CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-385.599818
Energy at 298.15K
HF Energy	-385.104666
Nuclear repulsion energy	457.703431

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3214	0.00
2	A_g	3187	3187	0.00
3	A_g	1624	1624	0.00
4	A_g	1504	1504	0.00
5	A_g	1419	1419	0.00
6	A_g	1196	1196	0.00
7	A_g	1053	1053	0.00
8	A_g	775	775	0.00
9	A_g	521	521	0.00
10	A_u	920	920	0.00
11	A_u	825	825	0.00
12	A_u	586	586	0.00
13	A_u	184	184	0.00
14	B_1g	912	912	0.00
15	B_1g	716	716	0.00
16	B_1g	385	385	0.00
17	B_1u	3200	3200	72.32
18	B_1u	3181	3181	10.14
19	B_1u	1647	1647	5.52
20	B_1u	1428	1428	5.47
21	B_1u	1297	1297	8.10
22	B_1u	1156	1156	4.19
23	B_1u	810	810	0.16
24	B_1u	364	364	1.32
25	B_2g	936	936	0.00
26	B_2g	845	845	0.00
27	B_2g	613	613	0.00
28	B_2g	463	463	0.00
29	B_2u	3212	3212	60.96
30	B_2u	3183	3183	0.92
31	B_2u	1562	1562	9.45
32	B_2u	1414	1414	1.82
33	B_2u	1245	1245	1.58
34	B_2u	1182	1182	0.83
35	B_2u	1041	1041	6.34
36	B_2u	635	635	3.53
37	B_3g	3199	3199	0.00
38	B_3g	3180	3180	0.00
39	B_3g	1684	1684	0.00
40	B_3g	1500	1500	0.00
41	B_3g	1277	1277	0.00
42	B_3g	1178	1178	0.00
43	B_3g	951	951	0.00
44	B_3g	517	517	0.00
45	B_3u	920	920	0.85
46	B_3u	782	782	133.08
47	B_3u	473	473	20.77
48	B_3u	170	170	2.90

Unscaled Zero Point Vibrational Energy (zpe) 32132.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32132.3 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/6-311G*

A	B	C
0.10420	0.04112	0.02949

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.402
C2	2.431	0.708
C3	2.431	-0.708
C4	1.243	-1.402
C5	-1.243	-1.402
C6	-2.431	-0.708
C7	-2.431	0.708
C8	-1.243	1.402
C9	0.000	0.715
C10	0.000	-0.715
H11	1.242	2.487
H12	3.374	1.244
H13	3.374	-1.244
H14	1.242	-2.487
H15	-1.242	-2.487
H16	-3.374	-1.244
H17	-3.374	1.244
H18	-1.242	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		1.3755	2.4207	2.8030	3.7468	4.2365	3.7390	2.4863	1.4200	2.4548	1.0857	2.1363	3.3966	3.8887	4.6152	5.3210	4.6195	2.7123
C2	1.3755		1.4155	2.4207	4.2365	5.0636	4.8617	3.7390	2.4309	2.8168	2.1399	1.0845	2.1674	3.4089	4.8683	6.1238	5.8292	4.0815
C3	2.4207	1.4155		1.3755	3.7390	4.8617	5.0636	4.2365	2.8168	2.4309	3.4089	2.1674	1.0845	2.1399	4.0815	5.8292	6.1238	4.8683
C4	2.8030	2.4207	1.3755		2.4863	3.7390	4.2365	3.7468	2.4548	1.4200	3.8887	3.3966	2.1363	1.0857	2.7123	4.6195	5.3210	4.6152
C5	3.7468	4.2365	3.7390	2.4863		1.3755	2.4207	2.8030	2.4548	1.4200	4.6152	5.3210	4.6195	2.7123	1.0857	2.1363	3.3966	3.8887
C6	4.2365	5.0636	4.8617	3.7390	1.3755		1.4155	2.4207	2.8168	2.4309	4.8683	6.1238	5.8292	4.0815	2.1399	1.0845	2.1674	3.4089
C7	3.7390	4.8617	5.0636	4.2365	2.4207	1.4155		1.3755	2.4309	2.8168	4.0815	5.8292	6.1238	4.8683	3.4089	2.1674	1.0845	2.1399
C8	2.4863	3.7390	4.2365	3.7468	2.8030	2.4207	1.3755		1.4200	2.4548	2.7123	4.6195	5.3210	4.6152	3.8887	3.3966	2.1363	1.0857
C9	1.4200	2.4309	2.8168	2.4548	2.4548	2.8168	2.4309	1.4200		1.4306	2.1640	3.4148	3.9012	3.4350	3.4350	3.9012	3.4148	2.1640
C10	2.4548	2.8168	2.4309	1.4200	1.4200	2.4309	2.8168	2.4548	1.4306		3.4350	3.9012	3.4148	2.1640	2.1640	3.4148	3.9012	3.4350
H11	1.0857	2.1399	3.4089	3.8887	4.6152	4.8683	4.0815	2.7123	2.1640	3.4350		2.4675	4.2969	4.9744	5.5604	5.9353	4.7805	2.4846
H12	2.1363	1.0845	2.1674	3.3966	5.3210	6.1238	5.8292	4.6195	3.4148	3.9012	2.4675		2.4877	4.2969	5.9353	7.1912	6.7473	4.7805
H13	3.3966	2.1674	1.0845	2.1363	4.6195	5.8292	6.1238	5.3210	3.9012	3.4148	4.2969	2.4877		2.4675	4.7805	6.7473	7.1912	5.9353
H14	3.8887	3.4089	2.1399	1.0857	2.7123	4.0815	4.8683	4.6152	3.4350	2.1640	4.9744	4.2969	2.4675		2.4846	4.7805	5.9353	5.5604
H15	4.6152	4.8683	4.0815	2.7123	1.0857	2.1399	3.4089	3.8887	3.4350	2.1640	5.5604	5.9353	4.7805	2.4846		2.4675	4.2969	4.9744
H16	5.3210	6.1238	5.8292	4.6195	2.1363	1.0845	2.1674	3.3966	3.9012	3.4148	5.9353	7.1912	6.7473	4.7805	2.4675		2.4877	4.2969
H17	4.6195	5.8292	6.1238	5.3210	3.3966	2.1674	1.0845	2.1363	3.4148	3.9012	4.7805	6.7473	7.1912	5.9353	4.2969	2.4877		2.4675
H18	2.7123	4.0815	4.8683	4.6152	3.8887	3.4089	2.1399	1.0857	2.1640	3.4350	2.4846	4.7805	5.9353	5.5604	4.9744	4.2969	2.4675

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.290	C1	C2	H12	120.086
C1	C9	C8	122.201	C1	C9	C10	118.899
C2	C1	C9	120.811	C2	C1	H11	120.334
C2	C3	C4	120.290	C2	C3	H13	119.624
C3	C2	H12	119.624	C3	C4	C10	120.811
C3	C4	H14	120.334	C4	C3	H13	120.086
C4	C10	C5	122.201	C4	C10	C9	118.899
C5	C6	C7	120.290	C5	C6	H16	120.086
C5	C10	C9	118.899	C6	C5	C10	120.811
C6	C5	H15	120.334	C6	C7	C8	120.290
C6	C7	H17	119.624	C7	C6	H16	119.624
C7	C8	C9	120.811	C7	C8	H18	120.334
C8	C7	H17	120.086	C8	C9	C10	118.899
C9	C1	H11	118.855	C9	C8	H18	118.855
C10	C4	H14	118.855	C10	C5	H15	118.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)