C10	C9	118.883
C5	C6	C7	120.275	C5	C6	H16	120.101
C5	C10	C9	118.883	C6	C5	C10	120.842
C6	C5	H15	120.402	C6	C7	C8	120.275
C6	C7	H17	119.624	C7	C6	H16	119.624
C7	C8	C9	120.842	C7	C8	H18	120.402
C8	C7	H17	120.101	C8	C9	C10	118.883
C9	C1	H11	118.756	C9	C8	H18	118.756
C10	C4	H14	118.756	C10	C5	H15	118.756

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.000
2	C	0.006
3	C	0.006
4	C	-0.000
5	C	-0.000
6	C	0.006
7	C	0.006
8	C	-0.000
9	C	0.004
10	C	0.004
11	H	-0.011
12	H	0.003
13	H	0.003
14	H	-0.011
15	H	-0.011
16	H	0.003
17	H	0.003
18	H	-0.011

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	-63.084	0.000	0.000
y	0.000	-50.631	0.000
z	0.000	0.000	-51.014

Traceless
	x	y	z
x	-12.261	0.000	0.000
y	0.000	6.418	0.000
z	0.000	0.000	5.843

Polar
3z²-r²	11.686
x²-y²	-12.453
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	5.600	0.000	0.000
y	0.000	23.616	0.000
z	0.000	0.000	17.050

<r²> (average value of r²) Å²

<r²>	361.910
(<r²>)^1/2	19.024

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)