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	-385.627634
Energy at 298.15K
HF Energy	-385.119020
Nuclear repulsion energy	457.762755

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	3212	3212	0.00
2	A_g	3186	3186	0.00
3	A_g	1620	1620	0.00
4	A_g	1494	1494	0.00
5	A_g	1419	1419	0.00
6	A_g	1187	1187	0.00
7	A_g	1049	1049	0.00
8	A_g	775	775	0.00
9	A_g	520	520	0.00
10	A_u	944	944	0.00
11	A_u	837	837	0.00
12	A_u	583	583	0.00
13	A_u	184	184	0.00
14	B_1g	935	935	0.00
15	B_1g	723	723	0.00
16	B_1g	384	384	0.00
17	B_1u	3199	3199	57.43
18	B_1u	3181	3181	7.70
19	B_1u	1642	1642	4.86
20	B_1u	1421	1421	5.35
21	B_1u	1290	1290	7.56
22	B_1u	1151	1151	4.14
23	B_1u	808	808	0.17
24	B_1u	363	363	1.29
25	B_2g	958	958	0.00
26	B_2g	854	854	0.00
27	B_2g	604	604	0.00
28	B_2g	462	462	0.00
29	B_2u	3211	3211	46.14
30	B_2u	3183	3183	0.53
31	B_2u	1555	1555	8.70
32	B_2u	1409	1409	1.39
33	B_2u	1241	1241	1.48
34	B_2u	1176	1176	0.71
35	B_2u	1038	1038	6.12
36	B_2u	633	633	3.49
37	B_3g	3198	3198	0.00
38	B_3g	3179	3179	0.00
39	B_3g	1680	1680	0.00
40	B_3g	1494	1494	0.00
41	B_3g	1271	1271	0.00
42	B_3g	1174	1174	0.00
43	B_3g	948	948	0.00
44	B_3g	516	516	0.00
45	B_3u	945	945	1.13
46	B_3u	788	788	118.95
47	B_3u	473	473	19.63
48	B_3u	170	170	2.63

Unscaled Zero Point Vibrational Energy (zpe) 32132.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32132.5 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
0.10421	0.04114	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	1.240	2.486
H12	3.373	1.243
H13	3.373	-1.243
H14	1.240	-2.486
H15	-1.240	-2.486
H16	-3.373	-1.243
H17	-3.373	1.243
H18	-1.240	2.486

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3754	2.4207	2.8032	3.7468	4.2362	3.7386	2.4861	1.4200	2.4547	1.0849	2.1358	3.3957	3.8881	4.6134	5.3199	4.6187	2.7099
C2	1.3754		1.4156	2.4207	4.2362	5.0631	4.8612	3.7386	2.4306	2.8164	2.1403	1.0837	2.1665	3.4089	4.8660	6.1226	5.8281	4.0790
C3	2.4207	1.4156		1.3754	3.7386	4.8612	5.0631	4.2362	2.8164	2.4306	3.4089	2.1665	1.0837	2.1403	4.0790	5.8281	6.1226	4.8660
C4	2.8032	2.4207	1.3754		2.4861	3.7386	4.2362	3.7468	2.4547	1.4200	3.8881	3.3957	2.1358	1.0849	2.7099	4.6187	5.3199	4.6134
C5	3.7468	4.2362	3.7386	2.4861		1.3754	2.4207	2.8032	2.4547	1.4200	4.6134	5.3199	4.6187	2.7099	1.0849	2.1358	3.3957	3.8881
C6	4.2362	5.0631	4.8612	3.7386	1.3754		1.4156	2.4207	2.8164	2.4306	4.8660	6.1226	5.8281	4.0790	2.1403	1.0837	2.1665	3.4089
C7	3.7386	4.8612	5.0631	4.2362	2.4207	1.4156		1.3754	2.4306	2.8164	4.0790	5.8281	6.1226	4.8660	3.4089	2.1665	1.0837	2.1403
C8	2.4861	3.7386	4.2362	3.7468	2.8032	2.4207	1.3754		1.4200	2.4547	2.7099	4.6187	5.3199	4.6134	3.8881	3.3957	2.1358	1.0849
C9	1.4200	2.4306	2.8164	2.4547	2.4547	2.8164	2.4306	1.4200		1.4302	2.1624	3.4140	3.9001	3.4334	3.4334	3.9001	3.4140	2.1624
C10	2.4547	2.8164	2.4306	1.4200	1.4200	2.4306	2.8164	2.4547	1.4302		3.4334	3.9001	3.4140	2.1624	2.1624	3.4140	3.9001	3.4334
H11	1.0849	2.1403	3.4089	3.8881	4.6134	4.8660	4.0790	2.7099	2.1624	3.4334		2.4687	4.2963	4.9730	5.5572	5.9321	4.7777	2.4804
H12	2.1358	1.0837	2.1665	3.3957	5.3199	6.1226	5.8281	4.6187	3.4140	3.9001	2.4687		2.4862	4.2963	5.9321	7.1894	6.7458	4.7777
H13	3.3957	2.1665	1.0837	2.1358	4.6187	5.8281	6.1226	5.3199	3.9001	3.4140	4.2963	2.4862		2.4687	4.7777	6.7458	7.1894	5.9321
H14	3.8881	3.4089	2.1403	1.0849	2.7099	4.0790	4.8660	4.6134	3.4334	2.1624	4.9730	4.2963	2.4687		2.4804	4.7777	5.9321	5.5572
H15	4.6134	4.8660	4.0790	2.7099	1.0849	2.1403	3.4089	3.8881	3.4334	2.1624	5.5572	5.9321	4.7777	2.4804		2.4687	4.2963	4.9730
H16	5.3199	6.1226	5.8281	4.6187	2.1358	1.0837	2.1665	3.3957	3.9001	3.4140	5.9321	7.1894	6.7458	4.7777	2.4687		2.4862	4.2963
H17	4.6187	5.8281	6.1226	5.3199	3.3957	2.1665	1.0837	2.1358	3.4140	3.9001	4.7777	6.7458	7.1894	5.9321	4.2963	2.4862		2.4687
H18	2.7099	4.0790	4.8660	4.6134	3.8881	3.4089	2.1403	1.0849	2.1624	3.4334	2.4804	4.7777	5.9321	5.5572	4.9730	4.2963	2.4687

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.296	C1	C2	H12	120.106
C1	C9	C8	122.176	C1	C9	C10	118.912
C2	C1	C9	120.792	C2	C1	H11	120.446
C2	C3	C4	120.296	C2	C3	H13	119.599
C3	C2	H12	119.599	C3	C4	C10	120.792
C3	C4	H14	120.446	C4	C3	H13	120.106
C4	C10	C5	122.176	C4	C10	C9	118.912
C5	C6	C7	120.296	C5	C6	H16	120.106
C5	C10	C9	118.912	C6	C5	C10	120.792
C6	C5	H15	120.446	C6	C7	C8	120.296
C6	C7	H17	119.599	C7	C6	H16	119.599
C7	C8	C9	120.792	C7	C8	H18	120.446
C8	C7	H17	120.106	C8	C9	C10	118.912
C9	C1	H11	118.761	C9	C8	H18	118.761
C10	C4	H14	118.761	C10	C5	H15	118.761

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)