CCCBDB calculation results Page

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

Energy calculated at MP4/TZVP

	hartrees
Energy at 0K	-384.941576
Energy at 298.15K
HF Energy	-383.461896
Nuclear repulsion energy	456.605397

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 MP4/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3208	3089
2	A_g	3177	3059
3	A_g	1601	1541
4	A_g	1484	1429
5	A_g	1406	1354
6	A_g	1182	1138
7	A_g	1038	999
8	A_g	765	737
9	A_g	513	494
10	A_u	686	661
11	A_u	581	560
12	A_u	211i	203i
13	A_u	1490i	1434i
14	B_1g	663	638
15	B_1g	555	535
16	B_1g	348i	335i
17	B_1u	3193	3075
18	B_1u	3172	3055
19	B_1u	1621	1561
20	B_1u	1409	1357
21	B_1u	1280	1233
22	B_1u	1138	1096
23	B_1u	793	764
24	B_1u	352	339
25	B_2g	709	683
26	B_2g	568	547
27	B_2g	699i	673i
28	B_2g	2383i	2295i
29	B_2u	3207	3088
30	B_2u	3175	3057
31	B_2u	1539	1482
32	B_2u	1394	1342
33	B_2u	1229	1183
34	B_2u	1171	1128
35	B_2u	1024	986
36	B_2u	620	597
37	B_3g	3193	3075
38	B_3g	3171	3054
39	B_3g	1662	1600
40	B_3g	1479	1424
41	B_3g	1257	1210
42	B_3g	1166	1122
43	B_3g	919	885
44	B_3g	504	485
45	B_3u	681	656
46	B_3u	553	533
47	B_3u	212i	204i
48	B_3u	640i	616i

Unscaled Zero Point Vibrational Energy (zpe) 26526.7 cm^-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 25542.5 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 MP4/TZVP

A	B	C
0.10364	0.04094	0.02935

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

Geometric Data calculated at MP4/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.246	1.406
C2	2.437	0.710
C3	2.437	-0.710
C4	1.246	-1.406
C5	-1.246	-1.406
C6	-2.437	-0.710
C7	-2.437	0.710
C8	-1.246	1.406
C9	0.000	0.715
C10	0.000	-0.715
H11	1.242	2.493
H12	3.381	1.246
H13	3.381	-1.246
H14	1.242	-2.493
H15	-1.242	-2.493
H16	-3.381	-1.246
H17	-3.381	1.246
H18	-1.242	2.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3795	2.4280	2.8117	3.7566	4.2469	3.7476	2.4913	1.4242	2.4599	1.0872	2.1409	3.4046	3.8989	4.6250	5.3325	4.6290	2.7150
C2	1.3795		1.4198	2.4280	4.2469	5.0761	4.8735	3.7476	2.4367	2.8230	2.1463	1.0856	2.1719	3.4185	4.8779	6.1374	5.8420	4.0883
C3	2.4280	1.4198		1.3795	3.7476	4.8735	5.0761	4.2469	2.8230	2.4367	3.4185	2.1719	1.0856	2.1463	4.0883	5.8420	6.1374	4.8779
C4	2.8117	2.4280	1.3795		2.4913	3.7476	4.2469	3.7566	2.4599	1.4242	3.8989	3.4046	2.1409	1.0872	2.7150	4.6290	5.3325	4.6250
C5	3.7566	4.2469	3.7476	2.4913		1.3795	2.4280	2.8117	2.4599	1.4242	4.6250	5.3325	4.6290	2.7150	1.0872	2.1409	3.4046	3.8989
C6	4.2469	5.0761	4.8735	3.7476	1.3795		1.4198	2.4280	2.8230	2.4367	4.8779	6.1374	5.8420	4.0883	2.1463	1.0856	2.1719	3.4185
C7	3.7476	4.8735	5.0761	4.2469	2.4280	1.4198		1.3795	2.4367	2.8230	4.0883	5.8420	6.1374	4.8779	3.4185	2.1719	1.0856	2.1463
C8	2.4913	3.7476	4.2469	3.7566	2.8117	2.4280	1.3795		1.4242	2.4599	2.7150	4.6290	5.3325	4.6250	3.8989	3.4046	2.1409	1.0872
C9	1.4242	2.4367	2.8230	2.4599	2.4599	2.8230	2.4367	1.4242		1.4308	2.1687	3.4220	3.9085	3.4405	3.4405	3.9085	3.4220	2.1687
C10	2.4599	2.8230	2.4367	1.4242	1.4242	2.4367	2.8230	2.4599	1.4308		3.4405	3.9085	3.4220	2.1687	2.1687	3.4220	3.9085	3.4405
H11	1.0872	2.1463	3.4185	3.8989	4.6250	4.8779	4.0883	2.7150	2.1687	3.4405		2.4754	4.3075	4.9861	5.5708	5.9458	4.7880	2.4844
H12	2.1409	1.0856	2.1719	3.4046	5.3325	6.1374	5.8420	4.6290	3.4220	3.9085	2.4754		2.4924	4.3075	5.9458	7.2060	6.7613	4.7880
H13	3.4046	2.1719	1.0856	2.1409	4.6290	5.8420	6.1374	5.3325	3.9085	3.4220	4.3075	2.4924		2.4754	4.7880	6.7613	7.2060	5.9458
H14	3.8989	3.4185	2.1463	1.0872	2.7150	4.0883	4.8779	4.6250	3.4405	2.1687	4.9861	4.3075	2.4754		2.4844	4.7880	5.9458	5.5708
H15	4.6250	4.8779	4.0883	2.7150	1.0872	2.1463	3.4185	3.8989	3.4405	2.1687	5.5708	5.9458	4.7880	2.4844		2.4754	4.3075	4.9861
H16	5.3325	6.1374	5.8420	4.6290	2.1409	1.0856	2.1719	3.4046	3.9085	3.4220	5.9458	7.2060	6.7613	4.7880	2.4754		2.4924	4.3075
H17	4.6290	5.8420	6.1374	5.3325	3.4046	2.1719	1.0856	2.1409	3.4220	3.9085	4.7880	6.7613	7.2060	5.9458	4.3075	2.4924		2.4754
H18	2.7150	4.0883	4.8779	4.6250	3.8989	3.4185	2.1463	1.0872	2.1687	3.4405	2.4844	4.7880	5.9458	5.5708	4.9861	4.3075	2.4754

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	120.101
C1	C9	C8	122.003	C1	C9	C10	118.999
C2	C1	C9	120.705	C2	C1	H11	120.478
C2	C3	C4	120.296	C2	C3	H13	119.602
C3	C2	H12	119.602	C3	C4	C10	120.705
C3	C4	H14	120.478	C4	C3	H13	120.101
C4	C10	C5	122.003	C4	C10	C9	118.999
C5	C6	C7	120.296	C5	C6	H16	120.101
C5	C10	C9	118.999	C6	C5	C10	120.705
C6	C5	H15	120.478	C6	C7	C8	120.296
C6	C7	H17	119.602	C7	C6	H16	119.602
C7	C8	C9	120.705	C7	C8	H18	120.478
C8	C7	H17	120.101	C8	C9	C10	118.999
C9	C1	H11	118.817	C9	C8	H18	118.817
C10	C4	H14	118.817	C10	C5	H15	118.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP4/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: MP4/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)