CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-385.599831
Energy at 298.15K	-385.607998
HF Energy	-385.104680
Nuclear repulsion energy	457.705615

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=FULL/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	3188	3188	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	826	826	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	386	386	0.00
17	B_1u	3201	3201	72.55
18	B_1u	3182	3182	9.92
19	B_1u	1648	1648	5.53
20	B_1u	1428	1428	5.47
21	B_1u	1297	1297	8.10
22	B_1u	1156	1156	4.18
23	B_1u	810	810	0.16
24	B_1u	364	364	1.32
25	B_2g	936	936	0.00
26	B_2g	846	846	0.00
27	B_2g	613	613	0.00
28	B_2g	462	462	0.00
29	B_2u	3213	3213	60.97
30	B_2u	3184	3184	0.95
31	B_2u	1562	1562	9.46
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	3200	3200	0.00
38	B_3g	3180	3180	0.00
39	B_3g	1685	1685	0.00
40	B_3g	1501	1501	0.00
41	B_3g	1277	1277	0.00
42	B_3g	1179	1179	0.00
43	B_3g	951	951	0.00
44	B_3g	518	518	0.00
45	B_3u	921	921	1.01
46	B_3u	782	782	133.05
47	B_3u	474	474	20.64
48	B_3u	170	170	2.92

Unscaled Zero Point Vibrational Energy (zpe) 32139.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32139.6 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=FULL/6-311G*

A	B	C
0.10420	0.04113	0.02949

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

Geometric Data calculated at B2PLYP=FULL/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	2.8031	3.7468	4.2364	3.7389	2.4863	1.4200	2.4548	1.0857	2.1363	3.3966	3.8887	4.6151	5.3209	4.6194	2.7122
C2	1.3755		1.4155	2.4207	4.2364	5.0636	4.8617	3.7389	2.4309	2.8167	2.1399	1.0845	2.1674	3.4089	4.8682	6.1237	5.8291	4.0814
C3	2.4207	1.4155		1.3755	3.7389	4.8617	5.0636	4.2364	2.8167	2.4309	3.4089	2.1674	1.0845	2.1399	4.0814	5.8291	6.1237	4.8682
C4	2.8031	2.4207	1.3755		2.4863	3.7389	4.2364	3.7468	2.4548	1.4200	3.8887	3.3966	2.1363	1.0857	2.7122	4.6194	5.3209	4.6151
C5	3.7468	4.2364	3.7389	2.4863		1.3755	2.4207	2.8031	2.4548	1.4200	4.6151	5.3209	4.6194	2.7122	1.0857	2.1363	3.3966	3.8887
C6	4.2364	5.0636	4.8617	3.7389	1.3755		1.4155	2.4207	2.8167	2.4309	4.8682	6.1237	5.8291	4.0814	2.1399	1.0845	2.1674	3.4089
C7	3.7389	4.8617	5.0636	4.2364	2.4207	1.4155		1.3755	2.4309	2.8167	4.0814	5.8291	6.1237	4.8682	3.4089	2.1674	1.0845	2.1399
C8	2.4863	3.7389	4.2364	3.7468	2.8031	2.4207	1.3755		1.4200	2.4548	2.7122	4.6194	5.3209	4.6151	3.8887	3.3966	2.1363	1.0857
C9	1.4200	2.4309	2.8167	2.4548	2.4548	2.8167	2.4309	1.4200		1.4305	2.1640	3.4148	3.9012	3.4350	3.4350	3.9012	3.4148	2.1640
C10	2.4548	2.8167	2.4309	1.4200	1.4200	2.4309	2.8167	2.4548	1.4305		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	4.6151	4.8682	4.0814	2.7122	2.1640	3.4350		2.4675	4.2969	4.9744	5.5604	5.9352	4.7804	2.4845
H12	2.1363	1.0845	2.1674	3.3966	5.3209	6.1237	5.8291	4.6194	3.4148	3.9012	2.4675		2.4877	4.2969	5.9352	7.1912	6.7472	4.7804
H13	3.3966	2.1674	1.0845	2.1363	4.6194	5.8291	6.1237	5.3209	3.9012	3.4148	4.2969	2.4877		2.4675	4.7804	6.7472	7.1912	5.9352
H14	3.8887	3.4089	2.1399	1.0857	2.7122	4.0814	4.8682	4.6151	3.4350	2.1640	4.9744	4.2969	2.4675		2.4845	4.7804	5.9352	5.5604
H15	4.6151	4.8682	4.0814	2.7122	1.0857	2.1399	3.4089	3.8887	3.4350	2.1640	5.5604	5.9352	4.7804	2.4845		2.4675	4.2969	4.9744
H16	5.3209	6.1237	5.8291	4.6194	2.1363	1.0845	2.1674	3.3966	3.9012	3.4148	5.9352	7.1912	6.7472	4.7804	2.4675		2.4877	4.2969
H17	4.6194	5.8291	6.1237	5.3209	3.3966	2.1674	1.0845	2.1363	3.4148	3.9012	4.7804	6.7472	7.1912	5.9352	4.2969	2.4877		2.4675
H18	2.7122	4.0814	4.8682	4.6151	3.8887	3.4089	2.1399	1.0857	2.1640	3.4350	2.4845	4.7804	5.9352	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	120.291	C1	C2	H12	120.086
C1	C9	C8	122.199	C1	C9	C10	118.901
C2	C1	C9	120.809	C2	C1	H11	120.338
C2	C3	C4	120.291	C2	C3	H13	119.623
C3	C2	H12	119.623	C3	C4	C10	120.809
C3	C4	H14	120.338	C4	C3	H13	120.086
C4	C10	C5	122.199	C4	C10	C9	118.901
C5	C6	C7	120.291	C5	C6	H16	120.086
C5	C10	C9	118.901	C6	C5	C10	120.809
C6	C5	H15	120.338	C6	C7	C8	120.291
C6	C7	H17	119.623	C7	C6	H16	119.623
C7	C8	C9	120.809	C7	C8	H18	120.338
C8	C7	H17	120.086	C8	C9	C10	118.901
C9	C1	H11	118.854	C9	C8	H18	118.854
C10	C4	H14	118.854	C10	C5	H15	118.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)