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	hartrees
Energy at 0K	-556.733509
Energy at 298.15K
HF Energy	-556.733509
Nuclear repulsion energy	222.921116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3085	37.43
2	A'	3043	3043	32.07
3	A'	3020	3020	38.86
4	A'	3012	3012	21.88
5	A'	3003	3003	6.95
6	A'	2679	2679	4.14
7	A'	1515	1515	7.55
8	A'	1501	1501	1.48
9	A'	1492	1492	1.03
10	A'	1488	1488	1.76
11	A'	1417	1417	1.70
12	A'	1394	1394	3.14
13	A'	1341	1341	5.27
14	A'	1255	1255	21.93
15	A'	1132	1132	1.61
16	A'	1062	1062	0.66
17	A'	1027	1027	0.19
18	A'	926	926	1.72
19	A'	848	848	0.46
20	A'	736	736	4.27
21	A'	392	392	0.68
22	A'	319	319	0.69
23	A'	154	154	1.16
24	A"	3093	3093	26.22
25	A"	3080	3080	41.53
26	A"	3047	3047	15.64
27	A"	3023	3023	1.83
28	A"	1503	1503	7.48
29	A"	1335	1335	0.32
30	A"	1308	1308	0.61
31	A"	1230	1230	0.43
32	A"	1076	1076	0.98
33	A"	929	929	1.43
34	A"	794	794	0.02
35	A"	741	741	3.48
36	A"	245	245	0.01
37	A"	184	184	11.61
38	A"	112	112	0.70
39	A"	94	94	2.98

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.859	0.000
C2	-0.235	-0.987	0.000
C3	0.000	0.521	0.000
C4	-1.307	1.319	0.000
C5	-1.080	2.830	0.000
H6	0.899	-3.112	0.000
H7	-0.796	-1.284	0.885
H8	-0.796	-1.284	-0.885
H9	0.595	0.795	-0.876
H10	0.595	0.795	0.876
H11	-1.901	1.039	0.875
H12	-1.901	1.039	-0.875
H13	-2.026	3.373	0.000
H14	-0.517	3.145	0.881
H15	-0.517	3.145	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8363	2.7521	4.1623	5.2960	1.3424	2.4196	2.4196	2.9040	2.9040	4.4654	4.4654	6.2436	5.4243	5.4243
C2	1.8363		1.5262	2.5426	3.9094	2.4089	1.0894	1.0894	2.1520	2.1520	2.7653	2.7653	4.7132	4.2341	4.2341
C3	2.7521	1.5262		1.5310	2.5490	3.7430	2.1628	2.1628	1.0938	1.0938	2.1561	2.1561	3.4980	2.8157	2.8157
C4	4.1623	2.5426	1.5310		1.5285	4.9496	2.7963	2.7963	2.1581	2.1581	1.0941	1.0941	2.1763	2.1762	2.1762
C5	5.2960	3.9094	2.5490	1.5285		6.2632	4.2182	4.2182	2.7771	2.7771	2.1561	2.1561	1.0907	1.0917	1.0917
H6	1.3424	2.4089	3.7430	4.9496	6.2632		2.6453	2.6453	4.0160	4.0160	5.0832	5.0832	7.1141	6.4757	6.4757
H7	2.4196	1.0894	2.1628	2.7963	4.2182	2.6453		1.7693	3.0596	2.5020	2.5728	3.1169	4.8974	4.4384	4.7766
H8	2.4196	1.0894	2.1628	2.7963	4.2182	2.6453	1.7693		2.5020	3.0596	3.1169	2.5728	4.8974	4.7766	4.4384
H9	2.9040	2.1520	1.0938	2.1581	2.7771	4.0160	3.0596	2.5020		1.7526	3.0587	2.5077	3.7787	3.1378	2.5996
H10	2.9040	2.1520	1.0938	2.1581	2.7771	4.0160	2.5020	3.0596	1.7526		2.5077	3.0587	3.7787	2.5996	3.1378
H11	4.4654	2.7653	2.1561	1.0941	2.1561	5.0832	2.5728	3.1169	3.0587	2.5077		1.7499	2.4956	2.5203	3.0716
H12	4.4654	2.7653	2.1561	1.0941	2.1561	5.0832	3.1169	2.5728	2.5077	3.0587	1.7499		2.4956	3.0716	2.5203
H13	6.2436	4.7132	3.4980	2.1763	1.0907	7.1141	4.8974	4.8974	3.7787	3.7787	2.4956	2.4956		1.7619	1.7619
H14	5.4243	4.2341	2.8157	2.1762	1.0917	6.4757	4.4384	4.7766	3.1378	2.5996	2.5203	3.0716	1.7619		1.7618
H15	5.4243	4.2341	2.8157	2.1762	1.0917	6.4757	4.7766	4.4384	2.5996	3.1378	3.0716	2.5203	1.7619	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.524	S1	C2	H7	108.898
S1	C2	H8	108.898	C2	S1	H6	97.325
C2	C3	C4	112.543	C2	C3	H9	109.334
C2	C3	H10	109.334	C3	C2	H7	110.445
C3	C2	H8	110.445	C3	C4	C5	112.844
C3	C4	H11	109.305	C3	C4	H12	109.305
C4	C3	H9	109.484	C4	C3	H10	109.484
C4	C5	H13	111.294	C4	C5	H14	111.215
C4	C5	H15	111.215	C5	C4	H11	109.482
C5	C4	H12	109.482	H7	C2	H8	108.594
H9	C3	H10	106.480	H11	C4	H12	106.205
H13	C5	H14	107.674	H13	C5	H15	107.674
H14	C5	H15	107.585

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

using model chemistry: B3LYPultrafine/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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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	-0.367
2	C	-0.248
3	C	-0.322
4	C	-0.133
5	C	-0.508
6	H	0.149
7	H	0.173
8	H	0.173
9	H	0.172
10	H	0.172
11	H	0.149
12	H	0.149
13	H	0.141
14	H	0.149
15	H	0.149

	x	y	z	Total
	-1.718	0.378	0.000	1.759
CHELPG
AIM
ESP

	x	y	z
x	10.888	-1.726	0.000
y	-1.726	12.697	0.000
z	0.000	0.000	9.312

<r²>	264.005
(<r²>)^1/2	16.248

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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