CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-384.820341
Energy at 298.15K
HF Energy	-383.463247
Nuclear repulsion energy	458.304912

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	3070	0.00
2	A_g	3210	3043	0.00
3	A_g	1619	1535	0.00
4	A_g	1497	1419	0.00
5	A_g	1444	1369	0.00
6	A_g	1192	1130	0.00
7	A_g	1055	1000	0.00
8	A_g	775	734	0.00
9	A_g	520	492	0.00
10	A_u	718	681	0.00
11	A_u	586	556	0.00
12	A_u	119	113	0.00
13	A_u	1625i	1540i	0.00
14	B_1g	671	636	0.00
15	B_1g	556	527	0.00
16	B_1g	298i	283i	0.00
17	B_1u	3225	3057	40.84
18	B_1u	3205	3038	11.31
19	B_1u	1636	1550	2.77
20	B_1u	1421	1347	6.27
21	B_1u	1293	1226	9.05
22	B_1u	1150	1090	2.60
23	B_1u	804	762	0.00
24	B_1u	358	339	1.10
25	B_2g	738	700	0.00
26	B_2g	594	563	0.00
27	B_2g	698i	662i	0.00
28	B_2g	2617i	2481i	0.00
29	B_2u	3238	3069	35.27
30	B_2u	3208	3041	0.02
31	B_2u	1559	1478	6.76
32	B_2u	1466	1390	0.74
33	B_2u	1258	1193	1.74
34	B_2u	1191	1129	0.36
35	B_2u	1043	989	6.35
36	B_2u	627	594	3.45
37	B_3g	3225	3057	0.00
38	B_3g	3204	3037	0.00
39	B_3g	1681	1593	0.00
40	B_3g	1493	1415	0.00
41	B_3g	1268	1202	0.00
42	B_3g	1177	1115	0.00
43	B_3g	926	878	0.00
44	B_3g	508	481	0.00
45	B_3u	700	663	55.15
46	B_3u	570	540	91.84
47	B_3u	109	104	1.83
48	B_3u	654i	620i	4.75

Unscaled Zero Point Vibrational Energy (zpe) 27090.5 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 25679.1 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 MP2/TZVP

A	B	C
0.10437	0.04127	0.02958

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

Geometric Data calculated at MP2/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.401
C2	2.428	0.708
C3	2.428	-0.708
C4	1.241	-1.401
C5	-1.241	-1.401
C6	-2.428	-0.708
C7	-2.428	0.708
C8	-1.241	1.401
C9	0.000	0.712
C10	0.000	-0.712
H11	1.235	2.487
H12	3.371	1.241
H13	3.371	-1.241
H14	1.235	-2.487
H15	-1.235	-2.487
H16	-3.371	-1.241
H17	-3.371	1.241
H18	-1.235	2.487

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3741	2.4203	2.8027	3.7440	4.2321	3.7338	2.4824	1.4197	2.4511	1.0852	2.1359	3.3941	3.8880	4.6097	5.3157	4.6151	2.7038
C2	1.3741		1.4164	2.4203	4.2321	5.0577	4.8553	3.7338	2.4277	2.8127	2.1411	1.0836	2.1657	3.4100	4.8604	6.1177	5.8232	4.0719
C3	2.4203	1.4164		1.3741	3.7338	4.8553	5.0577	4.2321	2.8127	2.4277	3.4100	2.1657	1.0836	2.1411	4.0719	5.8232	6.1177	4.8604
C4	2.8027	2.4203	1.3741		2.4824	3.7338	4.2321	3.7440	2.4511	1.4197	3.8880	3.3941	2.1359	1.0852	2.7038	4.6151	5.3157	4.6097
C5	3.7440	4.2321	3.7338	2.4824		1.3741	2.4203	2.8027	2.4511	1.4197	4.6097	5.3157	4.6151	2.7038	1.0852	2.1359	3.3941	3.8880
C6	4.2321	5.0577	4.8553	3.7338	1.3741		1.4164	2.4203	2.8127	2.4277	4.8604	6.1177	5.8232	4.0719	2.1411	1.0836	2.1657	3.4100
C7	3.7338	4.8553	5.0577	4.2321	2.4203	1.4164		1.3741	2.4277	2.8127	4.0719	5.8232	6.1177	4.8604	3.4100	2.1657	1.0836	2.1411
C8	2.4824	3.7338	4.2321	3.7440	2.8027	2.4203	1.3741		1.4197	2.4511	2.7038	4.6151	5.3157	4.6097	3.8880	3.3941	2.1359	1.0852
C9	1.4197	2.4277	2.8127	2.4511	2.4511	2.8127	2.4277	1.4197		1.4244	2.1620	3.4123	3.8962	3.4290	3.4290	3.8962	3.4123	2.1620
C10	2.4511	2.8127	2.4277	1.4197	1.4197	2.4277	2.8127	2.4511	1.4244		3.4290	3.8962	3.4123	2.1620	2.1620	3.4123	3.8962	3.4290
H11	1.0852	2.1411	3.4100	3.8880	4.6097	4.8604	4.0719	2.7038	2.1620	3.4290		2.4723	4.2963	4.9732	5.5530	5.9258	4.7717	2.4706
H12	2.1359	1.0836	2.1657	3.3941	5.3157	6.1177	5.8232	4.6151	3.4123	3.8962	2.4723		2.4826	4.2963	5.9258	7.1847	6.7422	4.7717
H13	3.3941	2.1657	1.0836	2.1359	4.6151	5.8232	6.1177	5.3157	3.8962	3.4123	4.2963	2.4826		2.4723	4.7717	6.7422	7.1847	5.9258
H14	3.8880	3.4100	2.1411	1.0852	2.7038	4.0719	4.8604	4.6097	3.4290	2.1620	4.9732	4.2963	2.4723		2.4706	4.7717	5.9258	5.5530
H15	4.6097	4.8604	4.0719	2.7038	1.0852	2.1411	3.4100	3.8880	3.4290	2.1620	5.5530	5.9258	4.7717	2.4706		2.4723	4.2963	4.9732
H16	5.3157	6.1177	5.8232	4.6151	2.1359	1.0836	2.1657	3.3941	3.8962	3.4123	5.9258	7.1847	6.7422	4.7717	2.4723		2.4826	4.2963
H17	4.6151	5.8232	6.1177	5.3157	3.3941	2.1657	1.0836	2.1359	3.4123	3.8962	4.7717	6.7422	7.1847	5.9258	4.2963	2.4826		2.4723
H18	2.7038	4.0719	4.8604	4.6097	3.8880	3.4100	2.1411	1.0852	2.1620	3.4290	2.4706	4.7717	5.9258	5.5530	4.9732	4.2963	2.4723

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.295	C1	C2	H12	120.235
C1	C9	C8	121.920	C1	C9	C10	119.040
C2	C1	C9	120.665	C2	C1	H11	120.608
C2	C3	C4	120.295	C2	C3	H13	119.469
C3	C2	H12	119.469	C3	C4	C10	120.665
C3	C4	H14	120.608	C4	C3	H13	120.235
C4	C10	C5	121.920	C4	C10	C9	119.040
C5	C6	C7	120.295	C5	C6	H16	120.235
C5	C10	C9	119.040	C6	C5	C10	120.665
C6	C5	H15	120.608	C6	C7	C8	120.295
C6	C7	H17	119.469	C7	C6	H16	119.469
C7	C8	C9	120.665	C7	C8	H18	120.608
C8	C7	H17	120.235	C8	C9	C10	119.040
C9	C1	H11	118.727	C9	C8	H18	118.727
C10	C4	H14	118.727	C10	C5	H15	118.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)