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	-45.176739
Energy at 298.15K	-45.189686
HF Energy	-44.373442
Nuclear repulsion energy	142.629401

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	3167	3018	29.79
2	A	3163	3013	23.49
3	A	3157	3008	49.04
4	A	3153	3005	39.31
5	A	3147	2999	26.29
6	A	3108	2961	19.95
7	A	3076	2930	33.37
8	A	3061	2917	39.45
9	A	3060	2916	5.26
10	A	3056	2911	27.33
11	A	3050	2906	14.70
12	A	2711	2583	8.83
13	A	1549	1476	10.07
14	A	1541	1468	12.11
15	A	1537	1464	6.63
16	A	1531	1459	1.11
17	A	1522	1450	1.14
18	A	1513	1442	7.56
19	A	1448	1380	6.12
20	A	1447	1379	9.12
21	A	1412	1345	1.58
22	A	1401	1335	2.86
23	A	1346	1282	0.28
24	A	1334	1271	16.34
25	A	1298	1237	4.19
26	A	1253	1194	6.32
27	A	1203	1146	0.66
28	A	1165	1110	3.16
29	A	1115	1062	1.89
30	A	1071	1021	0.64
31	A	1046	997	1.70
32	A	990	944	3.76
33	A	959	914	2.08
34	A	914	871	3.55
35	A	888	846	0.80
36	A	808	769	4.43
37	A	803	765	2.79
38	A	738	703	0.81
39	A	458	436	0.12
40	A	409	390	0.08
41	A	388	370	1.30
42	A	265	253	0.47
43	A	245	234	0.52
44	A	211	201	0.19
45	A	202	193	1.30
46	A	162	154	23.18
47	A	110	104	0.21
48	A	81	77	3.82

Unscaled Zero Point Vibrational Energy (zpe) 35634.9 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 33952.9 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/CEP-121G*

A	B	C
0.15066	0.05042	0.04010

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	1.783	0.030
H2	-1.587	1.891	-0.404
H3	-0.677	1.909	1.117
H4	0.036	2.596	-0.359
S5	-2.499	-0.709	-0.216
H6	-2.795	-1.965	0.185
C7	-0.740	-0.739	0.338
H8	-0.696	-0.653	1.432
H9	-0.309	-1.698	0.038
C10	0.045	0.419	-0.299
H11	0.031	0.276	-1.390
C12	2.271	-0.910	-0.140
H13	3.342	-0.789	0.053
H14	1.919	-1.744	0.475
H15	2.146	-1.186	-1.194
C16	1.515	0.395	0.171
H17	2.033	1.233	-0.315
H18	1.544	0.594	1.253

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0946	1.0977	1.0962	3.1498	4.3518	2.5458	2.8131	3.4922	1.5390	2.1614	3.9310	4.6974	4.3506	4.2181	2.5236	2.7006	2.7307
H2	1.0946		1.7726	1.7706	2.7616	4.0831	2.8614	3.2616	3.8355	2.2003	2.4904	4.7748	5.6297	5.1269	4.9026	3.4917	3.6810	3.7728
H3	1.0977	1.7726		1.7768	3.4569	4.5121	2.7612	2.5818	3.7826	2.1778	3.0744	4.2674	4.9560	4.5273	4.7842	2.8262	3.1383	2.5845
H4	1.0962	1.7706	1.7768		4.1676	5.3952	3.4946	3.7816	4.3257	2.1774	2.5389	4.1628	4.7495	4.8039	4.4106	2.7037	2.4181	2.9797
S5	3.1498	2.7616	3.4569	4.1676		1.3511	1.8440	2.4427	2.4166	2.7839	2.9581	4.7743	5.8478	4.5900	4.7711	4.1807	4.9315	4.4946
H6	4.3518	4.0831	4.5121	5.3952	1.3511		2.3968	2.7705	2.5046	3.7390	3.9353	5.1841	6.2497	4.7277	5.1887	4.9132	5.8122	5.1489
C7	2.5458	2.8614	2.7612	3.4946	1.8440	2.3968		1.0980	1.0932	1.5377	2.1476	3.0534	4.0927	2.8463	3.2986	2.5299	3.4653	2.7989
H8	2.8131	3.2616	2.5818	3.7816	2.4427	2.7705	1.0980		1.7843	2.1667	3.0586	3.3674	4.2695	2.9911	3.9065	2.7528	3.7496	2.5706
H9	3.4922	3.8355	3.7826	4.3257	2.4166	2.5046	1.0932	1.7843		2.1727	2.4596	2.7027	3.7621	2.2706	2.7941	2.7790	3.7679	3.1876
C10	1.5390	2.2003	2.1778	2.1774	2.7839	3.7390	1.5377	2.1667	2.1727		1.1008	2.5972	3.5294	2.9653	2.7921	1.5434	2.1484	2.1646
H11	2.1614	2.4904	3.0744	2.5389	2.9581	3.9353	2.1476	3.0586	2.4596	1.1008		2.8252	3.7654	3.3350	2.5785	2.1568	2.4656	3.0617
C12	3.9310	4.7748	4.2674	4.1628	4.7743	5.1841	3.0534	3.3674	2.7027	2.5972	2.8252		1.0955	1.0947	1.0968	1.5398	2.1628	2.1746
H13	4.6974	5.6297	4.9560	4.7495	5.8478	6.2497	4.0927	4.2695	3.7621	3.5294	3.7654	1.0955		1.7650	1.7729	2.1809	2.4368	2.5662
H14	4.3506	5.1269	4.5273	4.8039	4.5900	4.7277	2.8463	2.9911	2.2706	2.9653	3.3350	1.0947	1.7650		1.7746	2.1985	3.0823	2.4927
H15	4.2181	4.9026	4.7842	4.4106	4.7711	5.1887	3.2986	3.9065	2.7941	2.7921	2.5785	1.0968	1.7729	1.7746		2.1826	2.5764	3.0854
C16	2.5236	3.4917	2.8262	2.7037	4.1807	4.9132	2.5299	2.7528	2.7790	1.5434	2.1568	1.5398	2.1809	2.1985	2.1826		1.0985	1.1002
H17	2.7006	3.6810	3.1383	2.4181	4.9315	5.8122	3.4653	3.7496	3.7679	2.1484	2.4656	2.1628	2.4368	3.0823	2.5764	1.0985		1.7620
H18	2.7307	3.7728	2.5845	2.9797	4.4946	5.1489	2.7989	2.5706	3.1876	2.1646	3.0617	2.1746	2.5662	2.4927	3.0854	1.1002	1.7620

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.674	C1	C10	H11	108.793
C1	C10	C16	109.916	H2	C1	H3	107.912
H2	C1	H4	107.841	H2	C1	C10	112.231
H3	C1	H4	108.172	H3	C1	C10	110.248
H4	C1	C10	110.304	S5	C7	H8	109.640
S5	C7	H9	107.983	S5	C7	C10	110.494
H6	S5	C7	95.978	C7	C10	H11	107.820
C7	C10	C16	110.393	H8	C7	H9	109.037
H8	C7	C10	109.455	H9	C7	C10	110.202
C10	C16	C12	114.788	C10	C16	H17	107.632
C10	C16	H18	108.781	H11	C10	C16	108.143
C12	C16	H17	108.975	C12	C16	H18	109.803
H13	C12	H14	107.383	H13	C12	H15	107.939
H13	C12	C16	110.570	H14	C12	H15	108.146
H14	C12	C16	112.022	H15	C12	C16	110.624
H17	C16	H18	106.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

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-Butanethiol, 2-methyl-)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)