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	hartrees
Energy at 0K	-556.740158
Energy at 298.15K
HF Energy	-556.740158
Nuclear repulsion energy	222.759124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2986	38.80
2	A'	3050	2948	35.32
3	A'	3025	2924	41.71
4	A'	3018	2917	19.98
5	A'	3009	2908	7.10
6	A'	2674	2585	6.88
7	A'	1515	1465	6.36
8	A'	1501	1451	1.28
9	A'	1492	1442	1.00
10	A'	1488	1439	1.59
11	A'	1418	1371	1.75
12	A'	1398	1351	3.44
13	A'	1344	1299	5.34
14	A'	1257	1215	21.67
15	A'	1134	1096	1.79
16	A'	1064	1028	0.62
17	A'	1028	993	0.18
18	A'	926	895	1.51
19	A'	846	818	0.75
20	A'	732	708	4.26
21	A'	391	378	0.74
22	A'	318	308	0.78
23	A'	154	149	1.21
24	A"	3098	2995	32.38
25	A"	3084	2981	43.81
26	A"	3052	2950	16.29
27	A"	3028	2927	2.05
28	A"	1502	1452	6.95
29	A"	1338	1293	0.25
30	A"	1311	1267	0.69
31	A"	1233	1192	0.49
32	A"	1076	1040	0.91
33	A"	931	900	1.36
34	A"	796	770	0.01
35	A"	743	718	3.71
36	A"	246	238	0.01
37	A"	184	178	12.94
38	A"	113	109	0.94
39	A"	96	92	2.89

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.867	0.000
C2	-0.241	-0.984	0.000
C3	0.000	0.522	0.000
C4	-1.302	1.326	0.000
C5	-1.069	2.836	0.000
H6	0.884	-3.119	0.000
H7	-0.803	-1.281	0.885
H8	-0.803	-1.281	-0.885
H9	0.596	0.793	-0.876
H10	0.596	0.793	0.876
H11	-1.898	1.049	0.875
H12	-1.898	1.049	-0.875
H13	-2.013	3.382	0.000
H14	-0.505	3.148	0.881
H15	-0.505	3.148	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8423	2.7569	4.1676	5.3005	1.3453	2.4239	2.4239	2.9071	2.9071	4.4710	4.4710	6.2482	5.4281	5.4281
C2	1.8423		1.5251	2.5422	3.9087	2.4128	1.0892	1.0892	2.1507	2.1507	2.7651	2.7651	4.7122	4.2332	4.2332
C3	2.7569	1.5251		1.5306	2.5489	3.7464	2.1624	2.1624	1.0936	1.0936	2.1554	2.1554	3.4976	2.8156	2.8156
C4	4.1676	2.5422	1.5306		1.5279	4.9532	2.7974	2.7974	2.1576	2.1576	1.0939	1.0939	2.1756	2.1754	2.1754
C5	5.3005	3.9087	2.5489	1.5279		6.2667	4.2188	4.2188	2.7772	2.7772	2.1553	2.1553	1.0907	1.0917	1.0917
H6	1.3453	2.4128	3.7464	4.9532	6.2667		2.6470	2.6470	4.0190	4.0190	5.0868	5.0868	7.1171	6.4790	6.4790
H7	2.4239	1.0892	2.1624	2.7974	4.2188	2.6470		1.7691	3.0588	2.5014	2.5743	3.1180	4.8977	4.4387	4.7769
H8	2.4239	1.0892	2.1624	2.7974	4.2188	2.6470	1.7691		2.5014	3.0588	3.1180	2.5743	4.8977	4.7769	4.4387
H9	2.9071	2.1507	1.0936	2.1576	2.7772	4.0190	3.0588	2.5014		1.7519	3.0579	2.5072	3.7786	3.1376	2.5996
H10	2.9071	2.1507	1.0936	2.1576	2.7772	4.0190	2.5014	3.0588	1.7519		2.5072	3.0579	3.7786	2.5996	3.1376
H11	4.4710	2.7651	2.1554	1.0939	2.1553	5.0868	2.5743	3.1180	3.0579	2.5072		1.7495	2.4943	2.5194	3.0708
H12	4.4710	2.7651	2.1554	1.0939	2.1553	5.0868	3.1180	2.5743	2.5072	3.0579	1.7495		2.4943	3.0708	2.5194
H13	6.2482	4.7122	3.4976	2.1756	1.0907	7.1171	4.8977	4.8977	3.7786	3.7786	2.4943	2.4943		1.7623	1.7623
H14	5.4281	4.2332	2.8156	2.1754	1.0917	6.4790	4.4387	4.7769	3.1376	2.5996	2.5194	3.0708	1.7623		1.7619
H15	5.4281	4.2332	2.8156	2.1754	1.0917	6.4790	4.7769	4.4387	2.5996	3.1376	3.0708	2.5194	1.7623	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.550	S1	C2	H7	108.820
S1	C2	H8	108.820	C2	S1	H6	97.156
C2	C3	C4	112.606	C2	C3	H9	109.318
C2	C3	H10	109.318	C3	C2	H7	110.505
C3	C2	H8	110.505	C3	C4	C5	112.901
C3	C4	H11	109.297	C3	C4	H12	109.297
C4	C3	H9	109.481	C4	C3	H10	109.481
C4	C5	H13	111.269	C4	C5	H14	111.196
C4	C5	H15	111.196	C5	C4	H11	109.467
C5	C4	H12	109.467	H7	C2	H8	108.598
H9	C3	H10	106.447	H11	C4	H12	106.188
H13	C5	H14	107.703	H13	C5	H15	107.703
H14	C5	H15	107.594

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.168
2	C	-0.170
3	C	-0.155
4	C	-0.156
5	C	-0.302
6	H	0.082
7	H	0.107
8	H	0.107
9	H	0.098
10	H	0.098
11	H	0.087
12	H	0.087
13	H	0.100
14	H	0.093
15	H	0.093

	x	y	z	Total
	-1.690	0.322	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	10.315	-1.651	0.000
y	-1.651	12.218	0.000
z	0.000	0.000	8.180

<r²>	264.218
(<r²>)^1/2	16.255

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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