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	hartrees
Energy at 0K	-556.500613
Energy at 298.15K
HF Energy	-556.500613
Nuclear repulsion energy	220.060225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3007	42.85
2	A'	2986	2962	41.87
3	A'	2967	2943	40.08
4	A'	2957	2933	19.16
5	A'	2944	2920	13.89
6	A'	2581	2560	34.99
7	A'	1506	1494	2.11
8	A'	1492	1480	0.81
9	A'	1481	1469	1.42
10	A'	1477	1465	1.54
11	A'	1403	1392	1.03
12	A'	1373	1362	5.52
13	A'	1322	1311	7.71
14	A'	1237	1227	39.83
15	A'	1107	1098	1.38
16	A'	1032	1024	1.03
17	A'	1001	992	0.90
18	A'	902	895	2.12
19	A'	821	814	0.63
20	A'	695	689	5.93
21	A'	380	377	0.98
22	A'	306	304	1.21
23	A'	150	149	1.51
24	A"	3037	3012	54.96
25	A"	3028	3003	36.81
26	A"	2993	2969	18.70
27	A"	2967	2943	4.95
28	A"	1494	1482	5.32
29	A"	1315	1305	0.16
30	A"	1289	1278	0.70
31	A"	1212	1202	0.51
32	A"	1058	1050	0.98
33	A"	915	907	1.97
34	A"	783	777	0.04
35	A"	734	728	4.00
36	A"	246	244	0.02
37	A"	183	182	16.59
38	A"	111	110	1.25
39	A"	96	95	3.63

Atom	x (Å)	y (Å)	z (Å)
S1	1.395	-1.893	0.000
C2	-0.245	-0.991	0.000
C3	0.000	0.530	0.000
C4	-1.317	1.342	0.000
C5	-1.083	2.868	0.000
H6	0.881	-3.155	0.000
H7	-0.815	-1.291	0.894
H8	-0.815	-1.291	-0.894
H9	0.602	0.804	-0.886
H10	0.602	0.804	0.886
H11	-1.920	1.062	0.885
H12	-1.920	1.062	-0.885
H13	-2.039	3.418	0.000
H14	-0.513	3.185	0.891
H15	-0.513	3.185	-0.891

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8724	2.7960	4.2216	5.3668	1.3637	2.4595	2.4595	2.9475	2.9475	4.5283	4.5283	6.3242	5.4971	5.4971
C2	1.8724		1.5407	2.5672	3.9482	2.4404	1.1020	1.1020	2.1736	2.1736	2.7931	2.7931	4.7593	4.2779	4.2779
C3	2.7960	1.5407		1.5473	2.5761	3.7897	2.1863	2.1863	1.1058	1.1058	2.1800	2.1800	3.5349	2.8468	2.8468
C4	4.2216	2.5672	1.5473		1.5435	5.0060	2.8254	2.8254	2.1813	2.1813	1.1066	1.1066	2.1976	2.1991	2.1991
C5	5.3668	3.9482	2.5761	1.5435		6.3353	4.2617	4.2617	2.8076	2.8076	2.1779	2.1779	1.1031	1.1040	1.1040
H6	1.3637	2.4404	3.7897	5.0060	6.3353		2.6749	2.6749	4.0673	4.0673	5.1398	5.1398	7.1927	6.5528	6.5528
H7	2.4595	1.1020	2.1863	2.8254	4.2617	2.6749		1.7888	3.0930	2.5289	2.5992	3.1499	4.9463	4.4857	4.8278
H8	2.4595	1.1020	2.1863	2.8254	4.2617	2.6749	1.7888		2.5289	3.0930	3.1499	2.5992	4.9463	4.8278	4.4857
H9	2.9475	2.1736	1.1058	2.1813	2.8076	4.0673	3.0930	2.5289		1.7727	3.0925	2.5350	3.8199	3.1733	2.6290
H10	2.9475	2.1736	1.1058	2.1813	2.8076	4.0673	2.5289	3.0930	1.7727		2.5350	3.0925	3.8199	2.6290	3.1733
H11	4.5283	2.7931	2.1800	1.1066	2.1779	5.1398	2.5992	3.1499	3.0925	2.5350		1.7697	2.5190	2.5466	3.1045
H12	4.5283	2.7931	2.1800	1.1066	2.1779	5.1398	3.1499	2.5992	2.5350	3.0925	1.7697		2.5190	3.1045	2.5466
H13	6.3242	4.7593	3.5349	2.1976	1.1031	7.1927	4.9463	4.9463	3.8199	3.8199	2.5190	2.5190		1.7823	1.7823
H14	5.4971	4.2779	2.8468	2.1991	1.1040	6.5528	4.4857	4.8278	3.1733	2.6290	2.5466	3.1045	1.7823		1.7816
H15	5.4971	4.2779	2.8468	2.1991	1.1040	6.5528	4.8278	4.4857	2.6290	3.1733	3.1045	2.5466	1.7823	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.628	S1	C2	H7	108.781
S1	C2	H8	108.781	C2	S1	H6	96.631
C2	C3	C4	112.474	C2	C3	H9	109.338
C2	C3	H10	109.338	C3	C2	H7	110.549
C3	C2	H8	110.549	C3	C4	C5	112.916
C3	C4	H11	109.331	C3	C4	H12	109.331
C4	C3	H9	109.477	C4	C3	H10	109.477
C4	C5	H13	111.179	C4	C5	H14	111.246
C4	C5	H15	111.246	C5	C4	H11	109.429
C5	C4	H12	109.429	H7	C2	H8	108.506
H9	C3	H10	106.561	H11	C4	H12	106.182
H13	C5	H14	107.705	H13	C5	H15	107.705
H14	C5	H15	107.581

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

using model chemistry: BLYP/6-31G*

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	-0.096
2	C	-0.360
3	C	-0.221
4	C	-0.214
5	C	-0.403
6	H	0.082
7	H	0.156
8	H	0.156
9	H	0.134
10	H	0.134
11	H	0.118
12	H	0.118
13	H	0.130
14	H	0.132
15	H	0.132

	x	y	z	Total
	-1.829	0.288	0.000	1.852
CHELPG
AIM
ESP

	x	y	z
x	9.110	-1.595	0.000
y	-1.595	10.912	0.000
z	0.000	0.000	7.263

<r²>	269.781
(<r²>)^1/2	16.425

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

using model chemistry: BLYP/6-31G*

States and conformations

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