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	hartrees
Energy at 0K	-556.380599
Energy at 298.15K
HF Energy	-556.380599
Nuclear repulsion energy	223.557229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3000	35.29
2	A'	3068	2947	36.94
3	A'	3044	2924	41.52
4	A'	3040	2919	19.27
5	A'	3031	2911	6.67
6	A'	2713	2606	6.47
7	A'	1507	1447	8.31
8	A'	1495	1436	1.59
9	A'	1486	1427	1.51
10	A'	1482	1423	1.14
11	A'	1411	1355	4.35
12	A'	1402	1347	4.87
13	A'	1340	1287	12.73
14	A'	1259	1209	23.71
15	A'	1144	1098	2.61
16	A'	1090	1047	0.45
17	A'	1053	1011	0.32
18	A'	936	899	3.02
19	A'	860	826	1.53
20	A'	760	730	3.69
21	A'	392	377	0.75
22	A'	323	310	0.83
23	A'	153	147	1.43
24	A"	3126	3003	35.76
25	A"	3117	2993	37.39
26	A"	3083	2961	16.05
27	A"	3060	2939	2.07
28	A"	1496	1437	9.10
29	A"	1335	1282	0.24
30	A"	1310	1258	1.08
31	A"	1230	1181	1.19
32	A"	1083	1040	2.72
33	A"	930	893	3.22
34	A"	796	764	0.28
35	A"	744	715	5.24
36	A"	249	239	0.02
37	A"	187	180	20.20
38	A"	113	109	1.19
39	A"	95	91	3.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.375	-1.849	0.000
C2	-0.236	-0.984	0.000
C3	0.000	0.518	0.000
C4	-1.302	1.312	0.000
C5	-1.072	2.817	0.000
H6	0.887	-3.105	0.000
H7	-0.800	-1.278	0.888
H8	-0.800	-1.278	-0.888
H9	0.596	0.792	-0.879
H10	0.596	0.792	0.879
H11	-1.898	1.031	0.877
H12	-1.898	1.031	-0.877
H13	-2.017	3.365	0.000
H14	-0.506	3.129	0.883
H15	-0.506	3.129	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8287	2.7377	4.1427	5.2689	1.3469	2.4185	2.4185	2.8905	2.8905	4.4473	4.4473	6.2209	5.3948	5.3948
C2	1.8287		1.5205	2.5316	3.8920	2.3996	1.0927	1.0927	2.1491	2.1491	2.7554	2.7554	4.7000	4.2159	4.2159
C3	2.7377	1.5205		1.5252	2.5366	3.7297	2.1573	2.1573	1.0967	1.0967	2.1528	2.1528	3.4895	2.8027	2.8027
C4	4.1427	2.5316	1.5252		1.5227	4.9295	2.7834	2.7834	2.1556	2.1556	1.0970	1.0970	2.1742	2.1720	2.1720
C5	5.2689	3.8920	2.5366	1.5227		6.2373	4.1988	4.1988	2.7668	2.7668	2.1546	2.1546	1.0931	1.0944	1.0944
H6	1.3469	2.3996	3.7297	4.9295	6.2373		2.6410	2.6410	4.0050	4.0050	5.0626	5.0626	7.0919	6.4485	6.4485
H7	2.4185	1.0927	2.1573	2.7834	4.1988	2.6410		1.7765	3.0588	2.4967	2.5563	3.1067	4.8813	4.4170	4.7589
H8	2.4185	1.0927	2.1573	2.7834	4.1988	2.6410	1.7765		2.4967	3.0588	3.1067	2.5563	4.8813	4.7589	4.4170
H9	2.8905	2.1491	1.0967	2.1556	2.7668	4.0050	3.0588	2.4967		1.7578	3.0596	2.5054	3.7716	3.1277	2.5842
H10	2.8905	2.1491	1.0967	2.1556	2.7668	4.0050	2.4967	3.0588	1.7578		2.5054	3.0596	3.7716	2.5842	3.1277
H11	4.4473	2.7554	2.1528	1.0970	2.1546	5.0626	2.5563	3.1067	3.0596	2.5054		1.7546	2.4965	2.5183	3.0725
H12	4.4473	2.7554	2.1528	1.0970	2.1546	5.0626	3.1067	2.5563	2.5054	3.0596	1.7546		2.4965	3.0725	2.5183
H13	6.2209	4.7000	3.4895	2.1742	1.0931	7.0919	4.8813	4.8813	3.7716	3.7716	2.4965	2.4965		1.7666	1.7666
H14	5.3948	4.2159	2.8027	2.1720	1.0944	6.4485	4.4170	4.7589	3.1277	2.5842	2.5183	3.0725	1.7666		1.7661
H15	5.3948	4.2159	2.8027	2.1720	1.0944	6.4485	4.7589	4.4170	2.5842	3.1277	3.0725	2.5183	1.7666	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.311	S1	C2	H7	109.152
S1	C2	H8	109.152	C2	S1	H6	96.993
C2	C3	C4	112.446	C2	C3	H9	109.331
C2	C3	H10	109.331	C3	C2	H7	110.221
C3	C2	H8	110.221	C3	C4	C5	112.658
C3	C4	H11	109.285	C3	C4	H12	109.285
C4	C3	H9	109.517	C4	C3	H10	109.517
C4	C5	H13	111.383	C4	C5	H14	111.127
C4	C5	H15	111.127	C5	C4	H11	109.595
C5	C4	H12	109.595	H7	C2	H8	108.761
H9	C3	H10	106.523	H11	C4	H12	106.215
H13	C5	H14	107.720	H13	C5	H15	107.720
H14	C5	H15	107.586

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

using model chemistry: HSEh1PBE/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	-0.053
2	C	-0.406
3	C	-0.272
4	C	-0.268
5	C	-0.334
6	H	0.082
7	H	0.167
8	H	0.167
9	H	0.146
10	H	0.146
11	H	0.127
12	H	0.127
13	H	0.126
14	H	0.122
15	H	0.122

	x	y	z	Total
	-1.855	0.237	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	9.761	-1.549	0.000
y	-1.549	11.393	0.000
z	0.000	0.000	7.528

<r²>	261.697
(<r²>)^1/2	16.177

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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