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	hartrees
Energy at 0K	-37.617048
Energy at 298.15K
HF Energy	-37.617048
Nuclear repulsion energy	101.498879

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'	3225	2943	83.58
2	A'	3210	2929	43.16
3	A'	3164	2887	34.60
4	A'	3145	2870	22.61
5	A'	3133	2858	67.80
6	A'	2687	2452	31.55
7	A'	1654	1509	7.56
8	A'	1640	1497	0.06
9	A'	1635	1492	2.82
10	A'	1621	1479	2.90
11	A'	1553	1417	3.21
12	A'	1527	1394	5.58
13	A'	1469	1340	15.94
14	A'	1386	1265	37.66
15	A'	1225	1118	3.34	12.53	0.22	0.36
16	A'	1151	1050	0.85
17	A'	1103	1007	0.26
18	A'	988	901	2.40
19	A'	886	809	4.75
20	A'	751	685	14.21
21	A'	412	376	1.05
22	A'	335	306	2.48
23	A'	160	146	2.33
24	A"	3287	2999	44.92
25	A"	3229	2947	126.90
26	A"	3212	2931	0.21
27	A"	3177	2899	9.52
28	A"	1637	1493	7.96
29	A"	1441	1314	0.16
30	A"	1419	1295	0.95
31	A"	1346	1228	0.32
32	A"	1179	1076	0.74
33	A"	1012	923	1.20
34	A"	866	790	0.02
35	A"	803	733	3.42
36	A"	248	226	0.00
37	A"	177	161	27.07
38	A"	110	101	3.07
39	A"	96	88	5.94

Atom	x (Å)	y (Å)	z (Å)
S1	1.384	-1.906	0.000
C2	-0.268	-0.978	0.000
C3	0.000	0.535	0.000
C4	-1.310	1.352	0.000
C5	-1.056	2.873	0.000
H6	0.895	-3.182	0.000
H7	-0.817	-1.277	0.883
H8	-0.817	-1.277	-0.883
H9	0.592	0.796	-0.874
H10	0.592	0.796	0.874
H11	-1.904	1.085	0.873
H12	-1.904	1.085	-0.873
H13	-1.992	3.426	0.000
H14	-0.491	3.175	0.879
H15	-0.491	3.175	-0.879

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8944	2.8059	4.2281	5.3659	1.3661	2.4533	2.4533	2.9485	2.9485	4.5300	4.5300	6.3106	5.4866	5.4866
C2	1.8944		1.5364	2.5531	3.9310	2.4918	1.0821	1.0821	2.1567	2.1567	2.7744	2.7744	4.7293	4.2509	4.2509
C3	2.8059	1.5364		1.5446	2.5656	3.8230	2.1750	2.1750	1.0872	1.0872	2.1659	2.1659	3.5107	2.8255	2.8255
C4	4.2281	2.5531	1.5446		1.5418	5.0423	2.8175	2.8175	2.1660	2.1660	1.0892	1.0892	2.1824	2.1831	2.1831
C5	5.3659	3.9310	2.5656	1.5418		6.3616	4.2500	4.2500	2.7913	2.7913	2.1629	2.1629	1.0870	1.0877	1.0877
H6	1.3661	2.4918	3.8230	5.0423	6.3616		2.7091	2.7091	4.0843	4.0843	5.1776	5.1776	7.2108	6.5652	6.5652
H7	2.4533	1.0821	2.1750	2.8175	4.2500	2.7091		1.7661	3.0612	2.5070	2.6006	3.1381	4.9272	4.4641	4.7993
H8	2.4533	1.0821	2.1750	2.8175	4.2500	2.7091	1.7661		2.5070	3.0612	3.1381	2.6006	4.9272	4.7993	4.4641
H9	2.9485	2.1567	1.0872	2.1660	2.7913	4.0843	3.0612	2.5070		1.7474	3.0603	2.5127	3.7885	3.1466	2.6133
H10	2.9485	2.1567	1.0872	2.1660	2.7913	4.0843	2.5070	3.0612	1.7474		2.5127	3.0603	3.7885	2.6133	3.1466
H11	4.5300	2.7744	2.1659	1.0892	2.1629	5.1776	2.6006	3.1381	3.0603	2.5127		1.7465	2.4995	2.5228	3.0716
H12	4.5300	2.7744	2.1659	1.0892	2.1629	5.1776	3.1381	2.6006	2.5127	3.0603	1.7465		2.4995	3.0716	2.5228
H13	6.3106	4.7293	3.5107	2.1824	1.0870	7.2108	4.9272	4.9272	3.7885	3.7885	2.4995	2.4995		1.7577	1.7577
H14	5.4866	4.2509	2.8255	2.1831	1.0877	6.5652	4.4641	4.7993	3.1466	2.6133	2.5228	3.0716	1.7577		1.7579
H15	5.4866	4.2509	2.8255	2.1831	1.0877	6.5652	4.7993	4.4641	2.6133	3.1466	3.0716	2.5228	1.7577	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.294	S1	C2	H7	107.884
S1	C2	H8	107.884	C2	S1	H6	98.378
C2	C3	C4	111.925	C2	C3	H9	109.377
C2	C3	H10	109.377	C3	C2	H7	111.142
C3	C2	H8	111.142	C3	C4	C5	112.459
C3	C4	H11	109.424	C3	C4	H12	109.424
C4	C3	H9	109.545	C4	C3	H10	109.545
C4	C5	H13	111.047	C4	C5	H14	111.069
C4	C5	H15	111.069	C5	C4	H11	109.385
C5	C4	H12	109.385	H7	C2	H8	109.385
H9	C3	H10	106.945	H11	C4	H12	106.590
H13	C5	H14	107.846	H13	C5	H15	107.846
H14	C5	H15	107.812

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

using model chemistry: HF/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.040
2	C	-0.550
3	C	-0.183
4	C	-0.195
5	C	-0.460
6	H	0.046
7	H	0.173
8	H	0.173
9	H	0.141
10	H	0.141
11	H	0.122
12	H	0.122
13	H	0.149
14	H	0.141
15	H	0.141

	x	y	z	Total
	-2.296	0.253	0.000	2.310
CHELPG
AIM
ESP

	x	y	z
x	9.393	-1.563	0.000
y	-1.563	10.799	0.000
z	0.000	0.000	7.335

<r²>	185.707
(<r²>)^1/2	13.627

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

using model chemistry: HF/CEP-121G

States and conformations

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