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	hartrees
Energy at 0K	-556.661599
Energy at 298.15K
HF Energy	-556.661599
Nuclear repulsion energy	221.938690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2994	40.61
2	A'	3059	2950	37.75
3	A'	3034	2925	47.52
4	A'	3029	2921	18.30
5	A'	3019	2911	14.91
6	A'	2685	2589	16.99
7	A'	1516	1462	6.55
8	A'	1504	1450	1.62
9	A'	1496	1443	2.15
10	A'	1492	1439	0.98
11	A'	1420	1369	2.46
12	A'	1402	1351	5.71
13	A'	1345	1297	10.87
14	A'	1263	1218	28.62
15	A'	1133	1093	1.88
16	A'	1067	1029	0.67
17	A'	1031	994	0.26
18	A'	928	894	2.36
19	A'	850	820	1.37
20	A'	734	708	4.33
21	A'	391	377	0.98
22	A'	319	308	1.10
23	A'	154	149	1.54
24	A"	3114	3002	31.65
25	A"	3101	2990	45.70
26	A"	3070	2960	18.02
27	A"	3046	2937	3.93
28	A"	1505	1452	8.78
29	A"	1335	1287	0.32
30	A"	1309	1263	1.07
31	A"	1232	1188	0.61
32	A"	1080	1042	1.31
33	A"	931	898	1.71
34	A"	797	768	0.05
35	A"	744	717	3.39
36	A"	248	239	0.01
37	A"	183	176	16.98
38	A"	113	109	0.96
39	A"	97	93	3.45

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.872	0.000
C2	-0.237	-0.987	0.000
C3	0.000	0.525	0.000
C4	-1.311	1.326	0.000
C5	-1.083	2.842	0.000
H6	0.891	-3.126	0.000
H7	-0.803	-1.283	0.888
H8	-0.803	-1.283	-0.888
H9	0.596	0.800	-0.880
H10	0.596	0.800	0.880
H11	-1.907	1.046	0.879
H12	-1.907	1.046	-0.879
H13	-2.033	3.387	0.000
H14	-0.518	3.158	0.885
H15	-0.518	3.158	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8487	2.7692	4.1833	5.3214	1.3486	2.4353	2.4353	2.9219	2.9219	4.4874	4.4874	6.2723	5.4503	5.4503
C2	1.8487		1.5307	2.5501	3.9214	2.4181	1.0942	1.0942	2.1591	2.1591	2.7744	2.7744	4.7279	4.2475	4.2475
C3	2.7692	1.5307		1.5358	2.5573	3.7585	2.1687	2.1687	1.0981	1.0981	2.1638	2.1638	3.5098	2.8251	2.8251
C4	4.1833	2.5501	1.5358		1.5331	4.9667	2.8022	2.8022	2.1651	2.1651	1.0986	1.0986	2.1833	2.1834	2.1834
C5	5.3214	3.9214	2.5573	1.5331		6.2860	4.2287	4.2287	2.7864	2.7864	2.1629	2.1629	1.0952	1.0962	1.0962
H6	1.3486	2.4181	3.7585	4.9667	6.2860		2.6565	2.6565	4.0342	4.0342	5.1001	5.1001	7.1387	6.5003	6.5003
H7	2.4353	1.0942	2.1687	2.8022	4.2287	2.6565		1.7764	3.0698	2.5092	2.5775	3.1251	4.9094	4.4498	4.7900
H8	2.4353	1.0942	2.1687	2.8022	4.2287	2.6565	1.7764		2.5092	3.0698	3.1251	2.5775	4.9094	4.7900	4.4498
H9	2.9219	2.1591	1.0981	2.1651	2.7864	4.0342	3.0698	2.5092		1.7606	3.0698	2.5157	3.7918	3.1489	2.6078
H10	2.9219	2.1591	1.0981	2.1651	2.7864	4.0342	2.5092	3.0698	1.7606		2.5157	3.0698	3.7918	2.6078	3.1489
H11	4.4874	2.7744	2.1638	1.0986	2.1629	5.1001	2.5775	3.1251	3.0698	2.5157		1.7578	2.5029	2.5280	3.0824
H12	4.4874	2.7744	2.1638	1.0986	2.1629	5.1001	3.1251	2.5775	2.5157	3.0698	1.7578		2.5029	3.0824	2.5280
H13	6.2723	4.7279	3.5098	2.1833	1.0952	7.1387	4.9094	4.9094	3.7918	3.7918	2.5029	2.5029		1.7696	1.7696
H14	5.4503	4.2475	2.8251	2.1834	1.0962	6.5003	4.4498	4.7900	3.1489	2.6078	2.5280	3.0824	1.7696		1.7695
H15	5.4503	4.2475	2.8251	2.1834	1.0962	6.5003	4.7900	4.4498	2.6078	3.1489	3.0824	2.5280	1.7696	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.699	S1	C2	H7	108.977
S1	C2	H8	108.977	C2	S1	H6	97.035
C2	C3	C4	112.529	C2	C3	H9	109.331
C2	C3	H10	109.331	C3	C2	H7	110.311
C3	C2	H8	110.311	C3	C4	C5	112.874
C3	C4	H11	109.315	C3	C4	H12	109.315
C4	C3	H9	109.447	C4	C3	H10	109.447
C4	C5	H13	111.246	C4	C5	H14	111.190
C4	C5	H15	111.190	C5	C4	H11	109.430
C5	C4	H12	109.430	H7	C2	H8	108.531
H9	C3	H10	106.577	H11	C4	H12	106.260
H13	C5	H14	107.708	H13	C5	H15	107.708
H14	C5	H15	107.622

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

using model chemistry: B3LYP/6-31+G**

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	-0.079
2	C	-0.499
3	C	-0.123
4	C	-0.146
5	C	-0.587
6	H	0.058
7	H	0.175
8	H	0.175
9	H	0.152
10	H	0.152
11	H	0.139
12	H	0.139
13	H	0.147
14	H	0.147
15	H	0.147

	x	y	z	Total
	-1.860	0.247	0.000	1.877
CHELPG
AIM
ESP

	x	y	z
x	10.159	-1.561	0.000
y	-1.561	11.624	0.000
z	0.000	0.000	8.704

<r²>	266.214
(<r²>)^1/2	16.316

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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