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	hartrees
Energy at 0K	-556.226070
Energy at 298.15K
HF Energy	-556.226070
Nuclear repulsion energy	221.682494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3023	30.52
2	A'	2997	2956	38.32
3	A'	2982	2941	34.59
4	A'	2974	2933	18.77
5	A'	2964	2923	8.20
6	A'	2632	2596	18.49
7	A'	1475	1455	4.11
8	A'	1462	1442	1.11
9	A'	1453	1433	1.61
10	A'	1448	1428	1.12
11	A'	1376	1358	1.84
12	A'	1358	1340	5.86
13	A'	1299	1281	8.83
14	A'	1215	1199	27.68
15	A'	1108	1093	1.81
16	A'	1056	1041	0.55
17	A'	1021	1007	0.83
18	A'	907	895	3.51
19	A'	829	818	0.98
20	A'	728	718	4.13
21	A'	381	376	0.91
22	A'	311	307	1.05
23	A'	150	148	1.57
24	A"	3059	3017	60.69
25	A"	3055	3013	6.16
26	A"	3020	2979	16.05
27	A"	2997	2956	2.91
28	A"	1465	1445	6.84
29	A"	1298	1280	0.20
30	A"	1272	1255	0.68
31	A"	1195	1178	0.69
32	A"	1047	1033	0.97
33	A"	903	891	2.30
34	A"	774	763	0.02
35	A"	727	717	5.36
36	A"	248	244	0.01
37	A"	167	164	16.18
38	A"	109	108	1.48
39	A"	94	93	6.47

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.867	0.000
C2	-0.238	-0.989	0.000
C3	0.000	0.524	0.000
C4	-1.311	1.324	0.000
C5	-1.082	2.840	0.000
H6	0.889	-3.130	0.000
H7	-0.810	-1.286	0.894
H8	-0.810	-1.286	-0.894
H9	0.602	0.800	-0.886
H10	0.602	0.800	0.886
H11	-1.913	1.040	0.884
H12	-1.913	1.040	-0.884
H13	-2.037	3.391	0.000
H14	-0.512	3.157	0.890
H15	-0.512	3.157	-0.890

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8477	2.7642	4.1794	5.3153	1.3579	2.4430	2.4430	2.9179	2.9179	4.4862	4.4862	6.2744	5.4444	5.4444
C2	1.8477		1.5313	2.5499	3.9206	2.4192	1.1026	1.1026	2.1656	2.1656	2.7754	2.7754	4.7346	4.2492	4.2492
C3	2.7642	1.5313		1.5363	2.5563	3.7600	2.1755	2.1755	1.1058	1.1058	2.1696	2.1696	3.5167	2.8263	2.8263
C4	4.1794	2.5499	1.5363		1.5328	4.9676	2.8045	2.8045	2.1724	2.1724	1.1063	1.1063	2.1902	2.1885	2.1885
C5	5.3153	3.9206	2.5563	1.5328		6.2864	4.2306	4.2306	2.7894	2.7894	2.1703	2.1703	1.1019	1.1031	1.1031
H6	1.3579	2.4192	3.7600	4.9676	6.2864		2.6616	2.6616	4.0385	4.0385	5.1007	5.1007	7.1466	6.5022	6.5022
H7	2.4430	1.1026	2.1755	2.8045	4.2306	2.6616		1.7886	3.0847	2.5194	2.5744	3.1288	4.9172	4.4535	4.7974
H8	2.4430	1.1026	2.1755	2.8045	4.2306	2.6616	1.7886		2.5194	3.0847	3.1288	2.5744	4.9172	4.7974	4.4535
H9	2.9179	2.1656	1.1058	2.1724	2.7894	4.0385	3.0847	2.5194		1.7711	3.0843	2.5264	3.8023	3.1541	2.6072
H10	2.9179	2.1656	1.1058	2.1724	2.7894	4.0385	2.5194	3.0847	1.7711		2.5264	3.0843	3.8023	2.6072	3.1541
H11	4.4862	2.7754	2.1696	1.1063	2.1703	5.1007	2.5744	3.1288	3.0843	2.5264		1.7676	2.5145	2.5386	3.0966
H12	4.4862	2.7754	2.1696	1.1063	2.1703	5.1007	3.1288	2.5744	2.5264	3.0843	1.7676		2.5145	3.0966	2.5386
H13	6.2744	4.7346	3.5167	2.1902	1.1019	7.1466	4.9172	4.9172	3.8023	3.8023	2.5145	2.5145		1.7802	1.7802
H14	5.4444	4.2492	2.8263	2.1885	1.1031	6.5022	4.4535	4.7974	3.1541	2.6072	2.5386	3.0966	1.7802		1.7791
H15	5.4444	4.2492	2.8263	2.1885	1.1031	6.5022	4.7974	4.4535	2.6072	3.1541	3.0966	2.5386	1.7802	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.429	S1	C2	H7	109.177
S1	C2	H8	109.177	C2	S1	H6	96.807
C2	C3	C4	112.456	C2	C3	H9	109.354
C2	C3	H10	109.354	C3	C2	H7	110.314
C3	C2	H8	110.314	C3	C4	C5	112.803
C3	C4	H11	109.293	C3	C4	H12	109.293
C4	C3	H9	109.542	C4	C3	H10	109.542
C4	C5	H13	111.412	C4	C5	H14	111.207
C4	C5	H15	111.207	C5	C4	H11	109.588
C5	C4	H12	109.588	H7	C2	H8	108.402
H9	C3	H10	106.410	H11	C4	H12	106.049
H13	C5	H14	107.671	H13	C5	H15	107.671
H14	C5	H15	107.482

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

using model chemistry: PBEPBE/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	-0.063
2	C	-0.372
3	C	-0.211
4	C	-0.216
5	C	-0.367
6	H	0.071
7	H	0.151
8	H	0.151
9	H	0.130
10	H	0.130
11	H	0.114
12	H	0.114
13	H	0.121
14	H	0.123
15	H	0.123

	x	y	z	Total
	-1.836	0.241	0.000	1.852
CHELPG
AIM
ESP

	x	y	z
x	9.168	-1.552	0.000
y	-1.552	10.968	0.000
z	0.000	0.000	7.367

<r²>	265.345
(<r²>)^1/2	16.289

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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