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	hartrees
Energy at 0K	-554.893128
Energy at 298.15K
HF Energy	-554.893128
Nuclear repulsion energy	224.022848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3214	2920	61.11
2	A'	3194	2902	34.64
3	A'	3156	2867	45.19
4	A'	3151	2863	12.60
5	A'	3142	2855	26.12
6	A'	2860	2599	4.66
7	A'	1630	1481	6.06
8	A'	1618	1470	1.50
9	A'	1612	1465	2.77
10	A'	1608	1461	0.46
11	A'	1539	1398	1.90
12	A'	1529	1389	3.75
13	A'	1459	1326	7.28
14	A'	1367	1242	25.57
15	A'	1221	1109	1.45	9.93	0.13	0.23
16	A'	1131	1027	0.48
17	A'	1096	996	0.17
18	A'	996	905	1.26
19	A'	917	833	1.22
20	A'	799	726	5.61
21	A'	416	378	0.73
22	A'	343	312	0.96
23	A'	164	149	1.33
24	A"	3243	2946	34.08
25	A"	3211	2917	78.21
26	A"	3186	2895	8.82
27	A"	3160	2871	3.63
28	A"	1615	1467	6.53
29	A"	1440	1309	0.23
30	A"	1414	1285	0.62
31	A"	1334	1212	0.24
32	A"	1166	1060	0.88
33	A"	997	905	0.92
34	A"	849	772	0.02
35	A"	787	715	2.39
36	A"	262	238	0.03
37	A"	198	180	13.92
38	A"	117	107	1.51
39	A"	99	90	3.91

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.839	0.000
C2	-0.217	-0.986	0.000
C3	0.000	0.523	0.000
C4	-1.316	1.298	0.000
C5	-1.109	2.809	0.000
H6	0.942	-3.086	0.000
H7	-0.773	-1.286	0.877
H8	-0.773	-1.286	-0.877
H9	0.585	0.801	-0.871
H10	0.585	0.801	0.871
H11	-1.902	1.013	0.870
H12	-1.902	1.013	-0.870
H13	-2.058	3.333	0.000
H14	-0.555	3.128	0.876
H15	-0.555	3.128	-0.876

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8204	2.7411	4.1435	5.2777	1.3258	2.3995	2.3995	2.8946	2.8946	4.4423	4.4423	6.2161	5.4062	5.4062
C2	1.8204		1.5244	2.5344	3.8983	2.3992	1.0809	1.0809	2.1441	2.1441	2.7553	2.7553	4.6944	4.2199	4.2199
C3	2.7411	1.5244		1.5273	2.5409	3.7303	2.1537	2.1537	1.0858	1.0858	2.1479	2.1479	3.4826	2.8041	2.8041
C4	4.1435	2.5344	1.5273		1.5252	4.9317	2.7821	2.7821	2.1497	2.1497	1.0864	1.0864	2.1657	2.1673	2.1673
C5	5.2777	3.8983	2.5409	1.5252		6.2421	4.2011	4.2011	2.7678	2.7678	2.1467	2.1467	1.0835	1.0847	1.0847
H6	1.3258	2.3992	3.7303	4.9317	6.2421		2.6368	2.6368	4.0001	4.0001	5.0648	5.0648	7.0855	6.4522	6.4522
H7	2.3995	1.0809	2.1537	2.7821	4.2011	2.6368		1.7547	3.0426	2.4901	2.5614	3.1006	4.8735	4.4194	4.7545
H8	2.3995	1.0809	2.1537	2.7821	4.2011	2.6368	1.7547		2.4901	3.0426	3.1006	2.5614	4.8735	4.7545	4.4194
H9	2.8946	2.1441	1.0858	2.1497	2.7678	4.0001	3.0426	2.4901		1.7421	3.0432	2.4961	3.7620	3.1252	2.5913
H10	2.8946	2.1441	1.0858	2.1497	2.7678	4.0001	2.4901	3.0426	1.7421		2.4961	3.0432	3.7620	2.5913	3.1252
H11	4.4423	2.7553	2.1479	1.0864	2.1467	5.0648	2.5614	3.1006	3.0432	2.4961		1.7398	2.4819	2.5072	3.0552
H12	4.4423	2.7553	2.1479	1.0864	2.1467	5.0648	3.1006	2.5614	2.4961	3.0432	1.7398		2.4819	3.0552	2.5072
H13	6.2161	4.6944	3.4826	2.1657	1.0835	7.0855	4.8735	4.8735	3.7620	3.7620	2.4819	2.4819		1.7516	1.7516
H14	5.4062	4.2199	2.8041	2.1673	1.0847	6.4522	4.4194	4.7545	3.1252	2.5913	2.5072	3.0552	1.7516		1.7519
H15	5.4062	4.2199	2.8041	2.1673	1.0847	6.4522	4.7545	4.4194	2.5913	3.1252	3.0552	2.5072	1.7516	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.757	S1	C2	H7	108.909
S1	C2	H8	108.909	C2	S1	H6	98.152
C2	C3	C4	112.300	C2	C3	H9	109.304
C2	C3	H10	109.304	C3	C2	H7	110.353
C3	C2	H8	110.353	C3	C4	C5	112.690
C3	C4	H11	109.362	C3	C4	H12	109.362
C4	C3	H9	109.544	C4	C3	H10	109.544
C4	C5	H13	111.106	C4	C5	H14	111.161
C4	C5	H15	111.161	C5	C4	H11	109.418
C5	C4	H12	109.418	H7	C2	H8	108.521
H9	C3	H10	106.684	H11	C4	H12	106.392
H13	C5	H14	107.767	H13	C5	H15	107.767
H14	C5	H15	107.712

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.383
2	C	-0.182
3	C	-0.339
4	C	-0.039
5	C	-0.418
6	H	0.136
7	H	0.146
8	H	0.146
9	H	0.153
10	H	0.153
11	H	0.124
12	H	0.124
13	H	0.120
14	H	0.130
15	H	0.130

	x	y	z	Total
	-1.843	0.319	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	10.189	-1.548	0.000
y	-1.548	11.629	0.000
z	0.000	0.000	8.731

<r²>	262.029
(<r²>)^1/2	16.187

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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