CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-45.184463
Energy at 298.15K	-45.197359
HF Energy	-44.374601
Nuclear repulsion energy	147.000095

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3012	49.00
2	A'	3148	2999	78.74
3	A'	3141	2993	1.23
4	A'	3069	2924	30.93
5	A'	3054	2910	13.95
6	A'	3044	2901	25.26
7	A'	2712	2584	7.05
8	A'	1554	1480	17.42
9	A'	1544	1471	8.76
10	A'	1521	1449	0.49
11	A'	1512	1440	5.01
12	A'	1465	1396	9.93
13	A'	1434	1367	10.23
14	A'	1352	1288	18.58
15	A'	1311	1249	8.02
16	A'	1253	1194	14.04
17	A'	1073	1023	0.15
18	A'	983	937	0.84
19	A'	964	919	0.49
20	A'	898	856	5.80
21	A'	799	761	2.58
22	A'	712	679	0.07
23	A'	459	438	1.82
24	A'	397	378	0.48
25	A'	326	311	0.25
26	A'	269	256	0.05
27	A'	208	198	1.41
28	A"	3158	3009	8.22
29	A"	3145	2997	58.93
30	A"	3140	2992	0.09
31	A"	3136	2988	0.15
32	A"	3050	2906	35.46
33	A"	1543	1470	7.12
34	A"	1519	1447	0.12
35	A"	1513	1441	0.16
36	A"	1439	1371	14.15
37	A"	1334	1271	0.11
38	A"	1173	1118	2.47
39	A"	1069	1018	1.33
40	A"	972	926	0.02
41	A"	966	921	0.17
42	A"	906	864	2.00
43	A"	416	397	0.06
44	A"	344	328	0.10
45	A"	279	266	0.00
46	A"	220	210	0.59
47	A"	151	144	14.84
48	A"	44	42	11.70

Unscaled Zero Point Vibrational Energy (zpe) 35440.1 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 33767.3 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/CEP-121G*

A	B	C
0.14399	0.05689	0.05653

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.470	0.000
C2	-0.991	1.651	0.000
H3	-0.448	2.604	0.000
S4	0.205	-2.338	0.000
H5	-0.827	-3.210	0.000
C6	-0.845	-0.821	0.000
C7	0.878	0.549	1.262
C8	0.878	0.549	-1.262
H9	-1.483	-0.833	0.892
H10	-1.483	-0.833	-0.892
H11	1.401	1.513	1.296
H12	1.401	1.513	-1.296
H13	1.630	-0.246	1.284
H14	1.630	-0.246	-1.284
H15	0.266	0.460	2.168
H16	0.266	0.460	-2.168
H17	-1.633	1.627	-0.889
H18	-1.633	1.627	0.889

