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	hartrees
Energy at 0K	-550.173730
Energy at 298.15K
HF Energy	-550.173730
Nuclear repulsion energy	218.148307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3119	4.11
2	A'	3235	2993	13.21
3	A'	3225	2984	0.01
4	A'	3209	2969	4.23
5	A'	3190	2951	7.58
6	A'	2838	2625	36.44
7	A'	1657	1533	1.83
8	A'	1645	1522	0.81
9	A'	1631	1509	0.30
10	A'	1622	1501	1.12
11	A'	1533	1419	0.47
12	A'	1480	1369	2.26
13	A'	1420	1313	1.28
14	A'	1330	1230	29.29
15	A'	1183	1095	0.28
16	A'	1103	1021	2.44
17	A'	1079	998	1.24
18	A'	996	922	4.08
19	A'	920	851	1.04
20	A'	832	770	0.39
21	A'	390	361	0.65
22	A'	323	299	0.36
23	A'	154	143	0.54
24	A"	3374	3122	6.86
25	A"	3341	3091	11.30
26	A"	3324	3075	0.19
27	A"	3292	3046	8.69
28	A"	1648	1525	3.28
29	A"	1393	1288	0.00
30	A"	1371	1268	0.03
31	A"	1301	1204	0.24
32	A"	1134	1049	0.08
33	A"	977	904	0.71
34	A"	832	770	0.32
35	A"	765	707	6.83
36	A"	233	216	0.01
37	A"	192	177	8.79
38	A"	109	101	0.82
39	A"	92	85	0.22

Atom	x (Å)	y (Å)	z (Å)
S1	1.460	-1.869	0.000
C2	-0.193	-1.021	0.000
C3	0.000	0.541	0.000
C4	-1.375	1.311	0.000
C5	-1.186	2.868	0.000
H6	0.909	-3.130	0.000
H7	-0.784	-1.314	0.897
H8	-0.784	-1.314	-0.897
H9	0.588	0.841	-0.896
H10	0.588	0.841	0.896
H11	-1.962	1.011	0.896
H12	-1.962	1.011	-0.896
H13	-2.171	3.378	0.000
H14	-0.625	3.195	0.898
H15	-0.625	3.195	-0.898

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8576	2.8182	4.2597	5.4264	1.3761	2.4796	2.4796	2.9847	2.9847	4.5615	4.5615	6.3810	5.5500	5.5500
C2	1.8576		1.5738	2.6136	4.0137	2.3800	1.1141	1.1141	2.2082	2.2082	2.8390	2.8390	4.8231	4.3321	4.3321
C3	2.8182	1.5738		1.5753	2.6117	3.7825	2.2056	2.2056	1.1124	1.1124	2.2075	2.2075	3.5721	2.8706	2.8706
C4	4.2597	2.6136	1.5753		1.5691	4.9935	2.8362	2.8362	2.2077	2.2077	1.1123	1.1123	2.2157	2.2185	2.2185
C5	5.4264	4.0137	2.6117	1.5691		6.3539	4.2967	4.2967	2.8389	2.8389	2.2033	2.2033	1.1089	1.1087	1.1087
H6	1.3761	2.3800	3.7825	4.9935	6.3539		2.6398	2.6398	4.0836	4.0836	5.1179	5.1179	7.2003	6.5705	6.5705
H7	2.4796	1.1141	2.2056	2.8362	4.2967	2.6398		1.7942	3.1213	2.5549	2.6066	3.1636	4.9747	4.5125	4.8566
H8	2.4796	1.1141	2.2056	2.8362	4.2967	2.6398	1.7942		2.5549	3.1213	3.1636	2.6066	4.9747	4.8566	4.5125
H9	2.9847	2.2082	1.1124	2.2077	2.8389	4.0836	3.1213	2.5549		1.7918	3.1210	2.5555	3.8536	3.1989	2.6483
H10	2.9847	2.2082	1.1124	2.2077	2.8389	4.0836	2.5549	3.1213	1.7918		2.5555	3.1210	3.8536	2.6483	3.1989
H11	4.5615	2.8390	2.2075	1.1123	2.2033	5.1179	2.6066	3.1636	3.1210	2.5555		1.7914	2.5398	2.5614	3.1272
H12	4.5615	2.8390	2.2075	1.1123	2.2033	5.1179	3.1636	2.6066	2.5555	3.1210	1.7914		2.5398	3.1272	2.5614
H13	6.3810	4.8231	3.5721	2.2157	1.1089	7.2003	4.9747	4.9747	3.8536	3.8536	2.5398	2.5398		1.7974	1.7974
H14	5.5500	4.3321	2.8706	2.2185	1.1087	6.5705	4.5125	4.8566	3.1989	2.6483	2.5614	3.1272	1.7974		1.7968
H15	5.5500	4.3321	2.8706	2.2185	1.1087	6.5705	4.8566	4.5125	2.6483	3.1989	3.1272	2.5614	1.7974	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	110.155	S1	C2	H7	110.600
S1	C2	H8	110.600	C2	S1	H6	93.586
C2	C3	C4	112.188	C2	C3	H9	109.377
C2	C3	H10	109.377	C3	C2	H7	109.079
C3	C2	H8	109.079	C3	C4	C5	112.322
C3	C4	H11	109.233	C3	C4	H12	109.233
C4	C3	H9	109.243	C4	C3	H10	109.243
C4	C5	H13	110.479	C4	C5	H14	110.711
C4	C5	H15	110.711	C5	C4	H11	109.326
C5	C4	H12	109.326	H7	C2	H8	107.261
H9	C3	H10	107.288	H11	C4	H12	107.271
H13	C5	H14	108.299	H13	C5	H15	108.299
H14	C5	H15	108.255

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

using model chemistry: BLYP/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	0.091
2	C	-0.207
3	C	-0.128
4	C	-0.125
5	C	-0.212
6	H	-0.030
7	H	0.066
8	H	0.066
9	H	0.068
10	H	0.068
11	H	0.066
12	H	0.066
13	H	0.071
14	H	0.070
15	H	0.070

	x	y	z	Total
	-0.842	-0.134	0.000	0.853
CHELPG
AIM
ESP

	x	y	z
x	4.664	-0.848	0.000
y	-0.848	5.774	0.000
z	0.000	0.000	3.243

<r²>	271.818
(<r²>)^1/2	16.487

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

using model chemistry: BLYP/STO-3G

States and conformations

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