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	hartrees
Energy at 0K	-556.552028
Energy at 298.15K
HF Energy	-556.552028
Nuclear repulsion energy	221.773106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3069	42.96
2	A'	3008	3008	48.65
3	A'	2989	2989	49.05
4	A'	2984	2984	13.42
5	A'	2973	2973	14.94
6	A'	2639	2639	25.57
7	A'	1497	1497	2.57
8	A'	1484	1484	0.79
9	A'	1474	1474	1.63
10	A'	1470	1470	1.21
11	A'	1398	1398	1.26
12	A'	1378	1378	5.61
13	A'	1322	1322	8.74
14	A'	1238	1238	33.14
15	A'	1116	1116	1.47
16	A'	1050	1050	0.72
17	A'	1017	1017	0.74
18	A'	913	913	2.51
19	A'	835	835	0.85
20	A'	718	718	5.37
21	A'	388	388	0.96
22	A'	314	314	1.14
23	A'	151	151	1.54
24	A"	3068	3068	82.17
25	A"	3064	3064	12.65
26	A"	3030	3030	17.05
27	A"	3005	3005	4.89
28	A"	1487	1487	5.57
29	A"	1318	1318	0.18
30	A"	1292	1292	0.73
31	A"	1212	1212	0.56
32	A"	1064	1064	0.91
33	A"	917	917	1.90
34	A"	784	784	0.02
35	A"	733	733	4.29
36	A"	247	247	0.01
37	A"	162	162	15.39
38	A"	103	103	0.96
39	A"	85	85	6.53

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.867	0.000
C2	-0.236	-0.987	0.000
C3	0.000	0.527	0.000
C4	-1.316	1.321	0.000
C5	-1.089	2.838	0.000
H6	0.892	-3.123	0.000
H7	-0.805	-1.284	0.891
H8	-0.805	-1.284	-0.891
H9	0.597	0.804	-0.883
H10	0.597	0.804	0.883
H11	-1.913	1.036	0.881
H12	-1.913	1.036	-0.881
H13	-2.042	3.384	0.000
H14	-0.521	3.153	0.887
H15	-0.521	3.153	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8508	2.7693	4.1828	5.3194	1.3514	2.4412	2.4412	2.9230	2.9230	4.4862	4.4862	6.2747	5.4448	5.4448
C2	1.8508		1.5316	2.5477	3.9187	2.4154	1.0981	1.0981	2.1628	2.1628	2.7711	2.7711	4.7295	4.2428	4.2428
C3	2.7693	1.5316		1.5367	2.5551	3.7568	2.1726	2.1726	1.1011	1.1011	2.1665	2.1665	3.5122	2.8202	2.8202
C4	4.1828	2.5477	1.5367		1.5340	4.9616	2.8001	2.8001	2.1693	2.1693	1.1020	1.1020	2.1876	2.1848	2.1848
C5	5.3194	3.9187	2.5551	1.5340		6.2813	4.2268	4.2268	2.7862	2.7862	2.1685	2.1685	1.0983	1.0993	1.0993
H6	1.3514	2.4154	3.7568	4.9616	6.2813		2.6557	2.6557	4.0349	4.0349	5.0927	5.0927	7.1379	6.4932	6.4932
H7	2.4412	1.0981	2.1726	2.8001	4.2268	2.6557		1.7819	3.0772	2.5146	2.5709	3.1226	4.9111	4.4457	4.7880
H8	2.4412	1.0981	2.1726	2.8001	4.2268	2.6557	1.7819		2.5146	3.0772	3.1226	2.5709	4.9111	4.7880	4.4457
H9	2.9230	2.1628	1.1011	2.1693	2.7862	4.0349	3.0772	2.5146		1.7653	3.0766	2.5207	3.7955	3.1466	2.6018
H10	2.9230	2.1628	1.1011	2.1693	2.7862	4.0349	2.5146	3.0772	1.7653		2.5207	3.0766	3.7955	2.6018	3.1466
H11	4.4862	2.7711	2.1665	1.1020	2.1685	5.0927	2.5709	3.1226	3.0766	2.5207		1.7626	2.5118	2.5331	3.0893
H12	4.4862	2.7711	2.1665	1.1020	2.1685	5.0927	3.1226	2.5709	2.5207	3.0766	1.7626		2.5118	3.0893	2.5331
H13	6.2747	4.7295	3.5122	2.1876	1.0983	7.1379	4.9111	4.9111	3.7955	3.7955	2.5118	2.5118		1.7758	1.7758
H14	5.4448	4.2428	2.8202	2.1848	1.0993	6.4932	4.4457	4.7880	3.1466	2.6018	2.5331	3.0893	1.7758		1.7740
H15	5.4448	4.2428	2.8202	2.1848	1.0993	6.4932	4.7880	4.4457	2.6018	3.1466	3.0893	2.5331	1.7758	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.555	S1	C2	H7	109.074
S1	C2	H8	109.074	C2	S1	H6	96.688
C2	C3	C4	112.261	C2	C3	H9	109.382
C2	C3	H10	109.382	C3	C2	H7	110.324
C3	C2	H8	110.324	C3	C4	C5	112.629
C3	C4	H11	109.278	C3	C4	H12	109.278
C4	C3	H9	109.543	C4	C3	H10	109.543
C4	C5	H13	111.343	C4	C5	H14	111.057
C4	C5	H15	111.057	C5	C4	H11	109.618
C5	C4	H12	109.618	H7	C2	H8	108.458
H9	C3	H10	106.565	H11	C4	H12	106.214
H13	C5	H14	107.815	H13	C5	H15	107.815
H14	C5	H15	107.586

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

using model chemistry: B97D3/6-31G**

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	-0.062
2	C	-0.338
3	C	-0.191
4	C	-0.194
5	C	-0.336
6	H	0.061
7	H	0.139
8	H	0.139
9	H	0.119
10	H	0.119
11	H	0.103
12	H	0.103
13	H	0.110
14	H	0.113
15	H	0.113

	x	y	z	Total
	-1.826	0.260	0.000	1.844
CHELPG
AIM
ESP

	x	y	z
x	9.142	-1.553	0.000
y	-1.553	10.888	0.000
z	0.000	0.000	7.340

<r²>	265.361
(<r²>)^1/2	16.290

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

using model chemistry: B97D3/6-31G**

States and conformations

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