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	hartrees
Energy at 0K	-550.044745
Energy at 298.15K
HF Energy	-550.044745
Nuclear repulsion energy	221.754002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3120	1.30
2	A'	3395	2995	7.17
3	A'	3387	2988	0.03
4	A'	3362	2966	2.31
5	A'	3357	2962	4.11
6	A'	3026	2670	22.57
7	A'	1713	1511	3.14
8	A'	1704	1503	1.27
9	A'	1691	1491	0.23
10	A'	1681	1483	1.00
11	A'	1595	1407	0.55
12	A'	1563	1379	2.66
13	A'	1486	1311	1.90
14	A'	1387	1223	19.52
15	A'	1250	1103	0.65
16	A'	1183	1043	0.94
17	A'	1157	1021	1.25
18	A'	1060	935	5.48
19	A'	979	864	1.96
20	A'	905	798	0.43
21	A'	409	361	0.71
22	A'	343	303	0.51
23	A'	161	142	0.75
24	A"	3538	3121	2.43
25	A"	3508	3094	5.30
26	A"	3492	3081	0.04
27	A"	3467	3058	4.61
28	A"	1702	1502	4.16
29	A"	1449	1278	0.00
30	A"	1429	1260	0.02
31	A"	1358	1198	0.22
32	A"	1187	1047	0.19
33	A"	1017	897	0.73
34	A"	865	763	0.38
35	A"	794	701	7.89
36	A"	245	216	0.01
37	A"	213	188	12.64
38	A"	116	102	1.16
39	A"	98	86	0.29

Atom	x (Å)	y (Å)	z (Å)
S1	1.439	-1.830	0.000
C2	-0.183	-1.004	0.000
C3	0.000	0.533	0.000
C4	-1.356	1.280	0.000
C5	-1.177	2.813	0.000
H6	0.913	-3.080	0.000
H7	-0.770	-1.295	0.887
H8	-0.770	-1.295	-0.887
H9	0.581	0.832	-0.886
H10	0.581	0.832	0.886
H11	-1.936	0.979	0.886
H12	-1.936	0.979	-0.886
H13	-2.152	3.317	0.000
H14	-0.621	3.139	0.889
H15	-0.621	3.139	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8207	2.7668	4.1821	5.3298	1.3559	2.4397	2.4397	2.9345	2.9345	4.4802	4.4802	6.2763	5.4521	5.4521
C2	1.8207		1.5476	2.5679	3.9445	2.3471	1.1024	1.1024	2.1774	2.1774	2.7913	2.7913	4.7485	4.2595	4.2595
C3	2.7668	1.5476		1.5485	2.5662	3.7259	2.1725	2.1725	1.1010	1.1010	2.1756	2.1756	3.5190	2.8225	2.8225
C4	4.1821	2.5679	1.5485		1.5434	4.9150	2.7862	2.7862	2.1766	2.1766	1.1009	1.1009	2.1867	2.1871	2.1871
C5	5.3298	3.9445	2.5662	1.5434		6.2524	4.2226	4.2226	2.7926	2.7926	2.1738	2.1738	1.0976	1.0976	1.0976
H6	1.3559	2.3471	3.7259	4.9150	6.2524		2.6079	2.6079	4.0248	4.0248	5.0374	5.0374	7.0929	6.4660	6.4660
H7	2.4397	1.1024	2.1725	2.7862	4.2226	2.6079		1.7738	3.0810	2.5199	2.5560	3.1106	4.8958	4.4361	4.7783
H8	2.4397	1.1024	2.1725	2.7862	4.2226	2.6079	1.7738		2.5199	3.0810	3.1106	2.5560	4.8958	4.7783	4.4361
H9	2.9345	2.1774	1.1010	2.1766	2.7926	4.0248	3.0810	2.5199		1.7720	3.0817	2.5214	3.7983	3.1487	2.6007
H10	2.9345	2.1774	1.1010	2.1766	2.7926	4.0248	2.5199	3.0810	1.7720		2.5214	3.0817	3.7983	2.6007	3.1487
H11	4.4802	2.7913	2.1756	1.1009	2.1738	5.0374	2.5560	3.1106	3.0817	2.5214		1.7718	2.5094	2.5282	3.0890
H12	4.4802	2.7913	2.1756	1.1009	2.1738	5.0374	3.1106	2.5560	2.5214	3.0817	1.7718		2.5094	3.0890	2.5282
H13	6.2763	4.7485	3.5190	2.1867	1.0976	7.0929	4.8958	4.8958	3.7983	3.7983	2.5094	2.5094		1.7790	1.7790
H14	5.4521	4.2595	2.8225	2.1871	1.0976	6.4660	4.4361	4.7783	3.1487	2.6007	2.5282	3.0890	1.7790		1.7778
H15	5.4521	4.2595	2.8225	2.1871	1.0976	6.4660	4.7783	4.4361	2.6007	3.1487	3.0890	2.5282	1.7790	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	110.191	S1	C2	H7	110.749
S1	C2	H8	110.749	C2	S1	H6	94.130
C2	C3	C4	112.069	C2	C3	H9	109.431
C2	C3	H10	109.431	C3	C2	H7	108.972
C3	C2	H8	108.972	C3	C4	C5	112.194
C3	C4	H11	109.233	C3	C4	H12	109.233
C4	C3	H9	109.309	C4	C3	H10	109.309
C4	C5	H13	110.653	C4	C5	H14	110.683
C4	C5	H15	110.683	C5	C4	H11	109.443
C5	C4	H12	109.443	H7	C2	H8	107.130
H9	C3	H10	107.168	H11	C4	H12	107.163
H13	C5	H14	108.279	H13	C5	H15	108.279
H14	C5	H15	108.171

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

using model chemistry: PBE1PBE/STO-3G

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	0.073
2	C	-0.222
3	C	-0.141
4	C	-0.138
5	C	-0.234
6	H	-0.017
7	H	0.075
8	H	0.075
9	H	0.076
10	H	0.076
11	H	0.073
12	H	0.073
13	H	0.078
14	H	0.077
15	H	0.077

	x	y	z	Total
	-1.002	-0.185	0.000	1.019
CHELPG
AIM
ESP

	x	y	z
x	4.356	-0.710	0.000
y	-0.710	5.293	0.000
z	0.000	0.000	3.113

<r²>	263.273
(<r²>)^1/2	16.226

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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