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	hartrees
Energy at 0K	-556.574618
Energy at 298.15K
HF Energy	-556.574618
Nuclear repulsion energy	222.618335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3010	34.96
2	A'	3063	2954	35.76
3	A'	3038	2931	48.95
4	A'	3035	2928	12.18
5	A'	3028	2921	8.40
6	A'	2691	2596	4.65
7	A'	1482	1430	7.14
8	A'	1469	1417	0.76
9	A'	1463	1412	1.69
10	A'	1457	1406	1.57
11	A'	1391	1342	3.51
12	A'	1382	1334	3.47
13	A'	1318	1271	6.46
14	A'	1230	1186	18.85
15	A'	1131	1091	1.44
16	A'	1084	1046	0.34
17	A'	1047	1010	0.24
18	A'	924	891	1.86
19	A'	847	817	1.04
20	A'	749	722	4.54
21	A'	390	376	0.69
22	A'	320	309	0.81
23	A'	154	148	1.26
24	A"	3125	3014	27.90
25	A"	3114	3004	38.57
26	A"	3084	2974	16.15
27	A"	3060	2952	1.73
28	A"	1470	1418	7.56
29	A"	1317	1270	0.38
30	A"	1291	1246	0.53
31	A"	1212	1169	0.52
32	A"	1061	1024	0.90
33	A"	917	884	1.43
34	A"	783	755	0.01
35	A"	730	704	3.81
36	A"	244	236	0.01
37	A"	179	173	12.77
38	A"	108	105	0.61
39	A"	92	89	3.41

Atom	x (Å)	y (Å)	z (Å)
S1	1.382	-1.858	0.000
C2	-0.237	-0.984	0.000
C3	0.000	0.521	0.000
C4	-1.305	1.318	0.000
C5	-1.080	2.827	0.000
H6	0.891	-3.121	0.000
H7	-0.802	-1.283	0.892
H8	-0.802	-1.283	-0.892
H9	0.599	0.796	-0.882
H10	0.599	0.796	0.882
H11	-1.904	1.036	0.881
H12	-1.904	1.036	-0.881
H13	-2.034	3.372	0.000
H14	-0.514	3.145	0.888
H15	-0.514	3.145	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8398	2.7520	4.1605	5.2930	1.3553	2.4291	2.4291	2.9048	2.9048	4.4666	4.4666	6.2470	5.4234	5.4234
C2	1.8398		1.5241	2.5378	3.9035	2.4165	1.0979	1.0979	2.1556	2.1556	2.7633	2.7633	4.7122	4.2324	4.2324
C3	2.7520	1.5241		1.5290	2.5461	3.7502	2.1667	2.1667	1.1014	1.1014	2.1600	2.1600	3.5017	2.8167	2.8167
C4	4.1605	2.5378	1.5290		1.5261	4.9527	2.7948	2.7948	2.1628	2.1628	1.1018	1.1018	2.1795	2.1801	2.1801
C5	5.2930	3.9035	2.5461	1.5261		6.2666	4.2146	4.2146	2.7790	2.7790	2.1597	2.1597	1.0986	1.0998	1.0998
H6	1.3553	2.4165	3.7502	4.9527	6.2666		2.6542	2.6542	4.0263	4.0263	5.0862	5.0862	7.1216	6.4828	6.4828
H7	2.4291	1.0979	2.1667	2.7948	4.2146	2.6542		1.7844	3.0717	2.5072	2.5667	3.1196	4.8965	4.4369	4.7806
H8	2.4291	1.0979	2.1667	2.7948	4.2146	2.6542	1.7844		2.5072	3.0717	3.1196	2.5667	4.8965	4.7806	4.4369
H9	2.9048	2.1556	1.1014	2.1628	2.7790	4.0263	3.0717	2.5072		1.7650	3.0712	2.5145	3.7877	3.1445	2.5990
H10	2.9048	2.1556	1.1014	2.1628	2.7790	4.0263	2.5072	3.0717	1.7650		2.5145	3.0712	3.7877	2.5990	3.1445
H11	4.4666	2.7633	2.1600	1.1018	2.1597	5.0862	2.5667	3.1196	3.0712	2.5145		1.7619	2.5000	2.5261	3.0837
H12	4.4666	2.7633	2.1600	1.1018	2.1597	5.0862	3.1196	2.5667	2.5145	3.0712	1.7619		2.5000	3.0837	2.5261
H13	6.2470	4.7122	3.5017	2.1795	1.0986	7.1216	4.8965	4.8965	3.7877	3.7877	2.5000	2.5000		1.7752	1.7752
H14	5.4234	4.2324	2.8167	2.1801	1.0998	6.4828	4.4369	4.7806	3.1445	2.5990	2.5261	3.0837	1.7752		1.7752
H15	5.4234	4.2324	2.8167	2.1801	1.0998	6.4828	4.7806	4.4369	2.5990	3.1445	3.0837	2.5261	1.7752	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.434	S1	C2	H7	108.927
S1	C2	H8	108.927	C2	S1	H6	97.113
C2	C3	C4	112.452	C2	C3	H9	109.319
C2	C3	H10	109.319	C3	C2	H7	110.402
C3	C2	H8	110.402	C3	C4	C5	112.895
C3	C4	H11	109.303	C3	C4	H12	109.303
C4	C3	H9	109.540	C4	C3	H10	109.540
C4	C5	H13	111.228	C4	C5	H14	111.208
C4	C5	H15	111.208	C5	C4	H11	109.471
C5	C4	H12	109.471	H7	C2	H8	108.715
H9	C3	H10	106.492	H11	C4	H12	106.174
H13	C5	H14	107.700	H13	C5	H15	107.700
H14	C5	H15	107.619

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.175
2	C	0.325
3	C	0.592
4	C	0.622
5	C	0.475
6	H	0.077
7	H	-0.270
8	H	-0.270
9	H	-0.328
10	H	-0.328
11	H	-0.316
12	H	-0.316
13	H	-0.151
14	H	-0.143
15	H	-0.143

	x	y	z	Total
	-1.765	0.370	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	11.060	-1.671	0.000
y	-1.671	12.909	0.000
z	0.000	0.000	9.390

<r²>	263.749
(<r²>)^1/2	16.240

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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