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	hartrees
Energy at 0K	-38.698945
Energy at 298.15K
HF Energy	-38.698945
Nuclear repulsion energy	100.315846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3014	81.58
2	A'	3073	2976	55.61
3	A'	3044	2948	37.08
4	A'	3029	2933	28.93
5	A'	3022	2927	51.86
6	A'	2481	2403	72.31
7	A'	1522	1473	12.20
8	A'	1509	1462	1.10
9	A'	1504	1456	1.40
10	A'	1488	1441	2.78
11	A'	1424	1379	5.16
12	A'	1393	1349	5.04
13	A'	1343	1301	13.13
14	A'	1269	1229	31.72
15	A'	1131	1095	5.82
16	A'	1078	1044	1.58
17	A'	1034	1001	1.59
18	A'	916	887	4.89
19	A'	818	792	3.05
20	A'	690	668	11.18
21	A'	382	369	1.25
22	A'	307	297	2.44
23	A'	148	143	2.21
24	A"	3150	3050	90.41
25	A"	3116	3018	115.55
26	A"	3096	2998	9.21
27	A"	3060	2964	7.18
28	A"	1509	1461	10.67
29	A"	1328	1286	0.06
30	A"	1303	1262	0.61
31	A"	1221	1182	1.05
32	A"	1069	1035	1.22
33	A"	928	899	4.78
34	A"	796	771	0.62
35	A"	744	721	10.95
36	A"	226	219	0.02
37	A"	174	169	27.93
38	A"	105	102	1.51
39	A"	89	87	4.53

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.933	0.000
C2	-0.286	-0.984	0.000
C3	0.000	0.539	0.000
C4	-1.316	1.375	0.000
C5	-1.036	2.906	0.000
H6	0.849	-3.216	0.000
H7	-0.847	-1.283	0.900
H8	-0.847	-1.283	-0.900
H9	0.603	0.800	-0.889
H10	0.603	0.800	0.889
H11	-1.922	1.109	0.888
H12	-1.922	1.109	-0.888
H13	-1.977	3.484	0.000
H14	-0.455	3.201	0.893
H15	-0.455	3.201	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9248	2.8352	4.2728	5.4122	1.3909	2.4953	2.4953	2.9796	2.9796	4.5827	4.5827	6.3774	5.5277	5.5277
C2	1.9248		1.5494	2.5736	3.9609	2.5045	1.1015	1.1015	2.1826	2.1826	2.8009	2.8009	4.7770	4.2821	4.2821
C3	2.8352	1.5494		1.5593	2.5835	3.8498	2.2014	2.2014	1.1055	1.1055	2.1927	2.1927	3.5471	2.8444	2.8444
C4	4.2728	2.5736	1.5593		1.5563	5.0759	2.8448	2.8448	2.1921	2.1921	1.1072	1.1072	2.2103	2.2076	2.2076
C5	5.4122	3.9609	2.5835	1.5563		6.4053	4.2882	4.2882	2.8126	2.8126	2.1908	2.1908	1.1044	1.1054	1.1054
H6	1.3909	2.5045	3.8498	5.0759	6.4053		2.7247	2.7247	4.1206	4.1206	5.2132	5.2132	7.2718	6.6087	6.6087
H7	2.4953	1.1015	2.2014	2.8448	4.2882	2.7247		1.7996	3.1051	2.5381	2.6227	3.1742	4.9810	4.5008	4.8447
H8	2.4953	1.1015	2.2014	2.8448	4.2882	2.7247	1.7996		2.5381	3.1051	3.1742	2.6227	4.9810	4.8447	4.5008
H9	2.9796	2.1826	1.1055	2.1921	2.8126	4.1206	3.1051	2.5381		1.7777	3.1032	2.5440	3.8277	3.1716	2.6238
H10	2.9796	2.1826	1.1055	2.1921	2.8126	4.1206	2.5381	3.1051	1.7777		2.5440	3.1032	3.8277	2.6238	3.1716
H11	4.5827	2.8009	2.1927	1.1072	2.1908	5.2132	2.6227	3.1742	3.1032	2.5440		1.7764	2.5360	2.5544	3.1141
H12	4.5827	2.8009	2.1927	1.1072	2.1908	5.2132	3.1742	2.6227	2.5440	3.1032	1.7764		2.5360	3.1141	2.5544
H13	6.3774	4.7770	3.5471	2.2103	1.1044	7.2718	4.9810	4.9810	3.8277	3.8277	2.5360	2.5360		1.7868	1.7868
H14	5.5277	4.2821	2.8444	2.2076	1.1054	6.6087	4.5008	4.8447	3.1716	2.6238	2.5544	3.1141	1.7868		1.7859
H15	5.5277	4.2821	2.8444	2.2076	1.1054	6.6087	4.8447	4.5008	2.6238	3.1716	3.1141	2.5544	1.7868	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.913	S1	C2	H7	107.977
S1	C2	H8	107.977	C2	S1	H6	96.795
C2	C3	C4	111.758	C2	C3	H9	109.454
C2	C3	H10	109.454	C3	C2	H7	111.160
C3	C2	H8	111.160	C3	C4	C5	112.037
C3	C4	H11	109.463	C3	C4	H12	109.463
C4	C3	H9	109.514	C4	C3	H10	109.514
C4	C5	H13	111.213	C4	C5	H14	110.938
C4	C5	H15	110.938	C5	C4	H11	109.525
C5	C4	H12	109.525	H7	C2	H8	109.544
H9	C3	H10	107.030	H11	C4	H12	106.681
H13	C5	H14	107.918	H13	C5	H15	107.918
H14	C5	H15	107.770

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

using model chemistry: B3LYP/CEP-31G

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	-0.013
2	C	-0.477
3	C	-0.200
4	C	-0.184
5	C	-0.406
6	H	0.035
7	H	0.171
8	H	0.171
9	H	0.130
10	H	0.130
11	H	0.109
12	H	0.109
13	H	0.164
14	H	0.129
15	H	0.129

	x	y	z	Total
	-2.181	0.281	0.000	2.199
CHELPG
AIM
ESP

	x	y	z
x	9.198	-1.867	0.000
y	-1.867	10.976	0.000
z	0.000	0.000	6.068

<r²>	188.168
(<r²>)^1/2	13.717

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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