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	hartrees
Energy at 0K	-38.740934
Energy at 298.15K
HF Energy	-38.740934
Nuclear repulsion energy	101.119911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3131	47.90
2	A'	3051	3051	66.95
3	A'	3031	3031	27.21
4	A'	3023	3023	13.30
5	A'	3016	3016	49.01
6	A'	2571	2571	35.50
7	A'	1541	1541	12.40
8	A'	1529	1529	1.99
9	A'	1524	1524	1.11
10	A'	1509	1509	2.68
11	A'	1445	1445	7.24
12	A'	1422	1422	6.34
13	A'	1365	1365	19.48
14	A'	1288	1288	26.72
15	A'	1149	1149	3.64
16	A'	1108	1108	1.34
17	A'	1060	1060	1.58
18	A'	936	936	3.52
19	A'	827	827	5.08
20	A'	717	717	11.94
21	A'	393	393	1.10
22	A'	317	317	2.18
23	A'	148	148	2.30
24	A"	3135	3135	72.68
25	A"	3127	3127	35.70
26	A"	3094	3094	17.76
27	A"	3068	3068	4.84
28	A"	1531	1531	10.31
29	A"	1344	1344	0.32
30	A"	1324	1324	0.68
31	A"	1248	1248	0.59
32	A"	1096	1096	0.97
33	A"	949	949	2.27
34	A"	812	812	0.10
35	A"	755	755	5.88
36	A"	240	240	16.50
37	A"	235	235	12.22
38	A"	112	112	0.29
39	A"	91	91	1.74

Atom	x (Å)	y (Å)	z (Å)
S1	1.389	-1.906	0.000
C2	-0.269	-0.980	0.000
C3	0.000	0.535	0.000
C4	-1.313	1.352	0.000
C5	-1.055	2.874	0.000
H6	0.857	-3.187	0.000
H7	-0.829	-1.274	0.893
H8	-0.829	-1.274	-0.893
H9	0.597	0.802	-0.883
H10	0.597	0.802	0.883
H11	-1.912	1.080	0.882
H12	-1.912	1.080	-0.882
H13	-1.998	3.435	0.000
H14	-0.482	3.174	0.887
H15	-0.482	3.174	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8981	2.8078	4.2326	5.3682	1.3871	2.4728	2.4728	2.9560	2.9560	4.5375	4.5375	6.3237	5.4853	5.4853
C2	1.8981		1.5384	2.5556	3.9335	2.4772	1.0947	1.0947	2.1691	2.1691	2.7793	2.7793	4.7416	4.2529	4.2529
C3	2.8078	1.5384		1.5471	2.5662	3.8189	2.1812	2.1812	1.0992	1.0992	2.1753	2.1753	3.5217	2.8257	2.8257
C4	4.2326	2.5556	1.5471		1.5435	5.0312	2.8161	2.8161	2.1756	2.1756	1.1003	1.1003	2.1923	2.1900	2.1900
C5	5.3682	3.9335	2.5662	1.5435		6.3553	4.2493	4.2493	2.7935	2.7935	2.1748	2.1748	1.0968	1.0978	1.0978
H6	1.3871	2.4772	3.8189	5.0312	6.3553		2.7016	2.7016	4.0937	4.0937	5.1628	5.1628	7.2109	6.5603	6.5603
H7	2.4728	1.0947	2.1812	2.8161	4.2493	2.7016		1.7860	3.0823	2.5190	2.5917	3.1414	4.9336	4.4616	4.8037
H8	2.4728	1.0947	2.1812	2.8161	4.2493	2.7016	1.7860		2.5190	3.0823	3.1414	2.5917	4.9336	4.8037	4.4616
H9	2.9560	2.1691	1.0992	2.1756	2.7935	4.0937	3.0823	2.5190		1.7667	3.0807	2.5245	3.8008	3.1505	2.6059
H10	2.9560	2.1691	1.0992	2.1756	2.7935	4.0937	2.5190	3.0823	1.7667		2.5245	3.0807	3.8008	2.6059	3.1505
H11	4.5375	2.7793	2.1753	1.1003	2.1748	5.1628	2.5917	3.1414	3.0807	2.5245		1.7646	2.5160	2.5352	3.0916
H12	4.5375	2.7793	2.1753	1.1003	2.1748	5.1628	3.1414	2.5917	2.5245	3.0807	1.7646		2.5160	3.0916	2.5352
H13	6.3237	4.7416	3.5217	2.1923	1.0968	7.2109	4.9336	4.9336	3.8008	3.8008	2.5160	2.5160		1.7753	1.7753
H14	5.4853	4.2529	2.8257	2.1900	1.0978	6.5603	4.4616	4.8037	3.1505	2.6059	2.5352	3.0916	1.7753		1.7743
H15	5.4853	4.2529	2.8257	2.1900	1.0978	6.5603	4.8037	4.4616	2.6059	3.1505	3.0916	2.5352	1.7753	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.133	S1	C2	H7	108.424
S1	C2	H8	108.424	C2	S1	H6	96.650
C2	C3	C4	111.843	C2	C3	H9	109.524
C2	C3	H10	109.524	C3	C2	H7	110.738
C3	C2	H8	110.738	C3	C4	C5	112.266
C3	C4	H11	109.349	C3	C4	H12	109.349
C4	C3	H9	109.435	C4	C3	H10	109.435
C4	C5	H13	111.135	C4	C5	H14	110.892
C4	C5	H15	110.892	C5	C4	H11	109.550
C5	C4	H12	109.550	H7	C2	H8	109.321
H9	C3	H10	106.956	H11	C4	H12	106.617
H13	C5	H14	107.984	H13	C5	H15	107.984
H14	C5	H15	107.819

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

using model chemistry: wB97X-D/CEP-121G

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	0.055
2	C	-0.603
3	C	-0.230
4	C	-0.240
5	C	-0.508
6	H	0.056
7	H	0.193
8	H	0.193
9	H	0.160
10	H	0.160
11	H	0.142
12	H	0.142
13	H	0.165
14	H	0.157
15	H	0.157

	x	y	z	Total
	-2.092	0.151	0.000	2.098
CHELPG
AIM
ESP

	x	y	z
x	9.807	-1.547	0.000
y	-1.547	11.097	0.000
z	0.000	0.000	7.676

<r²>	185.565
(<r²>)^1/2	13.622

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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