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	hartrees
Energy at 0K	-556.506618
Energy at 298.15K
HF Energy	-556.506618
Nuclear repulsion energy	220.868029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3152	39.25
2	A'	3104	3104	27.69
3	A'	3060	3060	35.91
4	A'	3057	3057	21.86
5	A'	3045	3045	21.08
6	A'	2599	2599	54.82
7	A'	1558	1558	11.26
8	A'	1547	1547	2.83
9	A'	1542	1542	1.33
10	A'	1532	1532	3.08
11	A'	1471	1471	5.43
12	A'	1437	1437	5.02
13	A'	1391	1391	14.97
14	A'	1312	1312	23.73
15	A'	1166	1166	5.19
16	A'	1107	1107	1.33
17	A'	1064	1064	1.47
18	A'	950	950	3.71
19	A'	842	842	4.85
20	A'	731	731	7.69
21	A'	405	405	1.47
22	A'	326	326	2.17
23	A'	157	157	2.50
24	A"	3173	3173	26.26
25	A"	3140	3140	55.21
26	A"	3112	3112	16.70
27	A"	3082	3082	5.19
28	A"	1552	1552	10.58
29	A"	1369	1369	0.13
30	A"	1348	1348	0.75
31	A"	1270	1270	0.59
32	A"	1118	1118	0.43
33	A"	967	967	2.50
34	A"	826	826	0.01
35	A"	767	767	6.41
36	A"	243	243	0.04
37	A"	181	181	29.78
38	A"	111	111	1.11
39	A"	95	95	4.96

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.899	0.000
C2	-0.268	-0.969	0.000
C3	0.000	0.534	0.000
C4	-1.305	1.345	0.000
C5	-1.050	2.857	0.000
H6	0.861	-3.168	0.000
H7	-0.828	-1.264	0.891
H8	-0.828	-1.264	-0.891
H9	0.597	0.801	-0.882
H10	0.597	0.801	0.882
H11	-1.902	1.072	0.881
H12	-1.902	1.072	-0.881
H13	-1.991	3.417	0.000
H14	-0.478	3.157	0.886
H15	-0.478	3.157	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8923	2.7968	4.2113	5.3406	1.3716	2.4642	2.4642	2.9460	2.9460	4.5145	4.5145	6.2942	5.4587	5.4587
C2	1.8923		1.5265	2.5363	3.9052	2.4714	1.0928	1.0928	2.1582	2.1582	2.7597	2.7597	4.7121	4.2252	4.2252
C3	2.7968	1.5265		1.5367	2.5495	3.8003	2.1702	2.1702	1.0978	1.0978	2.1645	2.1645	3.5035	2.8097	2.8097
C4	4.2113	2.5363	1.5367		1.5329	5.0059	2.7982	2.7982	2.1657	2.1657	1.0987	1.0987	2.1819	2.1792	2.1792
C5	5.3406	3.9052	2.5495	1.5329		6.3204	4.2218	4.2218	2.7779	2.7779	2.1648	2.1648	1.0946	1.0960	1.0960
H6	1.3716	2.4714	3.8003	5.0059	6.3204		2.6962	2.6962	4.0740	4.0740	5.1372	5.1372	7.1754	6.5253	6.5253
H7	2.4642	1.0928	2.1702	2.7982	4.2218	2.6962		1.7822	3.0715	2.5082	2.5717	3.1230	4.9045	4.4344	4.7771
H8	2.4642	1.0928	2.1702	2.7982	4.2218	2.6962	1.7822		2.5082	3.0715	3.1230	2.5717	4.9045	4.7771	4.4344
H9	2.9460	2.1582	1.0978	2.1657	2.7779	4.0740	3.0715	2.5082		1.7637	3.0702	2.5138	3.7835	3.1354	2.5897
H10	2.9460	2.1582	1.0978	2.1657	2.7779	4.0740	2.5082	3.0715	1.7637		2.5138	3.0702	3.7835	2.5897	3.1354
H11	4.5145	2.7597	2.1645	1.0987	2.1648	5.1372	2.5717	3.1230	3.0702	2.5138		1.7614	2.5057	2.5244	3.0810
H12	4.5145	2.7597	2.1645	1.0987	2.1648	5.1372	3.1230	2.5717	2.5138	3.0702	1.7614		2.5057	3.0810	2.5244
H13	6.2942	4.7121	3.5035	2.1819	1.0946	7.1754	4.9045	4.9045	3.7835	3.7835	2.5057	2.5057		1.7718	1.7718
H14	5.4587	4.2252	2.8097	2.1792	1.0960	6.5253	4.4344	4.7771	3.1354	2.5897	2.5244	3.0810	1.7718		1.7713
H15	5.4587	4.2252	2.8097	2.1792	1.0960	6.5253	4.7771	4.4344	2.5897	3.1354	3.0810	2.5244	1.7718	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.316	S1	C2	H7	108.283
S1	C2	H8	108.283	C2	S1	H6	97.146
C2	C3	C4	111.782	C2	C3	H9	109.566
C2	C3	H10	109.566	C3	C2	H7	110.811
C3	C2	H8	110.811	C3	C4	C5	112.312
C3	C4	H11	109.306	C3	C4	H12	109.306
C4	C3	H9	109.453	C4	C3	H10	109.453
C4	C5	H13	111.183	C4	C5	H14	110.892
C4	C5	H15	110.892	C5	C4	H11	109.593
C5	C4	H12	109.593	H7	C2	H8	109.263
H9	C3	H10	106.898	H11	C4	H12	106.564
H13	C5	H14	107.957	H13	C5	H15	107.957
H14	C5	H15	107.821

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

using model chemistry: wB97X-D/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	0.008
2	C	-0.531
3	C	-0.276
4	C	-0.290
5	C	-0.465
6	H	0.053
7	H	0.193
8	H	0.193
9	H	0.170
10	H	0.170
11	H	0.151
12	H	0.151
13	H	0.158
14	H	0.157
15	H	0.157

	x	y	z	Total
	-2.213	0.219	0.000	2.224
CHELPG
AIM
ESP

	x	y	z
x	8.801	-1.426	0.000
y	-1.426	10.399	0.000
z	0.000	0.000	6.917

<r²>	267.531
(<r²>)^1/2	16.356

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

using model chemistry: wB97X-D/6-31G

States and conformations

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