CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-384.754582
Energy at 298.15K	-384.762844
HF Energy	-383.381261
Nuclear repulsion energy	454.658298

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3236	0.00
2	A_g	3208	3208	0.00
3	A_g	1661	1661	0.00
4	A_g	1500	1500	0.00
5	A_g	1445	1445	0.00
6	A_g	1181	1181	0.00
7	A_g	1053	1053	0.00
8	A_g	783	783	0.00
9	A_g	517	517	0.00
10	A_u	964	964	0.00
11	A_u	852	852	0.00
12	A_u	583	583	0.00
13	A_u	186	186	0.00
14	B_1g	957	957	0.00
15	B_1g	734	734	0.00
16	B_1g	385	385	0.00
17	B_1u	3222	3222	53.56
18	B_1u	3202	3202	4.01
19	B_1u	1677	1677	3.89
20	B_1u	1418	1418	4.54
21	B_1u	1286	1286	6.45
22	B_1u	1149	1149	3.15
23	B_1u	802	802	0.31
24	B_1u	360	360	1.04
25	B_2g	975	975	0.00
26	B_2g	869	869	0.00
27	B_2g	641	641	0.00
28	B_2g	464	464	0.00
29	B_2u	3235	3235	40.54
30	B_2u	3205	3205	0.95
31	B_2u	1572	1572	6.70
32	B_2u	1399	1399	1.21
33	B_2u	1228	1228	0.91
34	B_2u	1151	1151	1.47
35	B_2u	1035	1035	3.74
36	B_2u	624	624	3.84
37	B_3g	3221	3221	0.00
38	B_3g	3200	3200	0.00
39	B_3g	1722	1722	0.00
40	B_3g	1503	1503	0.00
41	B_3g	1266	1266	0.00
42	B_3g	1174	1174	0.00
43	B_3g	940	940	0.00
44	B_3g	514	514	0.00
45	B_3u	967	967	1.08
46	B_3u	800	800	93.33
47	B_3u	479	479	17.22
48	B_3u	171	171	2.15

Unscaled Zero Point Vibrational Energy (zpe) 32357.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32357.5 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 CCSD=FULL/cc-pVDZ

A	B	C
0.10290	0.04057	0.02910

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.252	1.410
C2	2.447	0.715
C3	2.447	-0.715
C4	1.252	-1.410
C5	-1.252	-1.410
C6	-2.447	-0.715
C7	-2.447	0.715
C8	-1.252	1.410
C9	0.000	0.714
C10	0.000	-0.714
H11	1.247	2.506
H12	3.398	1.256
H13	3.398	-1.256
H14	1.247	-2.506
H15	-1.247	-2.506
H16	-3.398	-1.256
H17	-3.398	1.256
H18	-1.247	2.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3819	2.4372	2.8198	3.7717	4.2659	3.7640	2.5049	1.4328	2.4657	1.0956	2.1515	3.4222	3.9154	4.6453	5.3607	4.6534	2.7292
C2	1.3819		1.4293	2.4372	4.2659	5.0980	4.8936	3.7640	2.4468	2.8334	2.1555	1.0948	2.1883	3.4363	4.9005	6.1684	5.8702	4.1052
C3	2.4372	1.4293		1.3819	3.7640	4.8936	5.0980	4.2659	2.8334	2.4468	3.4363	2.1883	1.0948	2.1555	4.1052	5.8702	6.1684	4.9005
C4	2.8198	2.4372	1.3819		2.5049	3.7640	4.2659	3.7717	2.4657	1.4328	3.9154	3.4222	2.1515	1.0956	2.7292	4.6534	5.3607	4.6453
C5	3.7717	4.2659	3.7640	2.5049		1.3819	2.4372	2.8198	2.4657	1.4328	4.6453	5.3607	4.6534	2.7292	1.0956	2.1515	3.4222	3.9154
C6	4.2659	5.0980	4.8936	3.7640	1.3819		1.4293	2.4372	2.8334	2.4468	4.9005	6.1684	5.8702	4.1052	2.1555	1.0948	2.1883	3.4363
C7	3.7640	4.8936	5.0980	4.2659	2.4372	1.4293		1.3819	2.4468	2.8334	4.1052	5.8702	6.1684	4.9005	3.4363	2.1883	1.0948	2.1555
C8	2.5049	3.7640	4.2659	3.7717	2.8198	2.4372	1.3819		1.4328	2.4657	2.7292	4.6534	5.3607	4.6453	3.9154	3.4222	2.1515	1.0956
C9	1.4328	2.4468	2.8334	2.4657	2.4657	2.8334	2.4468	1.4328		1.4281	2.1828	3.4413	3.9281	3.4527	3.4527	3.9281	3.4413	2.1828
C10	2.4657	2.8334	2.4468	1.4328	1.4328	2.4468	2.8334	2.4657	1.4281		3.4527	3.9281	3.4413	2.1828	2.1828	3.4413	3.9281	3.4527
H11	1.0956	2.1555	3.4363	3.9154	4.6453	4.9005	4.1052	2.7292	2.1828	3.4527		2.4879	4.3331	5.0110	5.5975	5.9774	4.8108	2.4944
H12	2.1515	1.0948	2.1883	3.4222	5.3607	6.1684	5.8702	4.6534	3.4413	3.9281	2.4879		2.5117	4.3331	5.9774	7.2461	6.7968	4.8108
H13	3.4222	2.1883	1.0948	2.1515	4.6534	5.8702	6.1684	5.3607	3.9281	3.4413	4.3331	2.5117		2.4879	4.8108	6.7968	7.2461	5.9774
H14	3.9154	3.4363	2.1555	1.0956	2.7292	4.1052	4.9005	4.6453	3.4527	2.1828	5.0110	4.3331	2.4879		2.4944	4.8108	5.9774	5.5975
H15	4.6453	4.9005	4.1052	2.7292	1.0956	2.1555	3.4363	3.9154	3.4527	2.1828	5.5975	5.9774	4.8108	2.4944		2.4879	4.3331	5.0110
H16	5.3607	6.1684	5.8702	4.6534	2.1515	1.0948	2.1883	3.4222	3.9281	3.4413	5.9774	7.2461	6.7968	4.8108	2.4879		2.5117	4.3331
H17	4.6534	5.8702	6.1684	5.3607	3.4222	2.1883	1.0948	2.1515	3.4413	3.9281	4.8108	6.7968	7.2461	5.9774	4.3331	2.5117		2.4879
H18	2.7292	4.1052	4.9005	4.6453	3.9154	3.4363	2.1555	1.0956	2.1828	3.4527	2.4944	4.8108	5.9774	5.5975	5.0110	4.3331	2.4879

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.205	C1	C2	H12	120.168
C1	C9	C8	121.891	C1	C9	C10	119.055
C2	C1	C9	120.741	C2	C1	H11	120.481
C2	C3	C4	120.205	C2	C3	H13	119.627
C3	C2	H12	119.627	C3	C4	C10	120.741
C3	C4	H14	120.481	C4	C3	H13	120.168
C4	C10	C5	121.891	C4	C10	C9	119.055
C5	C6	C7	120.205	C5	C6	H16	120.168
C5	C10	C9	119.055	C6	C5	C10	120.741
C6	C5	H15	120.481	C6	C7	C8	120.205
C6	C7	H17	119.627	C7	C6	H16	119.627
C7	C8	C9	120.741	C7	C8	H18	120.481
C8	C7	H17	120.168	C8	C9	C10	119.055
C9	C1	H11	118.779	C9	C8	H18	118.779
C10	C4	H14	118.779	C10	C5	H15	118.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)