CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-383.587527
Energy at 298.15K	-383.596057
HF Energy	-383.587527
Nuclear repulsion energy	458.517015

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3100	0.00
2	A_g	3210	3071	0.00
3	A_g	1618	1548	0.00
4	A_g	1517	1451	0.00
5	A_g	1410	1349	0.00
6	A_g	1224	1171	0.00
7	A_g	1054	1009	0.00
8	A_g	780	746	0.00
9	A_g	531	508	0.00
10	A_u	1031	987	0.00
11	A_u	866	829	0.00
12	A_u	660	631	0.00
13	A_u	190	181	0.00
14	B_1g	986	943	0.00
15	B_1g	740	708	0.00
16	B_1g	399	382	0.00
17	B_1u	3225	3085	34.88
18	B_1u	3205	3067	6.22
19	B_1u	1654	1582	8.67
20	B_1u	1452	1389	4.92
21	B_1u	1319	1262	10.11
22	B_1u	1176	1125	4.37
23	B_1u	825	790	0.11
24	B_1u	364	348	1.20
25	B_2g	1038	993	0.00
26	B_2g	916	876	0.00
27	B_2g	803	768	0.00
28	B_2g	480	459	0.00
29	B_2u	3240	3100	32.10
30	B_2u	3208	3069	0.13
31	B_2u	1558	1491	12.02
32	B_2u	1404	1343	2.98
33	B_2u	1256	1202	1.04
34	B_2u	1212	1160	2.18
35	B_2u	1046	1001	4.92
36	B_2u	648	620	3.46
37	B_3g	3225	3085	0.00
38	B_3g	3205	3066	0.00
39	B_3g	1677	1604	0.00
40	B_3g	1514	1448	0.00
41	B_3g	1303	1246	0.00
42	B_3g	1204	1152	0.00
43	B_3g	977	934	0.00
44	B_3g	529	506	0.00
45	B_3u	1006	963	4.71
46	B_3u	816	780	149.04
47	B_3u	488	467	26.27
48	B_3u	173	166	3.41

Unscaled Zero Point Vibrational Energy (zpe) 32799.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 31379.0 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 B1B95/3-21G

A	B	C
0.10444	0.04130	0.02960

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

Geometric Data calculated at B1B95/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.400
C2	2.425	0.707
C3	2.425	-0.707
C4	1.241	-1.400
C5	-1.241	-1.400
C6	-2.425	-0.707
C7	-2.425	0.707
C8	-1.241	1.400
C9	0.000	0.714
C10	0.000	-0.714
H11	1.235	2.484
H12	3.368	1.240
H13	3.368	-1.240
H14	1.235	-2.484
H15	-1.235	-2.484
H16	-3.368	-1.240
H17	-3.368	1.240
H18	-1.235	2.484

