CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-594.829342
Energy at 298.15K	-594.842180
HF Energy	-593.928842
Nuclear repulsion energy	287.989330

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3004	32.64
2	A'	3107	2945	34.40
3	A'	3082	2921	52.07
4	A'	3078	2918	26.79
5	A'	3076	2916	3.09
6	A'	3062	2903	7.66
7	A'	2775	2630	7.15
8	A'	1533	1453	7.50
9	A'	1523	1444	0.06
10	A'	1514	1435	2.55
11	A'	1511	1432	0.02
12	A'	1508	1429	0.17
13	A'	1437	1362	3.73
14	A'	1431	1356	0.02
15	A'	1403	1330	11.50
16	A'	1341	1271	14.30
17	A'	1270	1204	12.16
18	A'	1164	1103	2.61
19	A'	1103	1046	0.07
20	A'	1091	1034	0.65
21	A'	1054	999	0.34
22	A'	928	879	0.34
23	A'	881	835	1.95
24	A'	771	731	1.87
25	A'	444	421	1.09
26	A'	352	334	0.31
27	A'	251	238	1.05
28	A'	114	108	0.99
29	A"	3173	3008	28.69
30	A"	3166	3001	45.15
31	A"	3138	2975	29.52
32	A"	3125	2962	2.86
33	A"	3105	2943	1.51
34	A"	1522	1443	7.22
35	A"	1348	1278	1.10
36	A"	1343	1273	0.19
37	A"	1306	1238	0.20
38	A"	1246	1181	0.37
39	A"	1104	1047	2.41
40	A"	984	933	0.09
41	A"	867	822	0.79
42	A"	790	749	0.18
43	A"	759	719	2.09
44	A"	248	235	0.01
45	A"	159	151	7.84
46	A"	127	120	6.99
47	A"	92	88	3.86
48	A"	56	53	3.93

Unscaled Zero Point Vibrational Energy (zpe) 35815.7 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 33949.7 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 MP2/TZVP

A	B	C
0.47905	0.02686	0.02605

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.578	1.292	0.000
H2	-3.603	0.846	0.000
C3	-1.467	-0.004	0.000
H4	-1.654	-0.614	0.906
H5	-1.654	-0.614	-0.906
C6	0.000	0.423	0.000
H7	0.194	1.035	-0.865
H8	0.194	1.035	0.865
C9	0.908	-0.803	0.000
H10	0.714	-1.410	0.886
H11	0.714	-1.410	-0.886
C12	2.378	-0.379	0.000
H13	2.584	0.210	0.891
H14	2.584	0.210	-0.891
C15	3.289	-1.606	0.000
H16	3.098	-2.219	0.864
H17	3.098	-2.219	-0.864
H18	4.335	-1.298	0.000

Atom - Atom Distances (Å)

