CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.531508
Energy at 298.15K
HF Energy	-385.074406
Nuclear repulsion energy	455.921731

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 B2PLYP=FULLultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3097	0.00
2	A_g	3191	3071	0.00
3	A_g	1620	1559	0.00
4	A_g	1480	1425	0.00
5	A_g	1427	1373	0.00
6	A_g	1174	1130	0.00
7	A_g	1048	1008	0.00
8	A_g	772	743	0.00
9	A_g	519	500	0.00
10	A_u	978	941	0.00
11	A_u	844	813	0.00
12	A_u	634	610	0.00
13	A_u	186	179	0.00
14	B_1g	952	916	0.00
15	B_1g	726	699	0.00
16	B_1g	399	384	0.00
17	B_1u	3205	3085	47.03
18	B_1u	3187	3067	7.60
19	B_1u	1634	1573	2.12
20	B_1u	1406	1353	4.73
21	B_1u	1282	1234	5.52
22	B_1u	1149	1106	4.97
23	B_1u	800	770	0.17
24	B_1u	368	354	1.46
25	B_2g	981	944	0.00
26	B_2g	897	863	0.00
27	B_2g	784	755	0.00
28	B_2g	481	463	0.00
29	B_2u	3218	3097	37.08
30	B_2u	3190	3069	0.49
31	B_2u	1548	1489	7.25
32	B_2u	1417	1363	0.40
33	B_2u	1237	1191	0.91
34	B_2u	1166	1122	0.41
35	B_2u	1036	997	8.39
36	B_2u	628	604	3.16
37	B_3g	3205	3084	0.00
38	B_3g	3186	3066	0.00
39	B_3g	1674	1611	0.00
40	B_3g	1477	1421	0.00
41	B_3g	1256	1209	0.00
42	B_3g	1162	1119	0.00
43	B_3g	938	903	0.00
44	B_3g	509	490	0.00
45	B_3u	973	936	3.90
46	B_3u	798	768	112.52
47	B_3u	492	474	25.02
48	B_3u	177	171	2.65

Unscaled Zero Point Vibrational Energy (zpe) 32316.5 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 31098.1 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 B2PLYP=FULLultrafine/aug-cc-pVDZ

A	B	C
0.10335	0.04083	0.02927

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.407
C2	2.440	0.710
C3	2.440	-0.710
C4	1.247	-1.407
C5	-1.247	-1.407
C6	-2.440	-0.710
C7	-2.440	0.710
C8	-1.247	1.407
C9	0.000	0.718
C10	0.000	-0.718
H11	1.245	2.498
H12	3.388	1.249
H13	3.388	-1.249
H14	1.245	-2.498
H15	-1.245	-2.498
H16	-3.388	-1.249
H17	-3.388	1.249
H18	-1.245	2.498

