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	hartrees
Energy at 0K	-556.351298
Energy at 298.15K
HF Energy	-556.351298
Nuclear repulsion energy	223.589516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3000	34.11
2	A'	3071	2946	35.86
3	A'	3046	2923	42.02
4	A'	3043	2919	16.68
5	A'	3034	2911	7.01
6	A'	2714	2604	5.93
7	A'	1506	1445	8.45
8	A'	1494	1434	1.61
9	A'	1486	1425	1.48
10	A'	1481	1421	1.15
11	A'	1410	1353	4.52
12	A'	1401	1345	4.80
13	A'	1339	1285	12.77
14	A'	1258	1207	23.06
15	A'	1144	1098	2.60
16	A'	1092	1048	0.42
17	A'	1055	1012	0.32
18	A'	936	898	3.09
19	A'	861	826	1.60
20	A'	763	732	3.51
21	A'	392	376	0.74
22	A'	323	310	0.84
23	A'	153	146	1.43
24	A"	3130	3002	34.47
25	A"	3120	2993	36.06
26	A"	3087	2962	15.28
27	A"	3064	2939	2.08
28	A"	1495	1435	9.15
29	A"	1334	1280	0.24
30	A"	1309	1256	1.07
31	A"	1229	1179	1.19
32	A"	1083	1039	2.68
33	A"	929	891	3.20
34	A"	795	763	0.27
35	A"	744	714	5.33
36	A"	248	238	0.01
37	A"	176	169	18.93
38	A"	111	107	1.55
39	A"	94	90	5.11

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.848	0.000
C2	-0.235	-0.984	0.000
C3	0.000	0.518	0.000
C4	-1.303	1.311	0.000
C5	-1.073	2.816	0.000
H6	0.889	-3.104	0.000
H7	-0.799	-1.278	0.888
H8	-0.799	-1.278	-0.888
H9	0.596	0.792	-0.879
H10	0.596	0.792	0.879
H11	-1.898	1.030	0.877
H12	-1.898	1.030	-0.877
H13	-2.020	3.363	0.000
H14	-0.507	3.129	0.883
H15	-0.507	3.129	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8277	2.7368	4.1416	5.2680	1.3467	2.4177	2.4177	2.8897	2.8897	4.4463	4.4463	6.2200	5.3943	5.3943
C2	1.8277		1.5204	2.5315	3.8918	2.3986	1.0928	1.0928	2.1490	2.1490	2.7554	2.7554	4.6999	4.2160	4.2160
C3	2.7368	1.5204		1.5251	2.5366	3.7288	2.1574	2.1574	1.0968	1.0968	2.1528	2.1528	3.4895	2.8029	2.8029
C4	4.1416	2.5315	1.5251		1.5226	4.9284	2.7832	2.7832	2.1556	2.1556	1.0971	1.0971	2.1742	2.1721	2.1721
C5	5.2680	3.8918	2.5366	1.5226		6.2363	4.1986	4.1986	2.7670	2.7670	2.1545	2.1545	1.0933	1.0946	1.0946
H6	1.3467	2.3986	3.7288	4.9284	6.2363		2.6402	2.6402	4.0042	4.0042	5.0615	5.0615	7.0909	6.4478	6.4478
H7	2.4177	1.0928	2.1574	2.7832	4.1986	2.6402		1.7768	3.0589	2.4966	2.5561	3.1067	4.8810	4.4170	4.7590
H8	2.4177	1.0928	2.1574	2.7832	4.1986	2.6402	1.7768		2.4966	3.0589	3.1067	2.5561	4.8810	4.7590	4.4170
H9	2.8897	2.1490	1.0968	2.1556	2.7670	4.0042	3.0589	2.4966		1.7580	3.0597	2.5054	3.7719	3.1281	2.5845
H10	2.8897	2.1490	1.0968	2.1556	2.7670	4.0042	2.4966	3.0589	1.7580		2.5054	3.0597	3.7719	2.5845	3.1281
H11	4.4463	2.7554	2.1528	1.0971	2.1545	5.0615	2.5561	3.1067	3.0597	2.5054		1.7549	2.4963	2.5182	3.0727
H12	4.4463	2.7554	2.1528	1.0971	2.1545	5.0615	3.1067	2.5561	2.5054	3.0597	1.7549		2.4963	3.0727	2.5182
H13	6.2200	4.6999	3.4895	2.1742	1.0933	7.0909	4.8810	4.8810	3.7719	3.7719	2.4963	2.4963		1.7669	1.7669
H14	5.3943	4.2160	2.8029	2.1721	1.0946	6.4478	4.4170	4.7590	3.1281	2.5845	2.5182	3.0727	1.7669		1.7664
H15	5.3943	4.2160	2.8029	2.1721	1.0946	6.4478	4.7590	4.4170	2.5845	3.1281	3.0727	2.5182	1.7669	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.311	S1	C2	H7	109.155
S1	C2	H8	109.155	C2	S1	H6	96.993
C2	C3	C4	112.447	C2	C3	H9	109.324
C2	C3	H10	109.324	C3	C2	H7	110.214
C3	C2	H8	110.214	C3	C4	C5	112.669
C3	C4	H11	109.284	C3	C4	H12	109.284
C4	C3	H9	109.520	C4	C3	H10	109.520
C4	C5	H13	111.373	C4	C5	H14	111.131
C4	C5	H15	111.131	C5	C4	H11	109.588
C5	C4	H12	109.588	H7	C2	H8	108.769
H9	C3	H10	106.531	H11	C4	H12	106.220
H13	C5	H14	107.720	H13	C5	H15	107.720
H14	C5	H15	107.588

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

using model chemistry: PBE1PBE/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	-0.409
3	C	-0.274
4	C	-0.271
5	C	-0.334
6	H	0.083
7	H	0.168
8	H	0.168
9	H	0.147
10	H	0.147
11	H	0.128
12	H	0.128
13	H	0.126
14	H	0.123
15	H	0.123

	x	y	z	Total
	-1.857	0.230	0.000	1.872
CHELPG
AIM
ESP

	x	y	z
x	9.742	-1.541	0.000
y	-1.541	11.360	0.000
z	0.000	0.000	7.518

<r²>	261.602
(<r²>)^1/2	16.174

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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