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	hartrees
Energy at 0K	-556.338525
Energy at 298.15K
HF Energy	-556.338525
Nuclear repulsion energy	223.019458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3022	28.62
2	A'	3069	2952	35.19
3	A'	3051	2935	32.77
4	A'	3046	2930	27.04
5	A'	3039	2923	7.38
6	A'	2715	2612	7.82
7	A'	1483	1427	5.41
8	A'	1471	1415	0.72
9	A'	1464	1408	1.70
10	A'	1460	1405	0.44
11	A'	1404	1350	4.26
12	A'	1391	1338	2.99
13	A'	1324	1274	5.23
14	A'	1234	1187	22.18
15	A'	1142	1098	1.50
16	A'	1098	1056	0.25
17	A'	1060	1020	0.11
18	A'	933	898	2.10
19	A'	858	826	1.69
20	A'	763	734	3.37
21	A'	393	378	0.68
22	A'	323	311	0.85
23	A'	153	147	1.26
24	A"	3134	3015	61.15
25	A"	3131	3012	2.76
26	A"	3095	2977	17.58
27	A"	3073	2956	1.90
28	A"	1470	1414	7.61
29	A"	1323	1272	0.24
30	A"	1297	1248	0.62
31	A"	1218	1171	0.78
32	A"	1063	1023	0.87
33	A"	920	885	1.91
34	A"	791	761	0.00
35	A"	747	719	4.54
36	A"	255	246	0.02
37	A"	198	190	17.52
38	A"	117	113	1.36
39	A"	100	96	2.65

Atom	x (Å)	y (Å)	z (Å)
S1	1.372	-1.856	0.000
C2	-0.238	-0.983	0.000
C3	0.000	0.519	0.000
C4	-1.298	1.319	0.000
C5	-1.066	2.823	0.000
H6	0.874	-3.116	0.000
H7	-0.810	-1.281	0.893
H8	-0.810	-1.281	-0.893
H9	0.604	0.792	-0.884
H10	0.604	0.792	0.884
H11	-1.900	1.036	0.882
H12	-1.900	1.036	-0.882
H13	-2.016	3.378	0.000
H14	-0.495	3.139	0.888
H15	-0.495	3.139	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8322	2.7434	4.1491	5.2766	1.3550	2.4274	2.4274	2.8960	2.8960	4.4561	4.4561	6.2355	5.4063	5.4063
C2	1.8322		1.5207	2.5343	3.8950	2.4056	1.1012	1.1012	2.1544	2.1544	2.7602	2.7602	4.7095	4.2242	4.2242
C3	2.7434	1.5207		1.5248	2.5387	3.7388	2.1661	2.1661	1.1046	1.1046	2.1579	2.1579	3.4984	2.8102	2.8102
C4	4.1491	2.5343	1.5248		1.5217	4.9385	2.7916	2.7916	2.1623	2.1623	1.1047	1.1047	2.1805	2.1783	2.1783
C5	5.2766	3.8950	2.5387	1.5217		6.2480	4.2074	4.2074	2.7736	2.7736	2.1600	2.1600	1.1005	1.1020	1.1020
H6	1.3550	2.4056	3.7388	4.9385	6.2480		2.6461	2.6461	4.0163	4.0163	5.0712	5.0712	7.1082	6.4644	6.4644
H7	2.4274	1.1012	2.1661	2.7916	4.2074	2.6461		1.7851	3.0743	2.5094	2.5607	3.1155	4.8942	4.4307	4.7751
H8	2.4274	1.1012	2.1661	2.7916	4.2074	2.6461	1.7851		2.5094	3.0743	3.1155	2.5607	4.8942	4.7751	4.4307
H9	2.8960	2.1544	1.1046	2.1623	2.7736	4.0163	3.0743	2.5094		1.7671	3.0736	2.5160	3.7857	3.1389	2.5911
H10	2.8960	2.1544	1.1046	2.1623	2.7736	4.0163	2.5094	3.0743	1.7671		2.5160	3.0736	3.7857	2.5911	3.1389
H11	4.4561	2.7602	2.1579	1.1047	2.1600	5.0712	2.5607	3.1155	3.0736	2.5160		1.7639	2.5047	2.5288	3.0867
H12	4.4561	2.7602	2.1579	1.1047	2.1600	5.0712	3.1155	2.5607	2.5160	3.0736	1.7639		2.5047	3.0867	2.5288
H13	6.2355	4.7095	3.4984	2.1805	1.1005	7.1082	4.8942	4.8942	3.7857	3.7857	2.5047	2.5047		1.7777	1.7777
H14	5.4063	4.2242	2.8102	2.1783	1.1020	6.4644	4.4307	4.7751	3.1389	2.5911	2.5288	3.0867	1.7777		1.7763
H15	5.4063	4.2242	2.8102	2.1783	1.1020	6.4644	4.7751	4.4307	2.5911	3.1389	3.0867	2.5288	1.7777	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.463	S1	C2	H7	109.136
S1	C2	H8	109.136	C2	S1	H6	96.873
C2	C3	C4	112.640	C2	C3	H9	109.268
C2	C3	H10	109.268	C3	C2	H7	110.387
C3	C2	H8	110.387	C3	C4	C5	112.878
C3	C4	H11	109.258	C3	C4	H12	109.258
C4	C3	H9	109.608	C4	C3	H10	109.608
C4	C5	H13	111.505	C4	C5	H14	111.235
C4	C5	H15	111.235	C5	C4	H11	109.632
C5	C4	H12	109.632	H7	C2	H8	108.301
H9	C3	H10	106.244	H11	C4	H12	105.945
H13	C5	H14	107.635	H13	C5	H15	107.635
H14	C5	H15	107.397

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

using model chemistry: HSEh1PBE/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	-0.118
2	C	-0.163
3	C	-0.071
4	C	-0.106
5	C	-0.073
6	H	0.089
7	H	0.072
8	H	0.072
9	H	0.048
10	H	0.048
11	H	0.036
12	H	0.036
13	H	0.041
14	H	0.044
15	H	0.044

	x	y	z	Total
	-1.674	0.190	0.000	1.684
CHELPG
AIM
ESP

	x	y	z
x	9.290	-1.436	0.000
y	-1.436	11.165	0.000
z	0.000	0.000	7.210

<r²>	262.142
(<r²>)^1/2	16.191

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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