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3820	2.4307	2.8148	3.7603	4.2516	3.7520	2.4934	1.4247	2.4639	1.0910	2.1469	3.4117	3.9058	4.6331	5.3417	4.6371	2.7205
C2	1.3820		1.4205	2.4307	4.2516	5.0825	4.8799	3.7520	2.4400	2.8271	2.1504	1.0901	2.1764	3.4238	4.8865	6.1482	5.8525	4.0963
C3	2.4307	1.4205		1.3820	3.7520	4.8799	5.0825	4.2516	2.8271	2.4400	3.4238	2.1764	1.0901	2.1504	4.0963	5.8525	6.1482	4.8865
C4	2.8148	2.4307	1.3820		2.4934	3.7520	4.2516	3.7603	2.4639	1.4247	3.9058	3.4117	2.1469	1.0910	2.7205	4.6371	5.3417	4.6331
C5	3.7603	4.2516	3.7520	2.4934		1.3820	2.4307	2.8148	2.4639	1.4247	4.6331	5.3417	4.6371	2.7205	1.0910	2.1469	3.4117	3.9058
C6	4.2516	5.0825	4.8799	3.7520	1.3820		1.4205	2.4307	2.8271	2.4400	4.8865	6.1482	5.8525	4.0963	2.1504	1.0901	2.1764	3.4238
C7	3.7520	4.8799	5.0825	4.2516	2.4307	1.4205		1.3820	2.4400	2.8271	4.0963	5.8525	6.1482	4.8865	3.4238	2.1764	1.0901	2.1504
C8	2.4934	3.7520	4.2516	3.7603	2.8148	2.4307	1.3820		1.4247	2.4639	2.7205	4.6371	5.3417	4.6331	3.9058	3.4117	2.1469	1.0910
C9	1.4247	2.4400	2.8271	2.4639	2.4639	2.8271	2.4400	1.4247		1.4355	2.1730	3.4291	3.9172	3.4489	3.4489	3.9172	3.4291	2.1730
C10	2.4639	2.8271	2.4400	1.4247	1.4247	2.4400	2.8271	2.4639	1.4355		3.4489	3.9172	3.4291	2.1730	2.1730	3.4291	3.9172	3.4489
H11	1.0910	2.1504	3.4238	3.9058	4.6331	4.8865	4.0963	2.7205	2.1730	3.4489		2.4801	4.3164	4.9968	5.5832	5.9589	4.7987	2.4909
H12	2.1469	1.0901	2.1764	3.4117	5.3417	6.1482	5.8525	4.6371	3.4291	3.9172	2.4801		2.4978	4.3164	5.9589	7.2212	6.7755	4.7987
H13	3.4117	2.1764	1.0901	2.1469	4.6371	5.8525	6.1482	5.3417	3.9172	3.4291	4.3164	2.4978		2.4801	4.7987	6.7755	7.2212	5.9589
H14	3.9058	3.4238	2.1504	1.0910	2.7205	4.0963	4.8865	4.6331	3.4489	2.1730	4.9968	4.3164	2.4801		2.4909	4.7987	5.9589	5.5832
H15	4.6331	4.8865	4.0963	2.7205	1.0910	2.1504	3.4238	3.9058	3.4489	2.1730	5.5832	5.9589	4.7987	2.4909		2.4801	4.3164	4.9968
H16	5.3417	6.1482	5.8525	4.6371	2.1469	1.0901	2.1764	3.4117	3.9172	3.4291	5.9589	7.2212	6.7755	4.7987	2.4801		2.4978	4.3164
H17	4.6371	5.8525	6.1482	5.3417	3.4117	2.1764	1.0901	2.1469	3.4291	3.9172	4.7987	6.7755	7.2212	5.9589	4.3164	2.4978		2.4801
H18	2.7205	4.0963	4.8865	4.6331	3.9058	3.4238	2.1504	1.0910	2.1730	3.4489	2.4909	4.7987	5.9589	5.5832	4.9968	4.3164	2.4801

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.294	C1	C2	H12	120.097
C1	C9	C8	122.099	C1	C9	C10	118.950
C2	C1	C9	120.755	C2	C1	H11	120.359
C2	C3	C4	120.294	C2	C3	H13	119.609
C3	C2	H12	119.609	C3	C4	C10	120.755
C3	C4	H14	120.359	C4	C3	H13	120.097
C4	C10	C5	122.099	C4	C10	C9	118.950
C5	C6	C7	120.294	C5	C6	H16	120.097
C5	C10	C9	118.950	C6	C5	C10	120.755
C6	C5	H15	120.359	C6	C7	C8	120.294
C6	C7	H17	119.609	C7	C6	H16	119.609
C7	C8	C9	120.755	C7	C8	H18	120.359
C8	C7	H17	120.097	C8	C9	C10	118.950
C9	C1	H11	118.885	C9	C8	H18	118.885
C10	C4	H14	118.885	C10	C5	H15	118.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP=FULLultrafine/aug-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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)