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	-594.868821
Energy at 298.15K	-594.881805
HF Energy	-593.871815
Nuclear repulsion energy	307.441472

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	3205	3027	21.05
2	A	3198	3021	14.72
3	A	3194	3017	18.55
4	A	3193	3016	15.47
5	A	3187	3010	13.03
6	A	3143	2969	12.69
7	A	3115	2942	16.56
8	A	3105	2933	16.58
9	A	3098	2926	21.47
10	A	3093	2921	5.02
11	A	3087	2916	6.52
12	A	2787	2632	1.49
13	A	1539	1454	7.16
14	A	1530	1446	7.24
15	A	1529	1445	6.66
16	A	1525	1440	1.39
17	A	1510	1426	1.13
18	A	1500	1417	5.74
19	A	1433	1353	1.29
20	A	1432	1352	10.34
21	A	1400	1322	2.65
22	A	1387	1310	1.17
23	A	1340	1266	1.54
24	A	1320	1247	7.59
25	A	1284	1212	6.51
26	A	1245	1175	6.92
27	A	1202	1136	0.44
28	A	1166	1101	2.79
29	A	1109	1048	1.00
30	A	1072	1013	0.49
31	A	1047	989	2.29
32	A	992	937	5.17
33	A	963	909	1.24
34	A	914	863	3.70
35	A	884	835	0.94
36	A	813	768	3.25
37	A	808	763	4.05
38	A	744	703	1.00
39	A	457	432	0.14
40	A	407	384	0.05
41	A	384	363	0.94
42	A	264	249	0.48
43	A	256	242	0.07
44	A	218	206	0.02
45	A	205	194	1.52
46	A	177	167	17.63
47	A	106	100	0.56
48	A	74	70	5.08

Unscaled Zero Point Vibrational Energy (zpe) 35818.1 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 33830.2 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
0.15193	0.05104	0.04071

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	1.880	0.025
H2	-1.041	2.071	-0.341
H3	-0.024	2.069	1.102
H4	0.638	2.602	-0.447
S5	-2.192	-0.398	-0.140
H6	-2.634	-1.556	0.360
C7	-0.465	-0.575	0.426
H8	-0.419	-0.433	1.509
H9	-0.138	-1.587	0.190
C10	0.430	0.453	-0.267
H11	0.371	0.275	-1.348
C12	2.496	-1.082	-0.176
H13	3.564	-1.095	0.044
H14	2.039	-1.895	0.390
H15	2.372	-1.302	-1.239
C16	1.888	0.275	0.172
H17	2.479	1.064	-0.303
H18	1.957	0.450	1.252

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0908	1.0934	1.0919	3.1441	4.3235	2.5248	2.7749	3.4721	1.5278	2.1499	3.8984	4.6667	4.3201	4.1830	2.5056	2.6593	2.7387
H2	1.0908		1.7649	1.7640	2.7316	4.0229	2.8143	3.1744	3.8048	2.1876	2.4965	4.7408	5.6018	5.0737	4.8818	3.4732	3.6609	3.7614
H3	1.0934	1.7649		1.7673	3.5110	4.5277	2.7640	2.5648	3.7691	2.1659	3.0618	4.2320	4.8997	4.5244	4.7522	2.7814	3.0410	2.5626
H4	1.0919	1.7640	1.7673		4.1356	5.3522	3.4743	3.7620	4.3072	2.1668	2.5095	4.1346	4.7406	4.7834	4.3445	2.7128	2.4029	3.0426
S5	3.1441	2.7316	3.5110	4.1356		1.3364	1.8261	2.4217	2.3962	2.7588	2.9117	4.7373	5.8012	4.5187	4.7804	4.1462	4.8966	4.4570
H6	4.3235	4.0229	4.5277	5.3522	1.3364		2.3819	2.7368	2.5026	3.7165	3.9111	5.1795	6.2236	4.6853	5.2612	4.8818	5.7830	5.0884
C7	2.5248	2.8143	2.7640	3.4743	1.8261	2.3819		1.0933	1.0892	1.5282	2.1367	3.0632	4.0804	2.8302	3.3684	2.5138	3.4467	2.7557
H8	2.7749	3.1744	2.5648	3.7620	2.4217	2.7368	1.0933		1.7748	2.1581	3.0470	3.4286	4.2954	3.0707	4.0118	2.7580	3.7307	2.5469
H9	3.4721	3.8048	3.7691	4.3072	2.3962	2.5026	1.0892	1.7748		2.1656	2.4675	2.7060	3.7373	2.2070	2.9017	2.7507	3.7567	3.1078
C10	1.5278	2.1876	2.1659	2.1668	2.7588	3.7165	1.5282	2.1581	2.1656		1.0967	2.5755	3.5101	2.9208	2.7924	1.5331	2.1387	2.1538
H11	2.1499	2.4965	3.0618	2.5095	2.9117	3.9111	2.1367	3.0470	2.4675	1.0967		2.7800	3.7433	3.2414	2.5501	2.1470	2.4812	3.0498
C12	3.8984	4.7408	4.2320	4.1346	4.7373	5.1795	3.0632	3.4286	2.7060	2.5755	2.7800		1.0912	1.0905	1.0923	1.5273	2.1496	2.1622
H13	4.6667	5.6018	4.8997	4.7406	5.8012	6.2236	4.0804	4.2954	3.7373	3.5101	3.7433	1.0912		1.7567	1.7637	2.1693	2.4414	2.5358
H14	4.3201	5.0737	4.5244	4.7834	4.5187	4.6853	2.8302	3.0707	2.2070	2.9208	3.2414	1.0905	1.7567		1.7647	2.1856	3.0701	2.4989
H15	4.1830	4.8818	4.7522	4.3445	4.7804	5.2612	3.3684	4.0118	2.9017	2.7924	2.5501	1.0923	1.7637	1.7647		2.1710	2.5466	3.0732
C16	2.5056	3.4732	2.7814	2.7128	4.1462	4.8818	2.5138	2.7580	2.7507	1.5331	2.1470	1.5273	2.1693	2.1856	2.1710		1.0944	1.0958
H17	2.6593	3.6609	3.0410	2.4029	4.8966	5.7830	3.4467	3.7307	3.7567	2.1387	2.4812	2.1496	2.4414	3.0701	2.5466	1.0944		1.7514
H18	2.7387	3.7614	2.5626	3.0426	4.4570	5.0884	2.7557	2.5469	3.1078	2.1538	3.0498	2.1622	2.5358	2.4989	3.0732	1.0958	1.7514

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	111.415	C1	C10	H11	108.895
C1	C10	C16	109.888	H2	C1	H3	107.810
H2	C1	H4	107.834	H2	C1	C10	112.244
H3	C1	H4	107.944	H3	C1	C10	110.349
H4	C1	C10	110.508	S5	C7	H8	109.524
S5	C7	H9	107.872	S5	C7	C10	110.346
H6	S5	C7	96.499	C7	C10	H11	107.843
C7	C10	C16	110.399	H8	C7	H9	108.820
H8	C7	C10	109.703	H9	C7	C10	110.536
C10	C16	C12	114.611	C10	C16	H17	107.806
C10	C16	H18	108.885	H11	C10	C16	108.315
C12	C16	H17	109.045	C12	C16	H18	109.948
H13	C12	H14	107.257	H13	C12	H15	107.744
H13	C12	C16	110.780	H14	C12	H15	107.887
H14	C12	C16	112.137	H15	C12	C16	110.847
H17	C16	H18	106.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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-Butanethiol, 2-methyl-)

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

States and conformations

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