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	hartrees
Energy at 0K	-556.619981
Energy at 298.15K
HF Energy	-556.619981
Nuclear repulsion energy	223.337023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3001	31.79
2	A'	3090	2940	35.51
3	A'	3068	2920	41.30
4	A'	3065	2917	12.57
5	A'	3056	2907	9.81
6	A'	2737	2604	16.27
7	A'	1525	1451	5.20
8	A'	1513	1440	1.43
9	A'	1505	1432	1.91
10	A'	1500	1428	1.17
11	A'	1430	1361	2.92
12	A'	1416	1347	5.37
13	A'	1352	1286	10.33
14	A'	1266	1205	23.51
15	A'	1150	1094	2.39
16	A'	1092	1039	0.47
17	A'	1056	1005	0.56
18	A'	942	896	3.48
19	A'	866	824	1.58
20	A'	765	728	3.61
21	A'	393	374	0.91
22	A'	323	308	1.03
23	A'	154	147	1.61
24	A"	3152	3000	45.05
25	A"	3148	2995	22.20
26	A"	3114	2963	15.89
27	A"	3091	2941	3.01
28	A"	1516	1443	7.50
29	A"	1345	1280	0.20
30	A"	1320	1256	0.74
31	A"	1240	1180	0.65
32	A"	1090	1037	0.96
33	A"	935	890	2.08
34	A"	799	760	0.01
35	A"	746	710	5.06
36	A"	252	240	0.02
37	A"	183	174	19.31
38	A"	113	107	1.61
39	A"	99	94	4.70

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.848	0.000
C2	-0.230	-0.985	0.000
C3	0.000	0.521	0.000
C4	-1.308	1.309	0.000
C5	-1.086	2.817	0.000
H6	0.901	-3.102	0.000
H7	-0.797	-1.281	0.887
H8	-0.797	-1.281	-0.887
H9	0.595	0.797	-0.878
H10	0.595	0.797	0.878
H11	-1.903	1.025	0.877
H12	-1.903	1.025	-0.877
H13	-2.035	3.359	0.000
H14	-0.522	3.133	0.883
H15	-0.522	3.133	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8299	2.7430	4.1487	5.2783	1.3436	2.4210	2.4210	2.8962	2.8962	4.4525	4.4525	6.2287	5.4058	5.4058
C2	1.8299		1.5233	2.5347	3.8972	2.3999	1.0930	1.0930	2.1512	2.1512	2.7583	2.7583	4.7039	4.2220	4.2220
C3	2.7430	1.5233		1.5274	2.5402	3.7328	2.1603	2.1603	1.0963	1.0963	2.1551	2.1551	3.4924	2.8066	2.8066
C4	4.1487	2.5347	1.5274		1.5244	4.9330	2.7848	2.7848	2.1578	2.1578	1.0967	1.0967	2.1749	2.1737	2.1737
C5	5.2783	3.8972	2.5402	1.5244		6.2434	4.2027	4.2027	2.7710	2.7710	2.1555	2.1555	1.0928	1.0940	1.0940
H6	1.3436	2.3999	3.7328	4.9330	6.2434		2.6426	2.6426	4.0081	4.0081	5.0658	5.0658	7.0964	6.4560	6.4560
H7	2.4210	1.0930	2.1603	2.7848	4.2027	2.6426		1.7732	3.0609	2.5009	2.5578	3.1068	4.8833	4.4227	4.7634
H8	2.4210	1.0930	2.1603	2.7848	4.2027	2.6426	1.7732		2.5009	3.0609	3.1068	2.5578	4.8833	4.7634	4.4227
H9	2.8962	2.1512	1.0963	2.1578	2.7710	4.0081	3.0609	2.5009		1.7568	3.0614	2.5082	3.7752	3.1318	2.5898
H10	2.8962	2.1512	1.0963	2.1578	2.7710	4.0081	2.5009	3.0609	1.7568		2.5082	3.0614	3.7752	2.5898	3.1318
H11	4.4525	2.7583	2.1551	1.0967	2.1555	5.0658	2.5578	3.1068	3.0614	2.5082		1.7537	2.4963	2.5198	3.0733
H12	4.4525	2.7583	2.1551	1.0967	2.1555	5.0658	3.1068	2.5578	2.5082	3.0614	1.7537		2.4963	3.0733	2.5198
H13	6.2287	4.7039	3.4924	2.1749	1.0928	7.0964	4.8833	4.8833	3.7752	3.7752	2.4963	2.4963		1.7659	1.7659
H14	5.4058	4.2220	2.8066	2.1737	1.0940	6.4560	4.4227	4.7634	3.1318	2.5898	2.5198	3.0733	1.7659		1.7653
H15	5.4058	4.2220	2.8066	2.1737	1.0940	6.4560	4.7634	4.4227	2.5898	3.1318	3.0733	2.5198	1.7659	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.440	S1	C2	H7	109.239
S1	C2	H8	109.239	C2	S1	H6	97.075
C2	C3	C4	112.375	C2	C3	H9	109.333
C2	C3	H10	109.333	C3	C2	H7	110.238
C3	C2	H8	110.238	C3	C4	C5	112.681
C3	C4	H11	109.325	C3	C4	H12	109.325
C4	C3	H9	109.564	C4	C3	H10	109.564
C4	C5	H13	111.331	C4	C5	H14	111.167
C4	C5	H15	111.167	C5	C4	H11	109.564
C5	C4	H12	109.564	H7	C2	H8	108.422
H9	C3	H10	106.498	H11	C4	H12	106.173
H13	C5	H14	107.712	H13	C5	H15	107.712
H14	C5	H15	107.571

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

using model chemistry: mPW1PW91/6-31G**

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	-0.052
2	C	-0.403
3	C	-0.246
4	C	-0.246
5	C	-0.397
6	H	0.070
7	H	0.164
8	H	0.164
9	H	0.145
10	H	0.145
11	H	0.128
12	H	0.128
13	H	0.133
14	H	0.134
15	H	0.134

	x	y	z	Total
	-1.857	0.212	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	8.886	-1.429	0.000
y	-1.429	10.470	0.000
z	0.000	0.000	7.218

<r²>	261.842
(<r²>)^1/2	16.182

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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