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	hartrees
Energy at 0K	-553.506193
Energy at 298.15K
HF Energy	-553.506193
Nuclear repulsion energy	221.071716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	2913	28.82
2	A'	2995	2856	38.08
3	A'	2981	2843	28.42
4	A'	2979	2840	6.62
5	A'	2969	2831	6.52
6	A'	2622	2500	19.81
7	A'	1525	1454	8.40
8	A'	1510	1440	4.30
9	A'	1500	1430	0.61
10	A'	1489	1420	3.53
11	A'	1414	1348	4.93
12	A'	1358	1295	4.01
13	A'	1327	1266	10.18
14	A'	1254	1195	19.27
15	A'	1118	1066	5.95
16	A'	1043	995	1.91
17	A'	1007	960	2.11
18	A'	918	876	3.72
19	A'	835	796	0.70
20	A'	722	689	3.90
21	A'	388	370	0.95
22	A'	316	302	1.01
23	A'	154	147	1.51
24	A"	3059	2916	64.90
25	A"	3051	2910	1.49
26	A"	3023	2883	3.58
27	A"	2999	2860	1.54
28	A"	1520	1450	9.95
29	A"	1335	1273	0.15
30	A"	1312	1251	0.63
31	A"	1227	1170	1.23
32	A"	1083	1032	0.49
33	A"	931	888	3.61
34	A"	796	759	0.03
35	A"	744	709	8.36
36	A"	247	235	0.02
37	A"	184	176	19.71
38	A"	115	109	2.87
39	A"	99	95	2.98

Atom	x (Å)	y (Å)	z (Å)
S1	1.409	-1.853	0.000
C2	-0.233	-0.999	0.000
C3	0.000	0.528	0.000
C4	-1.337	1.308	0.000
C5	-1.106	2.836	0.000
H6	0.921	-3.122	0.000
H7	-0.802	-1.291	0.900
H8	-0.802	-1.291	-0.900
H9	0.590	0.809	-0.893
H10	0.590	0.809	0.893
H11	-1.926	1.019	0.892
H12	-1.926	1.019	-0.892
H13	-2.065	3.382	0.000
H14	-0.533	3.141	0.895
H15	-0.533	3.141	-0.895

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8507	2.7670	4.1867	5.3207	1.3594	2.4526	2.4526	2.9249	2.9249	4.4909	4.4909	6.2830	5.4326	5.4326
C2	1.8507		1.5451	2.5572	3.9330	2.4167	1.1040	1.1040	2.1784	2.1784	2.7814	2.7814	4.7487	4.2461	4.2461
C3	2.7670	1.5451		1.5473	2.5588	3.7650	2.1822	2.1822	1.1070	1.1070	2.1788	2.1788	3.5226	2.8126	2.8126
C4	4.1867	2.5572	1.5473		1.5455	4.9723	2.8012	2.8012	2.1818	2.1818	1.1075	1.1075	2.1985	2.1922	2.1922
C5	5.3207	3.9330	2.5588	1.5455		6.2935	4.2343	4.2343	2.7898	2.7898	2.1839	2.1839	1.1042	1.1050	1.1050
H6	1.3594	2.4167	3.7650	4.9723	6.2935		2.6714	2.6714	4.0450	4.0450	5.1046	5.1046	7.1571	6.4918	6.4918
H7	2.4526	1.1040	2.1822	2.8012	4.2343	2.6714		1.8000	3.0925	2.5194	2.5687	3.1320	4.9231	4.4395	4.7886
H8	2.4526	1.1040	2.1822	2.8012	4.2343	2.6714	1.8000		2.5194	3.0925	3.1320	2.5687	4.9231	4.7886	4.4395
H9	2.9249	2.1784	1.1070	2.1818	2.7898	4.0450	3.0925	2.5194		1.7869	3.0928	2.5254	3.8041	3.1462	2.5886
H10	2.9249	2.1784	1.1070	2.1818	2.7898	4.0450	2.5194	3.0925	1.7869		2.5254	3.0928	3.8041	2.5886	3.1462
H11	4.4909	2.7814	2.1788	1.1075	2.1839	5.1046	2.5687	3.1320	3.0928	2.5254		1.7839	2.5293	2.5380	3.1038
H12	4.4909	2.7814	2.1788	1.1075	2.1839	5.1046	3.1320	2.5687	2.5254	3.0928	1.7839		2.5293	3.1038	2.5380
H13	6.2830	4.7487	3.5226	2.1985	1.1042	7.1571	4.9231	4.9231	3.8041	3.8041	2.5293	2.5293		1.7904	1.7904
H14	5.4326	4.2461	2.8126	2.1922	1.1050	6.4918	4.4395	4.7886	3.1462	2.5886	2.5380	3.1038	1.7904		1.7896
H15	5.4326	4.2461	2.8126	2.1922	1.1050	6.4918	4.7886	4.4395	2.5886	3.1462	3.1038	2.5380	1.7904	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.809	S1	C2	H7	109.607
S1	C2	H8	109.607	C2	S1	H6	96.479
C2	C3	C4	111.572	C2	C3	H9	109.333
C2	C3	H10	109.333	C3	C2	H7	109.800
C3	C2	H8	109.800	C3	C4	C5	111.653
C3	C4	H11	109.190	C3	C4	H12	109.190
C4	C3	H9	109.449	C4	C3	H10	109.449
C4	C5	H13	111.043	C4	C5	H14	110.504
C4	C5	H15	110.504	C5	C4	H11	109.704
C5	C4	H12	109.704	H7	C2	H8	109.207
H9	C3	H10	107.620	H11	C4	H12	107.297
H13	C5	H14	108.276	H13	C5	H15	108.276
H14	C5	H15	108.143

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

using model chemistry: PBEPBE/3-21G*

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	-0.078
2	C	-0.565
3	C	-0.409
4	C	-0.408
5	C	-0.593
6	H	0.131
7	H	0.232
8	H	0.232
9	H	0.219
10	H	0.219
11	H	0.204
12	H	0.204
13	H	0.204
14	H	0.204
15	H	0.204

	x	y	z	Total
	-1.822	0.220	0.000	1.835
CHELPG
AIM
ESP

	x	y	z
x	8.595	-1.460	0.000
y	-1.460	10.262	0.000
z	0.000	0.000	6.718

<r²>	266.017
(<r²>)^1/2	16.310

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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