CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-594.866783
Energy at 298.15K	-594.879714
HF Energy	-593.875742
Nuclear repulsion energy	288.183621

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3020	21.11
2	A'	3124	2950	22.21
3	A'	3103	2931	39.41
4	A'	3101	2929	16.04
5	A'	3097	2925	0.41
6	A'	3083	2912	4.90
7	A'	2785	2630	1.92
8	A'	1539	1454	5.24
9	A'	1529	1444	0.61
10	A'	1518	1433	1.35
11	A'	1511	1427	0.98
12	A'	1509	1425	1.38
13	A'	1432	1353	2.40
14	A'	1413	1335	0.03
15	A'	1381	1305	8.65
16	A'	1317	1244	8.76
17	A'	1252	1183	14.28
18	A'	1157	1092	3.61
19	A'	1102	1041	0.07
20	A'	1089	1028	0.62
21	A'	1054	996	0.25
22	A'	928	876	0.79
23	A'	880	831	1.47
24	A'	778	734	2.48
25	A'	439	415	1.19
26	A'	350	330	0.30
27	A'	248	234	1.03
28	A'	113	107	0.98
29	A"	3195	3018	33.83
30	A"	3192	3015	8.09
31	A"	3162	2986	24.58
32	A"	3150	2975	1.25
33	A"	3130	2956	1.11
34	A"	1531	1446	6.46
35	A"	1349	1274	0.75
36	A"	1344	1269	0.07
37	A"	1301	1229	0.28
38	A"	1237	1169	0.11
39	A"	1096	1035	1.82
40	A"	974	920	0.02
41	A"	851	803	1.40
42	A"	768	725	0.04
43	A"	744	702	4.44
44	A"	257	243	0.06
45	A"	203	192	16.80
46	A"	148	139	1.50
47	A"	103	97	2.82
48	A"	66	62	1.78

Unscaled Zero Point Vibrational Energy (zpe) 35914.1 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 33920.9 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 MP2/6-31G(2df,p)

A	B	C
0.47673	0.02695	0.02613

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.397	1.663	0.000
H2	-3.633	1.153	0.000
C3	-1.498	0.078	0.000
H4	-1.773	-0.495	0.887
H5	-1.773	-0.495	-0.887
C6	0.000	0.362	0.000
H7	0.255	0.962	-0.879
H8	0.255	0.962	0.879
C9	0.820	-0.926	0.000
H10	0.557	-1.527	0.878
H11	0.557	-1.527	-0.878
C12	2.324	-0.664	0.000
H13	2.584	-0.063	0.876
H14	2.584	-0.063	-0.876
C15	3.138	-1.955	0.000
H16	2.912	-2.558	0.882
H17	2.912	-2.558	-0.882
H18	4.210	-1.753	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		1.3368	1.8226	2.4150	2.4150	2.7275	2.8807	2.8807	4.1297	4.4350	4.4350	5.2636	5.3443	5.3443	6.6127	6.8394	6.8394	7.4378
H2	1.3368		2.3908	2.6385	2.6385	3.7181	3.9908	3.9908	4.9146	5.0503	5.0503	6.2280	6.3955	6.3955	7.4503	7.5751	7.5751	8.3640
C3	1.8226	2.3908		1.0911	1.0911	1.5243	2.1510	2.1510	2.5259	2.7505	2.7505	3.8930	4.1774	4.1774	5.0618	5.2121	5.2121	5.9940
H4	2.4150	2.6385	1.0911		1.7738	2.1598	3.0586	2.4974	2.7745	2.5481	3.0994	4.1955	4.3790	4.7206	5.1999	5.1189	5.4158	6.1780
H5	2.4150	2.6385	1.0911	1.7738		2.1598	2.4974	3.0586	2.7745	3.0994	2.5481	4.1955	4.7206	4.3790	5.1999	5.4158	5.1189	6.1780
C6	2.7275	3.7181	1.5243	2.1598	2.1598		1.0945	1.0945	1.5268	2.1556	2.1556	2.5404	2.7618	2.7618	3.9007	4.2167	4.2167	4.7112
H7	2.8807	3.9908	2.1510	3.0586	2.4974	1.0945		1.7577	2.1579	3.0611	2.5070	2.7743	3.0913	2.5447	4.1944	4.7484	4.4100	4.8767
H8	2.8807	3.9908	2.1510	2.4974	3.0586	1.0945	1.7577		2.1579	2.5070	3.0611	2.7743	2.5447	3.0913	4.1944	4.4100	4.7484	4.8767
C9	4.1297	4.9146	2.5259	2.7745	2.7745	1.5268	2.1579	2.1579		1.0957	1.0957	1.5265	2.1508	2.1508	2.5360	2.7955	2.7955	3.4892
H10	4.4350	5.0503	2.7505	2.5481	3.0994	2.1556	3.0611	2.5070	1.0957		1.7552	2.1535	2.5010	3.0547	2.7599	2.5708	3.1151	3.7641
H11	4.4350	5.0503	2.7505	3.0994	2.5481	2.1556	2.5070	3.0611	1.0957	1.7552		2.1535	3.0547	2.5010	2.7599	3.1151	2.5708	3.7641
C12	5.2636	6.2280	3.8930	4.1955	4.1955	2.5404	2.7743	2.7743	1.5265	2.1535	2.1535		1.0943	1.0943	1.5262	2.1702	2.1702	2.1776
H13	5.3443	6.3955	4.1774	4.3790	4.7206	2.7618	3.0913	2.5447	2.1508	2.5010	3.0547	1.0943		1.7526	2.1578	2.5170	3.0701	2.5033
H14	5.3443	6.3955	4.1774	4.7206	4.3790	2.7618	2.5447	3.0913	2.1508	3.0547	2.5010	1.0943	1.7526		2.1578	3.0701	2.5170	2.5033
C15	6.6127	7.4503	5.0618	5.1999	5.1999	3.9007	4.1944	4.1944	2.5360	2.7599	2.7599	1.5262	2.1578	2.1578		1.0919	1.0919	1.0911
H16	6.8394	7.5751	5.2121	5.1189	5.4158	4.2167	4.7484	4.4100	2.7955	2.5708	3.1151	2.1702	2.5170	3.0701	1.0919		1.7632	1.7643
H17	6.8394	7.5751	5.2121	5.4158	5.1189	4.2167	4.4100	4.7484	2.7955	3.1151	2.5708	2.1702	3.0701	2.5170	1.0919	1.7632		1.7643
H18	7.4378	8.3640	5.9940	6.1780	6.1780	4.7112	4.8767	4.8767	3.4892	3.7641	3.7641	2.1776	2.5033	2.5033	1.0911	1.7643	1.7643

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	109.384	S1	C3	H5	109.384
S1	C3	C6	108.837	H2	S1	C3	97.158
C3	C6	H7	109.347	C3	C6	H8	109.347
C3	C6	C9	111.755	H4	C3	H5	108.746
H4	C3	C6	110.237	H5	C3	C6	110.237
C6	C9	H10	109.465	C6	C9	H11	109.465
C6	C9	C12	112.614	H7	C6	H8	106.837
H7	C6	C9	109.714	H8	C6	C9	109.714
C9	C12	H13	109.192	C9	C12	H14	109.192
C9	C12	C15	112.354	H10	C9	H11	106.452
H10	C9	C12	109.328	H11	C9	C12	109.328
C12	C15	H16	110.890	C12	C15	H17	110.890
C12	C15	H18	111.531	H13	C12	H14	106.406
H13	C12	C15	109.759	H14	C12	C15	109.759
H16	C15	H17	107.683	H16	C15	H18	107.843
H17	C15	H18	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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