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	hartrees
Energy at 0K	-556.153201
Energy at 298.15K
HF Energy	-556.153201
Nuclear repulsion energy	219.262391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3025	37.32
2	A'	3017	2976	30.17
3	A'	2980	2939	47.97
4	A'	2978	2937	10.44
5	A'	2962	2921	17.60
6	A'	2443	2409	58.47
7	A'	1511	1490	8.76
8	A'	1498	1477	1.80
9	A'	1491	1470	1.37
10	A'	1479	1459	2.03
11	A'	1412	1392	3.14
12	A'	1369	1350	5.48
13	A'	1330	1311	11.21
14	A'	1248	1231	28.40
15	A'	1121	1106	4.03
16	A'	1072	1057	1.88
17	A'	1030	1016	2.18
18	A'	912	899	4.04
19	A'	797	786	2.80
20	A'	688	678	7.58
21	A'	385	380	1.39
22	A'	308	304	2.22
23	A'	149	147	2.35
24	A"	3086	3043	32.10
25	A"	3062	3020	46.63
26	A"	3028	2986	16.80
27	A"	2997	2955	5.29
28	A"	1499	1478	9.38
29	A"	1318	1300	0.13
30	A"	1297	1279	0.61
31	A"	1223	1206	0.72
32	A"	1066	1051	0.54
33	A"	927	914	2.94
34	A"	796	785	0.04
35	A"	748	738	7.36
36	A"	236	233	0.00
37	A"	132	130	7.26
38	A"	102	100	0.26
39	A"	71	70	24.24

Atom	x (Å)	y (Å)	z (Å)
S1	1.373	-1.925	0.000
C2	-0.288	-0.971	0.000
C3	0.000	0.533	0.000
C4	-1.297	1.371	0.000
C5	-1.023	2.885	0.000
H6	0.824	-3.203	0.000
H7	-0.852	-1.267	0.899
H8	-0.852	-1.267	-0.899
H9	0.607	0.794	-0.888
H10	0.607	0.794	0.888
H11	-1.905	1.103	0.887
H12	-1.905	1.103	-0.887
H13	-1.963	3.463	0.000
H14	-0.443	3.184	0.892
H15	-0.443	3.184	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9156	2.8160	4.2421	5.3740	1.3907	2.4885	2.4885	2.9609	2.9609	4.5505	4.5505	6.3373	5.4948	5.4948
C2	1.9156		1.5313	2.5500	3.9253	2.4934	1.1022	1.1022	2.1686	2.1686	2.7758	2.7758	4.7395	4.2518	4.2518
C3	2.8160	1.5313		1.5441	2.5646	3.8258	2.1856	2.1856	1.1070	1.1070	2.1776	2.1776	3.5264	2.8312	2.8312
C4	4.2421	2.5500	1.5441		1.5388	5.0416	2.8227	2.8227	2.1793	2.1793	1.1082	1.1082	2.1952	2.1933	2.1933
C5	5.3740	3.9253	2.5646	1.5388		6.3618	4.2522	4.2522	2.7966	2.7966	2.1773	2.1773	1.1036	1.1048	1.1048
H6	1.3907	2.4934	3.8258	5.0416	6.3618		2.7133	2.7133	4.0995	4.0995	5.1746	5.1746	7.2247	6.5715	6.5715
H7	2.4885	1.1022	2.1856	2.8227	4.2522	2.7133		1.7983	3.0938	2.5253	2.5943	3.1495	4.9414	4.4697	4.8152
H8	2.4885	1.1022	2.1856	2.8227	4.2522	2.7133	1.7983		2.5253	3.0938	3.1495	2.5943	4.9414	4.8152	4.4697
H9	2.9609	2.1686	1.1070	2.1793	2.7966	4.0995	3.0938	2.5253		1.7765	3.0920	2.5318	3.8106	3.1597	2.6106
H10	2.9609	2.1686	1.1070	2.1793	2.7966	4.0995	2.5253	3.0938	1.7765		2.5318	3.0920	3.8106	2.6106	3.1597
H11	4.5505	2.7758	2.1776	1.1082	2.1773	5.1746	2.5943	3.1495	3.0920	2.5318		1.7737	2.5213	2.5429	3.1032
H12	4.5505	2.7758	2.1776	1.1082	2.1773	5.1746	3.1495	2.5943	2.5318	3.0920	1.7737		2.5213	3.1032	2.5429
H13	6.3373	4.7395	3.5264	2.1952	1.1036	7.2247	4.9414	4.9414	3.8106	3.8106	2.5213	2.5213		1.7844	1.7844
H14	5.4948	4.2518	2.8312	2.1933	1.1048	6.5715	4.4697	4.8152	3.1597	2.6106	2.5429	3.1032	1.7844		1.7837
H15	5.4948	4.2518	2.8312	2.1933	1.1048	6.5715	4.8152	4.4697	2.6106	3.1597	3.1032	2.5429	1.7844	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.055	S1	C2	H7	108.047
S1	C2	H8	108.047	C2	S1	H6	96.612
C2	C3	C4	112.025	C2	C3	H9	109.510
C2	C3	H10	109.510	C3	C2	H7	111.134
C3	C2	H8	111.134	C3	C4	C5	112.582
C3	C4	H11	109.271	C3	C4	H12	109.271
C4	C3	H9	109.471	C4	C3	H10	109.471
C4	C5	H13	111.290	C4	C5	H14	111.061
C4	C5	H15	111.061	C5	C4	H11	109.606
C5	C4	H12	109.606	H7	C2	H8	109.323
H9	C3	H10	106.710	H11	C4	H12	106.308
H13	C5	H14	107.806	H13	C5	H15	107.806
H14	C5	H15	107.651

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: PBEPBE/6-31G

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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Number	Element	Mulliken
1	S	-0.006
2	C	-0.511
3	C	-0.262
4	C	-0.278
5	C	-0.454
6	H	0.058
7	H	0.187
8	H	0.187
9	H	0.164
10	H	0.164
11	H	0.146
12	H	0.146
13	H	0.152
14	H	0.153
15	H	0.153

	x	y	z	Total
	-2.144	0.287	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	9.025	-1.547	0.000
y	-1.547	10.971	0.000
z	0.000	0.000	7.014

<r²>	270.895
(<r²>)^1/2	16.459

All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)