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	hartrees
Energy at 0K	-553.681320
Energy at 298.15K
HF Energy	-553.681320
Nuclear repulsion energy	217.720285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	3017	37.94
2	A'	3017	3000	22.77
3	A'	2980	2964	24.42
4	A'	2971	2955	19.91
5	A'	2962	2946	12.53
6	A'	2361	2348	50.05
7	A'	1538	1529	6.14
8	A'	1524	1516	1.76
9	A'	1513	1505	0.82
10	A'	1497	1489	2.52
11	A'	1424	1416	1.99
12	A'	1366	1358	3.83
13	A'	1335	1328	7.94
14	A'	1244	1237	35.26
15	A'	1108	1102	5.18
16	A'	1011	1005	3.62
17	A'	975	970	1.74
18	A'	891	887	1.74
19	A'	792	787	1.99
20	A'	653	650	9.88
21	A'	381	379	1.48
22	A'	301	300	2.27
23	A'	149	148	2.07
24	A"	3079	3062	26.51
25	A"	3037	3020	54.94
26	A"	3017	3000	3.27
27	A"	2986	2970	2.95
28	A"	1531	1523	7.45
29	A"	1343	1336	0.04
30	A"	1317	1310	0.58
31	A"	1230	1223	0.67
32	A"	1072	1066	0.09
33	A"	925	919	2.38
34	A"	790	786	0.02
35	A"	744	740	6.78
36	A"	237	236
37	A"	159	158	18.95
38	A"	111	111	4.93
39	A"	97	97	3.74

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.945	0.000
C2	-0.307	-0.976	0.000
C3	0.000	0.538	0.000
C4	-1.309	1.386	0.000
C5	-1.011	2.913	0.000
H6	0.819	-3.216	0.000
H7	-0.860	-1.271	0.902
H8	-0.860	-1.271	-0.902
H9	0.600	0.790	-0.892
H10	0.600	0.790	0.892
H11	-1.910	1.126	0.891
H12	-1.910	1.126	-0.891
H13	-1.948	3.495	0.000
H14	-0.429	3.194	0.894
H15	-0.429	3.194	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9467	2.8416	4.2817	5.4155	1.3896	2.5082	2.5082	2.9809	2.9809	4.5890	4.5890	6.3778	5.5217	5.5217
C2	1.9467		1.5450	2.5655	3.9524	2.5073	1.0988	1.0988	2.1761	2.1761	2.7896	2.7896	4.7623	4.2667	4.2667
C3	2.8416	1.5450		1.5597	2.5814	3.8425	2.1973	2.1973	1.1040	1.1040	2.1881	2.1881	3.5407	2.8351	2.8351
C4	4.2817	2.5655	1.5597		1.5565	5.0701	2.8418	2.8418	2.1900	2.1900	1.1052	1.1052	2.2037	2.2013	2.2013
C5	5.4155	3.9524	2.5814	1.5565		6.3967	4.2834	4.2834	2.8108	2.8108	2.1897	2.1897	1.1027	1.1032	1.1032
H6	1.3896	2.5073	3.8425	5.0701	6.3967		2.7232	2.7232	4.1097	4.1097	5.2055	5.2055	7.2589	6.5916	6.5916
H7	2.5082	1.0988	2.1973	2.8418	4.2834	2.7232		1.8050	3.0982	2.5256	2.6175	3.1728	4.9713	4.4863	4.8326
H8	2.5082	1.0988	2.1973	2.8418	4.2834	2.7232	1.8050		2.5256	3.0982	3.1728	2.6175	4.9713	4.8326	4.4863
H9	2.9809	2.1761	1.1040	2.1900	2.8108	4.1097	3.0982	2.5256		1.7841	3.0969	2.5324	3.8217	3.1670	2.6154
H10	2.9809	2.1761	1.1040	2.1900	2.8108	4.1097	2.5256	3.0982	1.7841		2.5324	3.0969	3.8217	2.6154	3.1670
H11	4.5890	2.7896	2.1881	1.1052	2.1897	5.2055	2.6175	3.1728	3.0969	2.5324		1.7813	2.5307	2.5438	3.1073
H12	4.5890	2.7896	2.1881	1.1052	2.1897	5.2055	3.1728	2.6175	2.5324	3.0969	1.7813		2.5307	3.1073	2.5438
H13	6.3778	4.7623	3.5407	2.2037	1.1027	7.2589	4.9713	4.9713	3.8217	3.8217	2.5307	2.5307		1.7881	1.7881
H14	5.5217	4.2667	2.8351	2.2013	1.1032	6.5916	4.4863	4.8326	3.1670	2.6154	2.5438	3.1073	1.7881		1.7879
H15	5.5217	4.2667	2.8351	2.2013	1.1032	6.5916	4.8326	4.4863	2.6154	3.1670	3.1073	2.5438	1.7881	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.395	S1	C2	H7	107.608
S1	C2	H8	107.608	C2	S1	H6	96.004
C2	C3	C4	111.443	C2	C3	H9	109.345
C2	C3	H10	109.345	C3	C2	H7	111.312
C3	C2	H8	111.312	C3	C4	C5	111.862
C3	C4	H11	109.196	C3	C4	H12	109.196
C4	C3	H9	109.412	C4	C3	H10	109.412
C4	C5	H13	110.777	C4	C5	H14	110.558
C4	C5	H15	110.558	C5	C4	H11	109.541
C5	C4	H12	109.541	H7	C2	H8	110.439
H9	C3	H10	107.811	H11	C4	H12	107.397
H13	C5	H14	108.307	H13	C5	H15	108.307
H14	C5	H15	108.246

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

using model chemistry: BLYP/3-21G

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	-0.014
2	C	-0.545
3	C	-0.337
4	C	-0.345
5	C	-0.517
6	H	0.064
7	H	0.212
8	H	0.212
9	H	0.193
10	H	0.193
11	H	0.175
12	H	0.175
13	H	0.177
14	H	0.178
15	H	0.178

	x	y	z	Total
	-2.074	0.367	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	8.686	-1.624	0.000
y	-1.624	10.777	0.000
z	0.000	0.000	6.408

<r²>	274.624
(<r²>)^1/2	16.572

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

using model chemistry: BLYP/3-21G

States and conformations

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