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	hartrees
Energy at 0K	-556.708745
Energy at 298.15K
HF Energy	-556.708745
Nuclear repulsion energy	222.521276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2981	53.61
2	A'	3054	2941	47.50
3	A'	3028	2917	55.61
4	A'	3026	2914	13.10
5	A'	3015	2904	17.94
6	A'	2635	2538	19.46
7	A'	1537	1480	5.71
8	A'	1524	1468	1.45
9	A'	1512	1456	0.73
10	A'	1507	1452	2.07
11	A'	1431	1378	2.02
12	A'	1403	1352	5.39
13	A'	1349	1299	13.69
14	A'	1267	1220	33.75
15	A'	1138	1096	2.01
16	A'	1068	1028	0.69
17	A'	1034	996	0.30
18	A'	927	893	2.44
19	A'	847	816	1.05
20	A'	733	707	5.23
21	A'	381	367	0.76
22	A'	312	301	1.09
23	A'	148	142	1.53
24	A"	3108	2994	52.61
25	A"	3093	2979	60.20
26	A"	3064	2952	16.03
27	A"	3038	2926	4.04
28	A"	1530	1474	7.95
29	A"	1350	1301	0.21
30	A"	1324	1275	1.31
31	A"	1241	1196	0.95
32	A"	1086	1046	3.09
33	A"	930	896	2.90
34	A"	791	762	0.32
35	A"	737	710	4.22
36	A"	247	238
37	A"	143	138	8.59
38	A"	104	100	0.16
39	A"	66	64	16.75

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.857	0.000
C2	-0.238	-0.988	0.000
C3	0.000	0.521	0.000
C4	-1.312	1.316	0.000
C5	-1.083	2.830	0.000
H6	0.896	-3.115	0.000
H7	-0.799	-1.287	0.888
H8	-0.799	-1.287	-0.888
H9	0.595	0.795	-0.879
H10	0.595	0.795	0.879
H11	-1.907	1.036	0.878
H12	-1.907	1.036	-0.878
H13	-2.032	3.374	0.000
H14	-0.519	3.145	0.884
H15	-0.519	3.145	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8428	2.7533	4.1662	5.2983	1.3507	2.4281	2.4281	2.9038	2.9038	4.4717	4.4717	6.2493	5.4253	5.4253
C2	1.8428		1.5284	2.5428	3.9110	2.4102	1.0923	1.0923	2.1556	2.1556	2.7671	2.7671	4.7168	4.2362	4.2362
C3	2.7533	1.5284		1.5343	2.5502	3.7453	2.1671	2.1671	1.0964	1.0964	2.1620	2.1620	3.5024	2.8167	2.8167
C4	4.1662	2.5428	1.5343		1.5310	4.9513	2.7977	2.7977	2.1641	2.1641	1.0971	1.0971	2.1798	2.1804	2.1804
C5	5.2983	3.9110	2.5502	1.5310		6.2661	4.2210	4.2210	2.7808	2.7808	2.1607	2.1607	1.0938	1.0946	1.0946
H6	1.3507	2.4102	3.7453	4.9513	6.2661		2.6472	2.6472	4.0188	4.0188	5.0857	5.0857	7.1192	6.4787	6.4787
H7	2.4281	1.0923	2.1671	2.7977	4.2210	2.6472		1.7769	3.0660	2.5051	2.5735	3.1214	4.9019	4.4404	4.7809
H8	2.4281	1.0923	2.1671	2.7977	4.2210	2.6472	1.7769		2.5051	3.0660	3.1214	2.5735	4.9019	4.7809	4.4404
H9	2.9038	2.1556	1.0964	2.1641	2.7808	4.0188	3.0660	2.5051		1.7588	3.0675	2.5142	3.7852	3.1422	2.6010
H10	2.9038	2.1556	1.0964	2.1641	2.7808	4.0188	2.5051	3.0660	1.7588		2.5142	3.0675	3.7852	2.6010	3.1422
H11	4.4717	2.7671	2.1620	1.0971	2.1607	5.0857	2.5735	3.1214	3.0675	2.5142		1.7559	2.5003	2.5250	3.0788
H12	4.4717	2.7671	2.1620	1.0971	2.1607	5.0857	3.1214	2.5735	2.5142	3.0675	1.7559		2.5003	3.0788	2.5250
H13	6.2493	4.7168	3.5024	2.1798	1.0938	7.1192	4.9019	4.9019	3.7852	3.7852	2.5003	2.5003		1.7672	1.7672
H14	5.4253	4.2362	2.8167	2.1804	1.0946	6.4787	4.4404	4.7809	3.1422	2.6010	2.5250	3.0788	1.7672		1.7671
H15	5.4253	4.2362	2.8167	2.1804	1.0946	6.4787	4.7809	4.4404	2.6010	3.1422	3.0788	2.5250	1.7672	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.164	S1	C2	H7	108.938
S1	C2	H8	108.938	C2	S1	H6	96.794
C2	C3	C4	112.253	C2	C3	H9	109.314
C2	C3	H10	109.314	C3	C2	H7	110.459
C3	C2	H8	110.459	C3	C4	C5	112.606
C3	C4	H11	109.372	C3	C4	H12	109.372
C4	C3	H9	109.573	C4	C3	H10	109.573
C4	C5	H13	111.203	C4	C5	H14	111.196
C4	C5	H15	111.196	C5	C4	H11	109.495
C5	C4	H12	109.495	H7	C2	H8	108.849
H9	C3	H10	106.653	H11	C4	H12	106.304
H13	C5	H14	107.714	H13	C5	H15	107.714
H14	C5	H15	107.642

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

using model chemistry: TPSSh/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	-0.127
2	C	-0.544
3	C	-0.413
4	C	-0.391
5	C	-0.605
6	H	0.149
7	H	0.238
8	H	0.238
9	H	0.218
10	H	0.218
11	H	0.200
12	H	0.200
13	H	0.208
14	H	0.205
15	H	0.205

	x	y	z	Total
	-1.912	0.258	0.000	1.930
CHELPG
AIM
ESP

	x	y	z
x	9.705	-1.591	0.000
y	-1.591	11.332	0.000
z	0.000	0.000	7.387

<r²>	264.237
(<r²>)^1/2	16.255

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

using model chemistry: TPSSh/6-311G*

States and conformations

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