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	hartrees
Energy at 0K	-556.661589
Energy at 298.15K
HF Energy	-556.661589
Nuclear repulsion energy	221.910072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2989	40.70
2	A'	3059	2945	37.66
3	A'	3033	2920	48.84
4	A'	3029	2916	16.72
5	A'	3018	2906	14.96
6	A'	2679	2579	16.87
7	A'	1516	1459	6.58
8	A'	1504	1448	1.80
9	A'	1496	1440	2.20
10	A'	1492	1437	0.72
11	A'	1419	1366	2.43
12	A'	1398	1346	5.98
13	A'	1343	1293	11.55
14	A'	1263	1216	27.86
15	A'	1133	1091	1.87
16	A'	1066	1026	0.71
17	A'	1031	993	0.26
18	A'	926	892	2.39
19	A'	848	817	1.41
20	A'	732	705	4.40
21	A'	390	375	0.96
22	A'	318	306	1.14
23	A'	152	147	1.54
24	A"	3114	2998	31.32
25	A"	3100	2985	46.47
26	A"	3070	2955	17.47
27	A"	3046	2932	3.96
28	A"	1505	1449	8.81
29	A"	1333	1284	0.27
30	A"	1309	1260	1.13
31	A"	1232	1186	0.60
32	A"	1081	1041	1.32
33	A"	930	895	1.71
34	A"	797	767	0.05
35	A"	743	715	3.35
36	A"	247	238	0.01
37	A"	177	171	16.27
38	A"	111	107	1.90
39	A"	95	92	3.17

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.870	0.000
C2	-0.234	-0.986	0.000
C3	0.000	0.527	0.000
C4	-1.313	1.323	0.000
C5	-1.090	2.840	0.000
H6	0.895	-3.124	0.000
H7	-0.800	-1.283	0.888
H8	-0.800	-1.283	-0.888
H9	0.595	0.803	-0.880
H10	0.595	0.803	0.880
H11	-1.909	1.041	0.879
H12	-1.909	1.041	-0.879
H13	-2.042	3.382	0.000
H14	-0.526	3.157	0.885
H15	-0.526	3.157	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8498	2.7710	4.1844	5.3236	1.3484	2.4353	2.4353	2.9246	2.9246	4.4873	4.4873	6.2743	5.4528	5.4528
C2	1.8498		1.5302	2.5487	3.9204	2.4181	1.0942	1.0942	2.1591	2.1591	2.7724	2.7724	4.7269	4.2465	4.2465
C3	2.7710	1.5302		1.5360	2.5575	3.7588	2.1684	2.1684	1.0980	1.0980	2.1637	2.1637	3.5103	2.8250	2.8250
C4	4.1844	2.5487	1.5360		1.5332	4.9654	2.8008	2.8008	2.1652	2.1652	1.0986	1.0986	2.1837	2.1833	2.1833
C5	5.3236	3.9204	2.5575	1.5332		6.2859	4.2275	4.2275	2.7867	2.7867	2.1631	2.1631	1.0952	1.0962	1.0962
H6	1.3484	2.4181	3.7588	4.9654	6.2859		2.6553	2.6553	4.0357	4.0357	5.0975	5.0975	7.1381	6.5008	6.5008
H7	2.4353	1.0942	2.1684	2.8008	4.2275	2.6553		1.7767	3.0698	2.5090	2.5752	3.1233	4.9083	4.4486	4.7889
H8	2.4353	1.0942	2.1684	2.8008	4.2275	2.6553	1.7767		2.5090	3.0698	3.1233	2.5752	4.9083	4.7889	4.4486
H9	2.9246	2.1591	1.0980	2.1652	2.7867	4.0357	3.0698	2.5090		1.7607	3.0696	2.5155	3.7922	3.1490	2.6078
H10	2.9246	2.1591	1.0980	2.1652	2.7867	4.0357	2.5090	3.0698	1.7607		2.5155	3.0696	3.7922	2.6078	3.1490
H11	4.4873	2.7724	2.1637	1.0986	2.1631	5.0975	2.5752	3.1233	3.0696	2.5155		1.7578	2.5037	2.5281	3.0824
H12	4.4873	2.7724	2.1637	1.0986	2.1631	5.0975	3.1233	2.5752	2.5155	3.0696	1.7578		2.5037	3.0824	2.5281
H13	6.2743	4.7269	3.5103	2.1837	1.0952	7.1381	4.9083	4.9083	3.7922	3.7922	2.5037	2.5037		1.7696	1.7696
H14	5.4528	4.2465	2.8250	2.1833	1.0962	6.5008	4.4486	4.7889	3.1490	2.6078	2.5281	3.0824	1.7696		1.7694
H15	5.4528	4.2465	2.8250	2.1833	1.0962	6.5008	4.7889	4.4486	2.6078	3.1490	3.0824	2.5281	1.7696	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.771	S1	C2	H7	108.910
S1	C2	H8	108.910	C2	S1	H6	96.993
C2	C3	C4	112.449	C2	C3	H9	109.366
C2	C3	H10	109.366	C3	C2	H7	110.326
C3	C2	H8	110.326	C3	C4	C5	112.877
C3	C4	H11	109.297	C3	C4	H12	109.297
C4	C3	H9	109.446	C4	C3	H10	109.446
C4	C5	H13	111.277	C4	C5	H14	111.180
C4	C5	H15	111.180	C5	C4	H11	109.446
C5	C4	H12	109.446	H7	C2	H8	108.560
H9	C3	H10	106.595	H11	C4	H12	106.262
H13	C5	H14	107.707	H13	C5	H15	107.707
H14	C5	H15	107.612

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.079
2	C	-0.499
3	C	-0.123
4	C	-0.145
5	C	-0.587
6	H	0.058
7	H	0.175
8	H	0.175
9	H	0.152
10	H	0.152
11	H	0.139
12	H	0.139
13	H	0.147
14	H	0.147
15	H	0.147

	x	y	z	Total
	-1.863	0.247	0.000	1.880
CHELPG
AIM
ESP

	x	y	z
x	10.166	-1.567	0.000
y	-1.567	11.620	0.000
z	0.000	0.000	8.703

<r²>	266.316
(<r²>)^1/2	16.319

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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