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	hartrees
Energy at 0K	-550.351958
Energy at 298.15K
HF Energy	-550.351958
Nuclear repulsion energy	220.127712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3105	2.49
2	A'	3341	2982	9.62
3	A'	3333	2974	0.00
4	A'	3311	2955	3.07
5	A'	3303	2947	5.10
6	A'	2959	2641	28.55
7	A'	1701	1518	2.19
8	A'	1690	1509	0.95
9	A'	1677	1497	0.25
10	A'	1668	1489	1.03
11	A'	1581	1411	0.33
12	A'	1539	1373	2.45
13	A'	1469	1311	1.54
14	A'	1374	1226	25.13
15	A'	1227	1095	0.44
16	A'	1151	1027	1.73
17	A'	1126	1005	1.45
18	A'	1039	927	4.86
19	A'	958	855	1.30
20	A'	875	781	0.38
21	A'	403	360	0.67
22	A'	336	300	0.39
23	A'	159	142	0.61
24	A"	3481	3107	4.36
25	A"	3450	3079	8.10
26	A"	3435	3065	0.11
27	A"	3409	3042	6.04
28	A"	1691	1509	3.53
29	A"	1434	1280	0.00
30	A"	1413	1261	0.02
31	A"	1343	1198	0.20
32	A"	1172	1046	0.14
33	A"	1007	898	0.64
34	A"	856	764	0.35
35	A"	786	701	6.81
36	A"	239	213	0.00
37	A"	211	189	10.48
38	A"	113	101	0.79
39	A"	95	85	0.24

Atom	x (Å)	y (Å)	z (Å)
S1	1.449	-1.849	0.000
C2	-0.187	-1.012	0.000
C3	0.000	0.537	0.000
C4	-1.365	1.295	0.000
C5	-1.182	2.840	0.000
H6	0.913	-3.102	0.000
H7	-0.774	-1.304	0.890
H8	-0.774	-1.304	-0.890
H9	0.583	0.836	-0.889
H10	0.583	0.836	0.889
H11	-1.947	0.995	0.889
H12	-1.947	0.995	-0.889
H13	-2.160	3.345	0.000
H14	-0.624	3.165	0.892
H15	-0.624	3.165	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8378	2.7917	4.2192	5.3761	1.3621	2.4558	2.4558	2.9583	2.9583	4.5181	4.5181	6.3245	5.4986	5.4986
C2	1.8378		1.5601	2.5897	3.9775	2.3619	1.1055	1.1055	2.1903	2.1903	2.8134	2.8134	4.7823	4.2930	4.2930
C3	2.7917	1.5601		1.5612	2.5879	3.7516	2.1867	2.1867	1.1042	1.1042	2.1892	2.1892	3.5422	2.8443	2.8443
C4	4.2192	2.5897	1.5612		1.5558	4.9515	2.8096	2.8096	2.1897	2.1897	1.1041	1.1041	2.1988	2.2005	2.2005
C5	5.3761	3.9775	2.5879	1.5558		6.2996	4.2576	4.2576	2.8137	2.8137	2.1862	2.1862	1.1009	1.1008	1.1008
H6	1.3621	2.3619	3.7516	4.9515	6.2996		2.6212	2.6212	4.0504	4.0504	5.0749	5.0749	7.1413	6.5137	6.5137
H7	2.4558	1.1055	2.1867	2.8096	4.2576	2.6212		1.7800	3.0962	2.5341	2.5810	3.1347	4.9319	4.4714	4.8134
H8	2.4558	1.1055	2.1867	2.8096	4.2576	2.6212	1.7800		2.5341	3.0962	3.1347	2.5810	4.9319	4.8134	4.4714
H9	2.9583	2.1903	1.1042	2.1897	2.8137	4.0504	3.0962	2.5341		1.7781	3.0965	2.5351	3.8216	3.1705	2.6230
H10	2.9583	2.1903	1.1042	2.1897	2.8137	4.0504	2.5341	3.0962	1.7781		2.5351	3.0965	3.8216	2.6230	3.1705
H11	4.5181	2.8134	2.1892	1.1041	2.1862	5.0749	2.5810	3.1347	3.0965	2.5351		1.7779	2.5214	2.5415	3.1033
H12	4.5181	2.8134	2.1892	1.1041	2.1862	5.0749	3.1347	2.5810	2.5351	3.0965	1.7779		2.5214	3.1033	2.5415
H13	6.3245	4.7823	3.5422	2.1988	1.1009	7.1413	4.9319	4.9319	3.8216	3.8216	2.5214	2.5214		1.7846	1.7846
H14	5.4986	4.2930	2.8443	2.2005	1.1008	6.5137	4.4714	4.8134	3.1705	2.6230	2.5415	3.1033	1.7846		1.7837
H15	5.4986	4.2930	2.8443	2.2005	1.1008	6.5137	4.8134	4.4714	2.6230	3.1705	3.1033	2.5415	1.7846	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	110.219	S1	C2	H7	110.619
S1	C2	H8	110.619	C2	S1	H6	93.956
C2	C3	C4	112.128	C2	C3	H9	109.396
C2	C3	H10	109.396	C3	C2	H7	109.042
C3	C2	H8	109.042	C3	C4	C5	112.245
C3	C4	H11	109.238	C3	C4	H12	109.238
C4	C3	H9	109.273	C4	C3	H10	109.273
C4	C5	H13	110.550	C4	C5	H14	110.686
C4	C5	H15	110.686	C5	C4	H11	109.374
C5	C4	H12	109.374	H7	C2	H8	107.228
H9	C3	H10	107.251	H11	C4	H12	107.243
H13	C5	H14	108.301	H13	C5	H15	108.301
H14	C5	H15	108.230

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

using model chemistry: B3LYP/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	0.089
2	C	-0.213
3	C	-0.131
4	C	-0.127
5	C	-0.218
6	H	-0.028
7	H	0.069
8	H	0.069
9	H	0.070
10	H	0.070
11	H	0.067
12	H	0.067
13	H	0.072
14	H	0.072
15	H	0.072

	x	y	z	Total
	-0.912	-0.156	0.000	0.926
CHELPG
AIM
ESP

	x	y	z
x	4.515	-0.783	0.000
y	-0.783	5.539	0.000
z	0.000	0.000	3.188

<r²>	267.317
(<r²>)^1/2	16.350

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

using model chemistry: B3LYP/STO-3G

States and conformations

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