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5412	2.1802	2.8160	3.7721	1.5429	1.5392	1.5392	2.1667	2.1667	2.1752	2.1752	2.1952	2.1952	2.1847	2.1847	2.1903	2.1903
C2	1.5412		1.0970	4.1644	4.8635	2.4756	2.5094	2.5094	2.6848	2.6848	2.7241	2.7241	3.4808	3.4808	2.7748	2.7748	1.0974	1.0974
H3	2.1802	1.0970		4.9851	5.8263	3.4475	2.7514	2.7514	3.6988	3.6988	2.5077	2.5077	3.7535	3.7535	3.1316	3.1316	1.7749	1.7749
S4	2.8160	4.1644	4.9851		1.3510	1.8455	3.2225	3.2225	2.4312	2.4312	4.2363	4.2363	2.8386	2.8386	3.5409	3.5409	4.4604	4.4604
H5	3.7721	4.8635	5.8263	1.3510		2.3894	4.3167	4.3167	2.6221	2.6221	5.3811	5.3811	4.0587	4.0587	4.4010	4.4010	4.9839	4.9839
C6	1.5429	2.4756	3.4475	1.8455	2.3894		2.5375	2.5375	1.0969	1.0969	3.4890	3.4890	2.8471	2.8471	2.7528	2.7528	2.7210	2.7210
C7	1.5392	2.5094	2.7514	3.2225	4.3167	2.5375		2.5232	2.7611	3.4823	1.0971	2.7830	1.0951	2.7707	1.0976	3.4853	3.4778	2.7582
C8	1.5392	2.5094	2.7514	3.2225	4.3167	2.5375	2.5232		3.4823	2.7611	2.7830	1.0971	2.7707	1.0951	3.4853	1.0976	2.7582	3.4778
H9	2.1667	2.6848	3.6988	2.4312	2.6221	1.0969	2.7611	3.4823		1.7845	3.7401	4.3144	3.1925	3.8436	2.5223	3.7551	3.0414	2.4649
H10	2.1667	2.6848	3.6988	2.4312	2.6221	1.0969	3.4823	2.7611	1.7845		4.3144	3.7401	3.8436	3.1925	3.7551	2.5223	2.4649	3.0414
H11	2.1752	2.7241	2.5077	4.2363	5.3811	3.4890	1.0971	2.7830	3.7401	4.3144		2.5924	1.7742	3.1310	1.7769	3.7948	3.7414	3.0638
H12	2.1752	2.7241	2.5077	4.2363	5.3811	3.4890	2.7830	1.0971	4.3144	3.7401	2.5924		3.1310	1.7742	3.7948	1.7769	3.0638	3.7414
H13	2.1952	3.4808	3.7535	2.8386	4.0587	2.8471	1.0951	2.7707	3.1925	3.8436	1.7742	3.1310		2.5673	1.7727	3.7784	4.3454	3.7837
H14	2.1952	3.4808	3.7535	2.8386	4.0587	2.8471	2.7707	1.0951	3.8436	3.1925	3.1310	1.7742	2.5673		3.7784	1.7727	3.7837	4.3454
H15	2.1847	2.7748	3.1316	3.5409	4.4010	2.7528	1.0976	3.4853	2.5223	3.7551	1.7769	3.7948	1.7727	3.7784		4.3368	3.7842	2.5702
H16	2.1847	2.7748	3.1316	3.5409	4.4010	2.7528	3.4853	1.0976	3.7551	2.5223	3.7948	1.7769	3.7784	1.7727	4.3368		2.5702	3.7842
H17	2.1903	1.0974	1.7749	4.4604	4.9839	2.7210	3.4778	2.7582	3.0414	2.4649	3.7414	3.0638	4.3454	3.7837	3.7842	2.5702		1.7787
H18	2.1903	1.0974	1.7749	4.4604	4.9839	2.7210	2.7582	3.4778	2.4649	3.0414	3.0638	3.7414	3.7837	4.3454	2.5702	3.7842	1.7787

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.328	C1	C2	H17	111.099
C1	C2	H18	111.099	C1	C6	S4	112.109
C1	C6	H9	109.155	C1	C6	H10	109.155
C1	C7	H11	110.069	C1	C7	H13	111.776
C1	C7	H15	110.791	C1	C8	H12	110.069
C1	C8	H14	111.776	C1	C8	H16	110.791
C2	C1	C6	106.781	C2	C1	C7	109.105
C2	C1	C8	109.105	H3	C2	H17	107.964
H3	C2	H18	107.964	S4	C6	H9	108.755
S4	C6	H10	108.755	H5	S4	C6	95.505
C6	C1	C7	110.832	C6	C1	C8	110.832
C7	C1	C8	110.101	H9	C6	H10	108.858
H11	C7	H13	108.060	H11	C7	H15	108.128
H12	C8	H14	108.060	H12	C8	H16	108.128
H13	C7	H15	107.893	H14	C8	H16	107.893
H17	C2	H18	108.267

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: MP2/CEP-121G*

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-Propanethiol, 2,2-dimethyl-)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)