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	hartrees
Energy at 0K	-556.627863
Energy at 298.15K
HF Energy	-556.627863
Nuclear repulsion energy	223.219376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3127	43.50
2	A'	3072	3072	42.26
3	A'	3047	3047	48.34
4	A'	3044	3044	19.46
5	A'	3035	3035	12.99
6	A'	2720	2720	15.50
7	A'	1528	1528	9.10
8	A'	1516	1516	2.99
9	A'	1506	1506	1.18
10	A'	1504	1504	1.15
11	A'	1437	1437	4.91
12	A'	1426	1426	5.41
13	A'	1365	1365	14.93
14	A'	1284	1284	23.31
15	A'	1152	1152	3.01
16	A'	1090	1090	0.51
17	A'	1055	1055	0.31
18	A'	946	946	3.13
19	A'	866	866	1.76
20	A'	761	761	3.82
21	A'	400	400	0.82
22	A'	328	328	0.87
23	A'	156	156	1.60
24	A"	3130	3130	43.90
25	A"	3117	3117	50.53
26	A"	3087	3087	17.07
27	A"	3064	3064	2.69
28	A"	1523	1523	10.20
29	A"	1360	1360	0.18
30	A"	1334	1334	1.39
31	A"	1246	1246	1.22
32	A"	1103	1103	2.55
33	A"	945	945	3.32
34	A"	803	803	0.31
35	A"	743	743	5.04
36	A"	243	243	0.06
37	A"	188	188	22.34
38	A"	111	111	0.88
39	A"	86	86	4.26

Atom	x (Å)	y (Å)	z (Å)
S1	1.389	-1.848	0.000
C2	-0.226	-0.983	0.000
C3	0.000	0.523	0.000
C4	-1.313	1.305	0.000
C5	-1.095	2.815	0.000
H6	0.897	-3.101	0.000
H7	-0.790	-1.280	0.887
H8	-0.790	-1.280	-0.887
H9	0.593	0.804	-0.879
H10	0.593	0.804	0.879
H11	-1.906	1.020	0.877
H12	-1.906	1.020	-0.877
H13	-2.045	3.355	0.000
H14	-0.532	3.133	0.883
H15	-0.532	3.133	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8314	2.7482	4.1525	5.2834	1.3465	2.4202	2.4202	2.9047	2.9047	4.4557	4.4557	6.2338	5.4114	5.4114
C2	1.8314		1.5236	2.5339	3.8969	2.3970	1.0921	1.0921	2.1530	2.1530	2.7583	2.7583	4.7042	4.2214	4.2214
C3	2.7482	1.5236		1.5281	2.5399	3.7341	2.1590	2.1590	1.0962	1.0962	2.1563	2.1563	3.4927	2.8060	2.8060
C4	4.1525	2.5339	1.5281		1.5255	4.9297	2.7823	2.7823	2.1575	2.1575	1.0966	1.0966	2.1761	2.1748	2.1748
C5	5.2834	3.8969	2.5399	1.5255		6.2428	4.2007	4.2007	2.7688	2.7688	2.1561	2.1561	1.0929	1.0941	1.0941
H6	1.3465	2.3970	3.7341	4.9297	6.2428		2.6365	2.6365	4.0142	4.0142	5.0610	5.0610	7.0947	6.4569	6.4569
H7	2.4202	1.0921	2.1590	2.7823	4.2007	2.6365		1.7735	3.0608	2.5005	2.5563	3.1057	4.8823	4.4203	4.7613
H8	2.4202	1.0921	2.1590	2.7823	4.2007	2.6365	1.7735		2.5005	3.0608	3.1057	2.5563	4.8823	4.7613	4.4203
H9	2.9047	2.1530	1.0962	2.1575	2.7688	4.0142	3.0608	2.5005		1.7571	3.0616	2.5082	3.7734	3.1296	2.5869
H10	2.9047	2.1530	1.0962	2.1575	2.7688	4.0142	2.5005	3.0608	1.7571		2.5082	3.0616	3.7734	2.5869	3.1296
H11	4.4557	2.7583	2.1563	1.0966	2.1561	5.0610	2.5563	3.1057	3.0616	2.5082		1.7540	2.4974	2.5203	3.0739
H12	4.4557	2.7583	2.1563	1.0966	2.1561	5.0610	3.1057	2.5563	2.5082	3.0616	1.7540		2.4974	3.0739	2.5203
H13	6.2338	4.7042	3.4927	2.1761	1.0929	7.0947	4.8823	4.8823	3.7734	3.7734	2.4974	2.4974		1.7658	1.7658
H14	5.4114	4.2214	2.8060	2.1748	1.0941	6.4569	4.4203	4.7613	3.1296	2.5869	2.5203	3.0739	1.7658		1.7656
H15	5.4114	4.2214	2.8060	2.1748	1.0941	6.4569	4.7613	4.4203	2.5869	3.1296	3.0739	2.5203	1.7658	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.656	S1	C2	H7	109.131
S1	C2	H8	109.131	C2	S1	H6	96.738
C2	C3	C4	112.266	C2	C3	H9	109.449
C2	C3	H10	109.449	C3	C2	H7	110.162
C3	C2	H8	110.162	C3	C4	C5	112.567
C3	C4	H11	109.378	C3	C4	H12	109.378
C4	C3	H9	109.491	C4	C3	H10	109.491
C4	C5	H13	111.355	C4	C5	H14	111.170
C4	C5	H15	111.170	C5	C4	H11	109.549
C5	C4	H12	109.549	H7	C2	H8	108.572
H9	C3	H10	106.528	H11	C4	H12	106.220
H13	C5	H14	107.690	H13	C5	H15	107.690
H14	C5	H15	107.583

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

using model chemistry: wB97X-D/6-311G*

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	-0.108
2	C	-0.572
3	C	-0.438
4	C	-0.418
5	C	-0.641
6	H	0.147
7	H	0.247
8	H	0.247
9	H	0.229
10	H	0.229
11	H	0.212
12	H	0.212
13	H	0.222
14	H	0.217
15	H	0.217

	x	y	z	Total
	-1.892	0.178	0.000	1.900
CHELPG
AIM
ESP

	x	y	z
x	9.575	-1.438	0.000
y	-1.438	10.988	0.000
z	0.000	0.000	7.391

<r²>	262.724
(<r²>)^1/2	16.209

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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