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	hartrees
Energy at 0K	-554.873121
Energy at 298.15K
HF Energy	-554.873121
Nuclear repulsion energy	223.462427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3223	2928	65.69
2	A'	3204	2911	39.35
3	A'	3165	2875	41.21
4	A'	3158	2869	16.55
5	A'	3150	2862	33.33
6	A'	2865	2603	9.26
7	A'	1630	1481	4.59
8	A'	1618	1470	1.25
9	A'	1613	1466	2.95
10	A'	1609	1461	0.41
11	A'	1542	1401	2.80
12	A'	1529	1390	5.87
13	A'	1462	1329	14.55
14	A'	1373	1248	32.61
15	A'	1222	1110	1.93	8.78	0.20	0.34
16	A'	1133	1029	0.61
17	A'	1099	998	0.27
18	A'	999	907	2.05
19	A'	919	835	1.85
20	A'	797	724	6.94
21	A'	416	378	0.77
22	A'	343	312	1.08
23	A'	164	149	1.49
24	A"	3256	2958	43.33
25	A"	3220	2926	89.57
26	A"	3198	2905	8.32
27	A"	3171	2881	4.87
28	A"	1615	1467	6.69
29	A"	1441	1310	0.08
30	A"	1417	1287	1.34
31	A"	1334	1212	0.67
32	A"	1174	1067	2.65
33	A"	999	908	1.97
34	A"	853	775	0.23
35	A"	791	719	2.81
36	A"	262	238	0.03
37	A"	196	178	19.91
38	A"	117	106	2.11
39	A"	98	89	4.64

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.849	0.000
C2	-0.220	-0.985	0.000
C3	0.000	0.526	0.000
C4	-1.317	1.305	0.000
C5	-1.107	2.817	0.000
H6	0.931	-3.097	0.000
H7	-0.776	-1.284	0.879
H8	-0.776	-1.284	-0.879
H9	0.587	0.803	-0.873
H10	0.587	0.803	0.873
H11	-1.904	1.021	0.872
H12	-1.904	1.021	-0.872
H13	-2.057	3.343	0.000
H14	-0.551	3.136	0.878
H15	-0.551	3.136	-0.878

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8284	2.7521	4.1568	5.2932	1.3306	2.4067	2.4067	2.9057	2.9057	4.4560	4.4560	6.2330	5.4218	5.4218
C2	1.8284		1.5263	2.5388	3.9046	2.4047	1.0826	1.0826	2.1470	2.1470	2.7604	2.7604	4.7020	4.2268	4.2268
C3	2.7521	1.5263		1.5298	2.5453	3.7398	2.1561	2.1561	1.0875	1.0875	2.1515	2.1515	3.4886	2.8090	2.8090
C4	4.1568	2.5388	1.5298		1.5274	4.9418	2.7865	2.7865	2.1528	2.1528	1.0883	1.0883	2.1689	2.1707	2.1707
C5	5.2932	3.9046	2.5453	1.5274		6.2554	4.2075	4.2075	2.7724	2.7724	2.1497	2.1497	1.0856	1.0868	1.0868
H6	1.3306	2.4047	3.7398	4.9418	6.2554		2.6406	2.6406	4.0112	4.0112	5.0744	5.0744	7.0992	6.4666	6.4666
H7	2.4067	1.0826	2.1561	2.7865	4.2075	2.6406		1.7588	3.0466	2.4925	2.5659	3.1064	4.8809	4.4258	4.7618
H8	2.4067	1.0826	2.1561	2.7865	4.2075	2.6406	1.7588		2.4925	3.0466	3.1064	2.5659	4.8809	4.7618	4.4258
H9	2.9057	2.1470	1.0875	2.1528	2.7724	4.0112	3.0466	2.4925		1.7451	3.0480	2.4997	3.7683	3.1306	2.5956
H10	2.9057	2.1470	1.0875	2.1528	2.7724	4.0112	2.4925	3.0466	1.7451		2.4997	3.0480	3.7683	2.5956	3.1306
H11	4.4560	2.7604	2.1515	1.0883	2.1497	5.0744	2.5659	3.1064	3.0480	2.4997		1.7430	2.4850	2.5107	3.0599
H12	4.4560	2.7604	2.1515	1.0883	2.1497	5.0744	3.1064	2.5659	2.4997	3.0480	1.7430		2.4850	3.0599	2.5107
H13	6.2330	4.7020	3.4886	2.1689	1.0856	7.0992	4.8809	4.8809	3.7683	3.7683	2.4850	2.4850		1.7550	1.7550
H14	5.4218	4.2268	2.8090	2.1707	1.0868	6.4666	4.4258	4.7618	3.1306	2.5956	2.5107	3.0599	1.7550		1.7555
H15	5.4218	4.2268	2.8090	2.1707	1.0868	6.4666	4.7618	4.4258	2.5956	3.1306	3.0599	2.5107	1.7550	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.915	S1	C2	H7	108.820
S1	C2	H8	108.820	C2	S1	H6	97.902
C2	C3	C4	112.342	C2	C3	H9	109.297
C2	C3	H10	109.297	C3	C2	H7	110.304
C3	C2	H8	110.304	C3	C4	C5	112.726
C3	C4	H11	109.366	C3	C4	H12	109.366
C4	C3	H9	109.517	C4	C3	H10	109.517
C4	C5	H13	111.081	C4	C5	H14	111.149
C4	C5	H15	111.149	C5	C4	H11	109.390
C5	C4	H12	109.390	H7	C2	H8	108.638
H9	C3	H10	106.711	H11	C4	H12	106.406
H13	C5	H14	107.781	H13	C5	H15	107.781
H14	C5	H15	107.739

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

using model chemistry: HF/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	-0.034
2	C	-0.314
3	C	-0.198
4	C	-0.195
5	C	-0.233
6	H	0.043
7	H	0.130
8	H	0.130
9	H	0.110
10	H	0.110
11	H	0.090
12	H	0.090
13	H	0.094
14	H	0.089
15	H	0.089

	x	y	z	Total
	-1.941	0.243	0.000	1.957
CHELPG
AIM
ESP

	x	y	z
x	9.322	-1.450	0.000
y	-1.450	10.652	0.000
z	0.000	0.000	7.230

<r²>	263.433
(<r²>)^1/2	16.231

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

using model chemistry: HF/6-311G**

States and conformations

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