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	hartrees
Energy at 0K	-548.635927
Energy at 298.15K
HF Energy	-548.635927
Nuclear repulsion energy	222.875323

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'	3752	3063	1.95
2	A'	3608	2946	7.70
3	A'	3604	2943	0.15
4	A'	3583	2926	3.09
5	A'	3568	2913	2.51
6	A'	3274	2673	17.00
7	A'	1851	1512	0.30
8	A'	1846	1507	1.02
9	A'	1834	1497	0.30
10	A'	1823	1489	0.86
11	A'	1749	1428	0.08
12	A'	1722	1406	4.12
13	A'	1633	1333	1.97
14	A'	1518	1240	36.08
15	A'	1349	1102	0.74	12.70	0.40	0.57
16	A'	1270	1037	1.78
17	A'	1242	1014	1.81
18	A'	1155	943	5.64
19	A'	1057	863	0.96
20	A'	977	798	1.06
21	A'	441	360	0.67
22	A'	370	302	0.39
23	A'	175	143	0.63
24	A"	3753	3064	3.62
25	A"	3728	3044	7.58
26	A"	3716	3034	0.02
27	A"	3699	3021	4.26
28	A"	1838	1500	1.91
29	A"	1571	1283	0.01
30	A"	1550	1266	0.01
31	A"	1473	1203	0.02
32	A"	1292	1055	0.43
33	A"	1101	899	0.12
34	A"	933	761	0.38
35	A"	850	694	3.22
36	A"	254	207	0.00
37	A"	206	169	11.06
38	A"	118	96	1.66
39	A"	104	85	0.37

Atom	x (Å)	y (Å)	z (Å)
S1	1.441	-1.821	0.000
C2	-0.169	-1.002	0.000
C3	0.000	0.534	0.000
C4	-1.359	1.270	0.000
C5	-1.194	2.802	0.000
H6	0.950	-3.057	0.000
H7	-0.746	-1.296	0.876
H8	-0.746	-1.296	-0.876
H9	0.572	0.834	-0.876
H10	0.572	0.834	0.876
H11	-1.930	0.969	0.876
H12	-1.930	0.969	-0.876
H13	-2.165	3.290	0.000
H14	-0.649	3.130	0.880
H15	-0.649	3.130	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8063	2.7602	4.1700	5.3214	1.3305	2.4139	2.4139	2.9272	2.9272	4.4627	4.4627	6.2548	5.4455	5.4455
C2	1.8063		1.5449	2.5645	3.9401	2.3402	1.0892	1.0892	2.1651	2.1651	2.7847	2.7847	4.7335	4.2522	4.2522
C3	2.7602	1.5449		1.5453	2.5640	3.7144	2.1609	2.1609	1.0885	1.0885	2.1641	2.1641	3.5051	2.8175	2.8175
C4	4.1700	2.5645	1.5453		1.5411	4.9046	2.7792	2.7792	2.1646	2.1646	1.0885	1.0885	2.1752	2.1770	2.1770
C5	5.3214	3.9401	2.5640	1.5411		6.2397	4.2143	4.2143	2.7863	2.7863	2.1610	2.1610	1.0860	1.0860	1.0860
H6	1.3305	2.3402	3.7144	4.9046	6.2397		2.5978	2.5978	4.0064	4.0064	5.0274	5.0274	7.0706	6.4512	6.4512
H7	2.4139	1.0892	2.1609	2.7792	4.2143	2.5978		1.7517	3.0564	2.5045	2.5554	3.0983	4.8794	4.4270	4.7624
H8	2.4139	1.0892	2.1609	2.7792	4.2143	2.5978	1.7517		2.5045	3.0564	3.0983	2.5554	4.8794	4.7624	4.4270
H9	2.9272	2.1651	1.0885	2.1646	2.7863	4.0064	3.0564	2.5045		1.7520	3.0579	2.5062	3.7805	3.1380	2.6009
H10	2.9272	2.1651	1.0885	2.1646	2.7863	4.0064	2.5045	3.0564	1.7520		2.5062	3.0579	3.7805	2.6009	3.1380
H11	4.4627	2.7847	2.1641	1.0885	2.1610	5.0274	2.5554	3.0983	3.0579	2.5062		1.7519	2.4921	2.5129	3.0654
H12	4.4627	2.7847	2.1641	1.0885	2.1610	5.0274	3.0983	2.5554	2.5062	3.0579	1.7519		2.4921	3.0654	2.5129
H13	6.2548	4.7335	3.5051	2.1752	1.0860	7.0706	4.8794	4.8794	3.7805	3.7805	2.4921	2.4921		1.7600	1.7600
H14	5.4455	4.2522	2.8175	2.1770	1.0860	6.4512	4.4270	4.7624	3.1380	2.6009	2.5129	3.0654	1.7600		1.7593
H15	5.4455	4.2522	2.8175	2.1770	1.0860	6.4512	4.7624	4.4270	2.6009	3.1380	3.0654	2.5129	1.7600	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	110.661	S1	C2	H7	110.501
S1	C2	H8	110.501	C2	S1	H6	95.295
C2	C3	C4	112.172	C2	C3	H9	109.378
C2	C3	H10	109.378	C3	C2	H7	109.015
C3	C2	H8	109.015	C3	C4	C5	112.346
C3	C4	H11	109.274	C3	C4	H12	109.274
C4	C3	H9	109.308	C4	C3	H10	109.308
C4	C5	H13	110.586	C4	C5	H14	110.728
C4	C5	H15	110.728	C5	C4	H11	109.319
C5	C4	H12	109.319	H7	C2	H8	107.059
H9	C3	H10	107.167	H11	C4	H12	107.171
H13	C5	H14	108.254	H13	C5	H15	108.254
H14	C5	H15	108.196

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

using model chemistry: HF/STO-3G

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	0.106
2	C	-0.188
3	C	-0.098
4	C	-0.094
5	C	-0.178
6	H	-0.044
7	H	0.055
8	H	0.055
9	H	0.055
10	H	0.055
11	H	0.052
12	H	0.052
13	H	0.058
14	H	0.058
15	H	0.058

	x	y	z
x	4.325	-0.739	0.000
y	-0.739	5.269	0.000
z	0.000	0.000	3.128

<r²>	262.463
(<r²>)^1/2	16.201

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

using model chemistry: HF/STO-3G

States and conformations

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