	S1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
S1		1.1176	1.7072	2.3037	2.3037	2.7205	2.9146	2.9146	4.0666	4.3496	4.3496	5.2295	5.3482	5.3482	6.5435	6.7295	6.7295	7.3817
H2	1.1176		2.2994	2.5983	2.5983	3.6277	3.8983	3.8983	4.8026	4.9507	4.9507	6.1046	6.2825	6.2825	7.3152	7.4190	7.4190	8.2220
C3	1.7072	2.2994		1.1085	1.1085	1.5275	2.1413	2.1413	2.5050	2.7413	2.7413	3.8623	4.1526	4.1526	5.0181	5.1464	5.1464	5.9437
H4	2.3037	2.5983	1.1085		1.8126	2.1526	3.0453	2.4776	2.7241	2.4987	3.0747	4.1393	4.3175	4.6767	5.1228	5.0159	5.3191	6.0956
H5	2.3037	2.5983	1.1085	1.8126		2.1526	2.4776	3.0453	2.7241	3.0747	2.4987	4.1393	4.6767	4.3175	5.1228	5.3191	5.0159	6.0956
C6	2.7205	3.6277	1.5275	2.1526	2.1526		1.0775	1.0775	1.5253	2.1566	2.1566	2.5090	2.7412	2.7412	3.8643	4.1620	4.1620	4.6636
H7	2.9146	3.8983	2.1413	3.0453	2.4776	1.0775		1.7297	2.1538	3.0517	2.4999	2.7419	3.0784	2.5285	4.1602	4.6922	4.3620	4.8313
H8	2.9146	3.8983	2.1413	2.4776	3.0453	1.0775	1.7297		2.1538	2.4999	3.0517	2.7419	2.5285	3.0784	4.1602	4.3620	4.6922	4.8313
C9	4.0666	4.8026	2.5050	2.7241	2.7241	1.5253	2.1538	2.1538		1.0904	1.0904	1.5300	2.1519	2.1519	2.5131	2.7475	2.7475	3.4625
H10	4.3496	4.9507	2.7413	2.4987	3.0747	2.1566	3.0517	2.4999	1.0904		1.7710	2.1478	2.4736	3.0456	2.7299	2.5173	3.0656	3.7287
H11	4.3496	4.9507	2.7413	3.0747	2.4987	2.1566	2.4999	3.0517	1.0904	1.7710		2.1478	3.0456	2.4736	2.7299	3.0656	2.5173	3.7287
C12	5.2295	6.1046	3.8623	4.1393	4.1393	2.5090	2.7419	2.7419	1.5300	2.1478	2.1478		1.0882	1.0882	1.5286	2.1570	2.1570	2.1621
H13	5.3482	6.2825	4.1526	4.3175	4.6767	2.7412	3.0784	2.5285	2.1519	2.4736	3.0456	1.0882		1.7825	2.1428	2.4837	3.0414	2.4772
H14	5.3482	6.2825	4.1526	4.6767	4.3175	2.7412	2.5285	3.0784	2.1519	3.0456	2.4736	1.0882	1.7825		2.1428	3.0414	2.4837	2.4772
C15	6.5435	7.3152	5.0181	5.1228	5.1228	3.8643	4.1602	4.1602	2.5131	2.7299	2.7299	1.5286	2.1428	2.1428		1.0770	1.0770	1.0899
H16	6.7295	7.4190	5.1464	5.0159	5.3191	4.1620	4.6922	4.3620	2.7475	2.5173	3.0656	2.1570	2.4837	3.0414	1.0770		1.7286	1.7679
H17	6.7295	7.4190	5.1464	5.3191	5.0159	4.1620	4.3620	4.6922	2.7475	3.0656	2.5173	2.1570	3.0414	2.4837	1.0770	1.7286		1.7679
H18	7.3817	8.2220	5.9437	6.0956	6.0956	4.6636	4.8313	4.8313	3.4625	3.7287	3.7287	2.1621	2.4772	2.4772	1.0899	1.7679	1.7679

picture of 1-Pentanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H4	107.905	S1	C3	H5	107.905
S1	C3	C6	114.384	H2	S1	C3	107.121
C3	C6	H7	109.357	C3	C6	H8	109.357
C3	C6	C9	110.286	H4	C3	H5	109.689
H4	C3	C6	108.451	H5	C3	C6	108.451
C6	C9	H10	109.957	C6	C9	H11	109.957
C6	C9	C12	110.411	H7	C6	H8	106.762
H7	C6	C9	110.502	H8	C6	C9	110.502
C9	C12	H13	109.397	C9	C12	H14	109.397
C9	C12	C15	110.503	H10	C9	H11	108.599
H10	C9	C12	108.939	H11	C9	C12	108.939
C12	C15	H16	110.559	C12	C15	H17	110.559
C12	C15	H18	110.200	H13	C12	H14	109.975
H13	C12	C15	108.778	H14	C12	C15	108.778
H16	C15	H17	106.745	H16	C15	H18	109.352
H17	C15	H18	109.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)

using model chemistry: MP2/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 C5H12S (1-Pentanethiol)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)