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3719	2.4171	2.8001	3.7419	4.2288	3.7312	2.4822	1.4180	2.4516	1.0840	2.1330	3.3899	3.8841	4.6061	5.3115	4.6119	2.7029
C2	1.3719		1.4144	2.4171	4.2288	5.0525	4.8504	3.7312	2.4252	2.8111	2.1387	1.0827	2.1631	3.4060	4.8560	6.1116	5.8176	4.0686
C3	2.4171	1.4144		1.3719	3.7312	4.8504	5.0525	4.2288	2.8111	2.4252	3.4060	2.1631	1.0827	2.1387	4.0686	5.8176	6.1116	4.8560
C4	2.8001	2.4171	1.3719		2.4822	3.7312	4.2288	3.7419	2.4516	1.4180	3.8841	3.3899	2.1330	1.0840	2.7029	4.6119	5.3115	4.6061
C5	3.7419	4.2288	3.7312	2.4822		1.3719	2.4171	2.8001	2.4516	1.4180	4.6061	5.3115	4.6119	2.7029	1.0840	2.1330	3.3899	3.8841
C6	4.2288	5.0525	4.8504	3.7312	1.3719		1.4144	2.4171	2.8111	2.4252	4.8560	6.1116	5.8176	4.0686	2.1387	1.0827	2.1631	3.4060
C7	3.7312	4.8504	5.0525	4.2288	2.4171	1.4144		1.3719	2.4252	2.8111	4.0686	5.8176	6.1116	4.8560	3.4060	2.1631	1.0827	2.1387
C8	2.4822	3.7312	4.2288	3.7419	2.8001	2.4171	1.3719		1.4180	2.4516	2.7029	4.6119	5.3115	4.6061	3.8841	3.3899	2.1330	1.0840
C9	1.4180	2.4252	2.8111	2.4516	2.4516	2.8111	2.4252	1.4180		1.4284	2.1581	3.4087	3.8937	3.4284	3.4284	3.8937	3.4087	2.1581
C10	2.4516	2.8111	2.4252	1.4180	1.4180	2.4252	2.8111	2.4516	1.4284		3.4284	3.8937	3.4087	2.1581	2.1581	3.4087	3.8937	3.4284
H11	1.0840	2.1387	3.4060	3.8841	4.6061	4.8560	4.0686	2.7029	2.1581	3.4284		2.4696	4.2913	4.9681	5.5481	5.9205	4.7682	2.4697
H12	2.1330	1.0827	2.1631	3.3899	5.3115	6.1116	5.8176	4.6119	3.4087	3.8937	2.4696		2.4791	4.2913	5.9205	7.1778	6.7360	4.7682
H13	3.3899	2.1631	1.0827	2.1330	4.6119	5.8176	6.1116	5.3115	3.8937	3.4087	4.2913	2.4791		2.4696	4.7682	6.7360	7.1778	5.9205
H14	3.8841	3.4060	2.1387	1.0840	2.7029	4.0686	4.8560	4.6061	3.4284	2.1581	4.9681	4.2913	2.4696		2.4697	4.7682	5.9205	5.5481
H15	4.6061	4.8560	4.0686	2.7029	1.0840	2.1387	3.4060	3.8841	3.4284	2.1581	5.5481	5.9205	4.7682	2.4697		2.4696	4.2913	4.9681
H16	5.3115	6.1116	5.8176	4.6119	2.1330	1.0827	2.1631	3.3899	3.8937	3.4087	5.9205	7.1778	6.7360	4.7682	2.4696		2.4791	4.2913
H17	4.6119	5.8176	6.1116	5.3115	3.3899	2.1631	1.0827	2.1330	3.4087	3.8937	4.7682	6.7360	7.1778	5.9205	4.2913	2.4791		2.4696
H18	2.7029	4.0686	4.8560	4.6061	3.8841	3.4060	2.1387	1.0840	2.1581	3.4284	2.4697	4.7682	5.9205	5.5481	4.9681	4.2913	2.4696

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.331	C1	C2	H12	120.218
C1	C9	C8	122.151	C1	C9	C10	118.924
C2	C1	C9	120.744	C2	C1	H11	120.661
C2	C3	C4	120.331	C2	C3	H13	119.451
C3	C2	H12	119.451	C3	C4	C10	120.744
C3	C4	H14	120.661	C4	C3	H13	120.218
C4	C10	C5	122.151	C4	C10	C9	118.924
C5	C6	C7	120.331	C5	C6	H16	120.218
C5	C10	C9	118.924	C6	C5	C10	120.744
C6	C5	H15	120.661	C6	C7	C8	120.331
C6	C7	H17	119.451	C7	C6	H16	119.451
C7	C8	C9	120.744	C7	C8	H18	120.661
C8	C7	H17	120.218	C8	C9	C10	118.924
C9	C1	H11	118.594	C9	C8	H18	118.594
C10	C4	H14	118.594	C10	C5	H15	118.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.193
2	C	-0.211
3	C	-0.211
4	C	-0.193
5	C	-0.193
6	C	-0.211
7	C	-0.211
8	C	-0.193
9	C	-0.032
10	C	-0.032
11	H	0.208
12	H	0.212
13	H	0.212
14	H	0.208
15	H	0.208
16	H	0.212
17	H	0.212
18	H	0.208

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	-64.737	0.000	0.000
y	0.000	-49.307	0.000
z	0.000	0.000	-49.668

Traceless
	x	y	z
x	-15.250	0.000	0.000
y	0.000	7.896	0.000
z	0.000	0.000	7.354

Polar
3z²-r²	14.707
x²-y²	-15.430
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	3.560	0.000	0.000
y	0.000	21.492	0.000
z	0.000	0.000	15.434

<r²> (average value of r²) Å²

<r²>	359.682
(<r²>)^1/2	18.965

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)