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	hartrees
Energy at 0K	-556.404578
Energy at 298.15K
HF Energy	-556.404578
Nuclear repulsion energy	224.048790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2999	32.56
2	A'	3066	2946	34.09
3	A'	3043	2925	39.92
4	A'	3038	2920	19.35
5	A'	3029	2911	4.30
6	A'	2712	2606	4.51
7	A'	1506	1447	8.08
8	A'	1492	1434	1.66
9	A'	1483	1425	1.00
10	A'	1480	1422	1.50
11	A'	1409	1354	3.24
12	A'	1399	1345	3.30
13	A'	1336	1284	5.96
14	A'	1248	1200	17.33
15	A'	1143	1098	2.10
16	A'	1088	1046	0.38
17	A'	1050	1009	0.19
18	A'	933	897	2.14
19	A'	856	822	1.17
20	A'	762	733	3.08
21	A'	391	376	0.67
22	A'	322	310	0.71
23	A'	153	147	1.24
24	A"	3120	2999	34.08
25	A"	3113	2991	30.87
26	A"	3079	2959	14.93
27	A"	3055	2936	1.29
28	A"	1494	1436	8.11
29	A"	1333	1281	0.28
30	A"	1306	1255	0.67
31	A"	1229	1181	0.62
32	A"	1073	1032	0.94
33	A"	926	890	1.56
34	A"	792	761	0.00
35	A"	740	711	4.42
36	A"	247	237	0.02
37	A"	189	182	14.39
38	A"	114	109	1.04
39	A"	97	93	2.95

Atom	x (Å)	y (Å)	z (Å)
S1	1.370	-1.845	0.000
C2	-0.237	-0.983	0.000
C3	0.000	0.516	0.000
C4	-1.298	1.310	0.000
C5	-1.065	2.812	0.000
H6	0.889	-3.100	0.000
H7	-0.801	-1.279	0.886
H8	-0.801	-1.279	-0.886
H9	0.597	0.788	-0.877
H10	0.597	0.788	0.877
H11	-1.893	1.031	0.875
H12	-1.893	1.031	-0.875
H13	-2.008	3.362	0.000
H14	-0.500	3.123	0.881
H15	-0.500	3.123	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8236	2.7291	4.1320	5.2554	1.3445	2.4122	2.4122	2.8805	2.8805	4.4364	4.4364	6.2064	5.3805	5.3805
C2	1.8236		1.5176	2.5271	3.8849	2.3978	1.0907	1.0907	2.1450	2.1450	2.7502	2.7502	4.6921	4.2080	4.2080
C3	2.7291	1.5176		1.5221	2.5318	3.7234	2.1554	2.1554	1.0948	1.0948	2.1484	2.1484	3.4833	2.7972	2.7972
C4	4.1320	2.5271	1.5221		1.5199	4.9229	2.7812	2.7812	2.1520	2.1520	1.0948	1.0948	2.1708	2.1679	2.1679
C5	5.2554	3.8849	2.5318	1.5199		6.2271	4.1942	4.1942	2.7621	2.7621	2.1508	2.1508	1.0912	1.0924	1.0924
H6	1.3445	2.3978	3.7234	4.9229	6.2271		2.6378	2.6378	3.9963	3.9963	5.0565	5.0565	7.0816	6.4367	6.4367
H7	2.4122	1.0907	2.1554	2.7812	4.1942	2.6378		1.7714	3.0546	2.4950	2.5545	3.1027	4.8760	4.4121	4.7527
H8	2.4122	1.0907	2.1554	2.7812	4.1942	2.6378	1.7714		2.4950	3.0546	3.1027	2.5545	4.8760	4.7527	4.4121
H9	2.8805	2.1450	1.0948	2.1520	2.7621	3.9963	3.0546	2.4950		1.7532	3.0541	2.5016	3.7654	3.1215	2.5796
H10	2.8805	2.1450	1.0948	2.1520	2.7621	3.9963	2.4950	3.0546	1.7532		2.5016	3.0541	3.7654	2.5796	3.1215
H11	4.4364	2.7502	2.1484	1.0948	2.1508	5.0565	2.5545	3.1027	3.0541	2.5016		1.7506	2.4928	2.5141	3.0669
H12	4.4364	2.7502	2.1484	1.0948	2.1508	5.0565	3.1027	2.5545	2.5016	3.0541	1.7506		2.4928	3.0669	2.5141
H13	6.2064	4.6921	3.4833	2.1708	1.0912	7.0816	4.8760	4.8760	3.7654	3.7654	2.4928	2.4928		1.7634	1.7634
H14	5.3805	4.2080	2.7972	2.1679	1.0924	6.4367	4.4121	4.7527	3.1215	2.5796	2.5141	3.0669	1.7634		1.7625
H15	5.3805	4.2080	2.7972	2.1679	1.0924	6.4367	4.7527	4.4121	2.5796	3.1215	3.0669	2.5141	1.7634	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.190	S1	C2	H7	109.126
S1	C2	H8	109.126	C2	S1	H6	97.217
C2	C3	C4	112.480	C2	C3	H9	109.324
C2	C3	H10	109.324	C3	C2	H7	110.389
C3	C2	H8	110.389	C3	C4	C5	112.674
C3	C4	H11	109.278	C3	C4	H12	109.278
C4	C3	H9	109.565	C4	C3	H10	109.565
C4	C5	H13	111.430	C4	C5	H14	111.120
C4	C5	H15	111.120	C5	C4	H11	109.619
C5	C4	H12	109.619	H7	C2	H8	108.593
H9	C3	H10	106.397	H11	C4	H12	106.162
H13	C5	H14	107.722	H13	C5	H15	107.722
H14	C5	H15	107.546

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.183
2	C	-0.163
3	C	-0.164
4	C	-0.165
5	C	-0.298
6	H	0.093
7	H	0.108
8	H	0.108
9	H	0.100
10	H	0.100
11	H	0.088
12	H	0.088
13	H	0.101
14	H	0.094
15	H	0.094

	x	y	z	Total
	-1.713	0.295	0.000	1.739
CHELPG
AIM
ESP

	x	y	z
x	10.227	-1.604	0.000
y	-1.604	12.080	0.000
z	0.000	0.000	8.136

<r²>	260.428
(<r²>)^1/2	16.138

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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