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	hartrees
Energy at 0K	-556.643377
Energy at 298.15K
HF Energy	-556.643377
Nuclear repulsion energy	223.209581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2991	37.79
2	A'	3070	2936	35.70
3	A'	3043	2910	40.44
4	A'	3039	2906	26.67
5	A'	3031	2899	7.55
6	A'	2774	2653	7.80
7	A'	1512	1446	8.26
8	A'	1501	1436	1.89
9	A'	1493	1428	1.53
10	A'	1489	1424	1.02
11	A'	1424	1362	4.44
12	A'	1415	1353	4.61
13	A'	1354	1295	12.92
14	A'	1273	1218	22.63
15	A'	1146	1097	2.66
16	A'	1087	1040	0.51
17	A'	1051	1005	0.28
18	A'	942	901	2.84
19	A'	863	826	1.74
20	A'	760	727	3.91
21	A'	399	381	0.77
22	A'	327	313	0.86
23	A'	155	148	1.49
24	A"	3128	2992	33.59
25	A"	3115	2979	45.83
26	A"	3084	2950	18.05
27	A"	3061	2928	1.95
28	A"	1504	1438	9.06
29	A"	1344	1286	0.19
30	A"	1320	1263	1.18
31	A"	1237	1183	1.11
32	A"	1094	1046	2.29
33	A"	939	898	3.07
34	A"	801	766	0.25
35	A"	745	712	4.75
36	A"	243	232	0.05
37	A"	190	181	21.21
38	A"	110	105	0.84
39	A"	88	84	3.40

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.849	0.000
C2	-0.227	-0.984	0.000
C3	0.000	0.523	0.000
C4	-1.312	1.307	0.000
C5	-1.093	2.817	0.000
H6	0.898	-3.101	0.000
H7	-0.790	-1.278	0.888
H8	-0.790	-1.278	-0.888
H9	0.592	0.803	-0.879
H10	0.592	0.803	0.879
H11	-1.904	1.022	0.878
H12	-1.904	1.022	-0.878
H13	-2.043	3.356	0.000
H14	-0.529	3.131	0.883
H15	-0.529	3.131	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8316	2.7487	4.1534	5.2844	1.3439	2.4202	2.4202	2.9056	2.9056	4.4551	4.4551	6.2340	5.4092	5.4092
C2	1.8316		1.5244	2.5350	3.8983	2.3970	1.0920	1.0920	2.1533	2.1533	2.7580	2.7580	4.7045	4.2198	4.2198
C3	2.7487	1.5244		1.5285	2.5404	3.7338	2.1586	2.1586	1.0961	1.0961	2.1551	2.1551	3.4923	2.8037	2.8037
C4	4.1534	2.5350	1.5285		1.5261	4.9307	2.7827	2.7827	2.1569	2.1569	1.0963	1.0963	2.1754	2.1733	2.1733
C5	5.2844	3.8983	2.5404	1.5261		6.2435	4.2013	4.2013	2.7686	2.7686	2.1569	2.1569	1.0926	1.0941	1.0941
H6	1.3439	2.3970	3.7338	4.9307	6.2435		2.6380	2.6380	4.0134	4.0134	5.0612	5.0612	7.0948	6.4541	6.4541
H7	2.4202	1.0920	2.1586	2.7827	4.2013	2.6380		1.7754	3.0602	2.4985	2.5555	3.1060	4.8819	4.4174	4.7592
H8	2.4202	1.0920	2.1586	2.7827	4.2013	2.6380	1.7754		2.4985	3.0602	3.1060	2.5555	4.8819	4.7592	4.4174
H9	2.9056	2.1533	1.0961	2.1569	2.7686	4.0134	3.0602	2.4985		1.7587	3.0600	2.5053	3.7724	3.1279	2.5838
H10	2.9056	2.1533	1.0961	2.1569	2.7686	4.0134	2.4985	3.0602	1.7587		2.5053	3.0600	3.7724	2.5838	3.1279
H11	4.4551	2.7580	2.1551	1.0963	2.1569	5.0612	2.5555	3.1060	3.0600	2.5053		1.7555	2.4976	2.5183	3.0730
H12	4.4551	2.7580	2.1551	1.0963	2.1569	5.0612	3.1060	2.5555	2.5053	3.0600	1.7555		2.4976	3.0730	2.5183
H13	6.2340	4.7045	3.4923	2.1754	1.0926	7.0948	4.8819	4.8819	3.7724	3.7724	2.4976	2.4976		1.7673	1.7673
H14	5.4092	4.2198	2.8037	2.1733	1.0941	6.4541	4.4174	4.7592	3.1279	2.5838	2.5183	3.0730	1.7673		1.7669
H15	5.4092	4.2198	2.8037	2.1733	1.0941	6.4541	4.7592	4.4174	2.5838	3.1279	3.0730	2.5183	1.7673	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.639	S1	C2	H7	109.118
S1	C2	H8	109.118	C2	S1	H6	96.821
C2	C3	C4	112.274	C2	C3	H9	109.426
C2	C3	H10	109.426	C3	C2	H7	110.087
C3	C2	H8	110.087	C3	C4	C5	112.543
C3	C4	H11	109.279	C3	C4	H12	109.279
C4	C3	H9	109.432	C4	C3	H10	109.432
C4	C5	H13	111.264	C4	C5	H14	111.009
C4	C5	H15	111.009	C5	C4	H11	109.581
C5	C4	H12	109.581	H7	C2	H8	108.767
H9	C3	H10	106.693	H11	C4	H12	106.387
H13	C5	H14	107.847	H13	C5	H15	107.847
H14	C5	H15	107.710

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

using model chemistry: wB97X-D/6-311G**

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	-0.043
2	C	-0.388
3	C	-0.254
4	C	-0.251
5	C	-0.317
6	H	0.071
7	H	0.159
8	H	0.159
9	H	0.138
10	H	0.138
11	H	0.119
12	H	0.119
13	H	0.121
14	H	0.115
15	H	0.115

	x	y	z	Total
	-1.850	0.213	0.000	1.862
CHELPG
AIM
ESP

	x	y	z
x	9.718	-1.489	0.000
y	-1.489	11.215	0.000
z	0.000	0.000	7.531

<r²>	262.683
(<r²>)^1/2	16.207

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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