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	hartrees
Energy at 0K	-553.869181
Energy at 298.15K
HF Energy	-553.869181
Nuclear repulsion energy	222.496176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2993	26.70
2	A'	3101	2939	25.80
3	A'	3079	2919	26.11
4	A'	3076	2915	12.18
5	A'	3070	2910	6.18
6	A'	2766	2622	17.48
7	A'	1574	1492	11.03
8	A'	1561	1480	6.97
9	A'	1554	1473	0.60
10	A'	1544	1464	4.12
11	A'	1475	1398	8.60
12	A'	1423	1349	3.47
13	A'	1391	1318	12.09
14	A'	1320	1251	13.66
15	A'	1163	1103	7.72
16	A'	1077	1021	1.91
17	A'	1040	986	1.82
18	A'	953	904	3.49
19	A'	866	821	1.26
20	A'	759	719	3.14
21	A'	407	386	1.04
22	A'	332	315	0.95
23	A'	160	152	1.68
24	A"	3161	2996	33.25
25	A"	3149	2985	25.85
26	A"	3125	2962	3.97
27	A"	3103	2941	1.09
28	A"	1573	1490	11.60
29	A"	1385	1313	0.14
30	A"	1365	1294	0.70
31	A"	1276	1209	1.10
32	A"	1133	1074	0.29
33	A"	972	921	3.42
34	A"	827	784	0.00
35	A"	767	727	8.39
36	A"	250	237	0.00
37	A"	145	137	8.24
38	A"	101	96	0.34
39	A"	66	62	19.23

Atom	x (Å)	y (Å)	z (Å)
S1	1.413	-1.836	0.000
C2	-0.217	-0.993	0.000
C3	0.000	0.530	0.000
C4	-1.340	1.289	0.000
C5	-1.127	2.813	0.000
H6	0.943	-3.095	0.000
H7	-0.780	-1.285	0.891
H8	-0.780	-1.285	-0.891
H9	0.580	0.816	-0.886
H10	0.580	0.816	0.886
H11	-1.920	0.997	0.884
H12	-1.920	0.997	-0.884
H13	-2.084	3.342	0.000
H14	-0.563	3.120	0.887
H15	-0.563	3.120	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8348	2.7556	4.1640	5.2967	1.3439	2.4299	2.4299	2.9169	2.9169	4.4626	4.4626	6.2484	5.4082	5.4082
C2	1.8348		1.5386	2.5430	3.9129	2.4005	1.0934	1.0934	2.1661	2.1661	2.7647	2.7647	4.7205	4.2219	4.2219
C3	2.7556	1.5386		1.5397	2.5453	3.7455	2.1670	2.1670	1.0966	1.0966	2.1647	2.1647	3.5004	2.7949	2.7949
C4	4.1640	2.5430	1.5397		1.5389	4.9422	2.7803	2.7803	2.1666	2.1666	1.0968	1.0968	2.1845	2.1783	2.1783
C5	5.2967	3.9129	2.5453	1.5389		6.2593	4.2075	4.2075	2.7720	2.7720	2.1694	2.1694	1.0945	1.0953	1.0953
H6	1.3439	2.4005	3.7455	4.9422	6.2593		2.6528	2.6528	4.0259	4.0259	5.0718	5.0718	7.1134	6.4558	6.4558
H7	2.4299	1.0934	2.1670	2.7803	4.2075	2.6528		1.7821	3.0689	2.5022	2.5512	3.1081	4.8895	4.4101	4.7552
H8	2.4299	1.0934	2.1670	2.7803	4.2075	2.6528	1.7821		2.5022	3.0689	3.1081	2.5512	4.8895	4.7552	4.4101
H9	2.9169	2.1661	1.0966	2.1666	2.7720	4.0259	3.0689	2.5022		1.7714	3.0685	2.5065	3.7771	3.1240	2.5720
H10	2.9169	2.1661	1.0966	2.1666	2.7720	4.0259	2.5022	3.0689	1.7714		2.5065	3.0685	3.7771	2.5720	3.1240
H11	4.4626	2.7647	2.1647	1.0968	2.1694	5.0718	2.5512	3.1081	3.0685	2.5065		1.7685	2.5116	2.5193	3.0799
H12	4.4626	2.7647	2.1647	1.0968	2.1694	5.0718	3.1081	2.5512	2.5065	3.0685	1.7685		2.5116	3.0799	2.5193
H13	6.2484	4.7205	3.5004	2.1845	1.0945	7.1134	4.8895	4.8895	3.7771	3.7771	2.5116	2.5116		1.7753	1.7753
H14	5.4082	4.2219	2.7949	2.1783	1.0953	6.4558	4.4101	4.7552	3.1240	2.5720	2.5193	3.0799	1.7753		1.7749
H15	5.4082	4.2219	2.7949	2.1783	1.0953	6.4558	4.7552	4.4101	2.5720	3.1240	3.0799	2.5193	1.7753	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.227	S1	C2	H7	109.544
S1	C2	H8	109.544	C2	S1	H6	96.872
C2	C3	C4	111.403	C2	C3	H9	109.419
C2	C3	H10	109.419	C3	C2	H7	109.675
C3	C2	H8	109.675	C3	C4	C5	111.541
C3	C4	H11	109.229	C3	C4	H12	109.229
C4	C3	H9	109.392	C4	C3	H10	109.392
C4	C5	H13	110.979	C4	C5	H14	110.441
C4	C5	H15	110.441	C5	C4	H11	109.649
C5	C4	H12	109.649	H7	C2	H8	109.162
H9	C3	H10	107.741	H11	C4	H12	107.451
H13	C5	H14	108.329	H13	C5	H15	108.329
H14	C5	H15	108.234

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

using model chemistry: wB97X-D/3-21G*

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	-0.075
2	C	-0.577
3	C	-0.422
4	C	-0.419
5	C	-0.608
6	H	0.130
7	H	0.238
8	H	0.238
9	H	0.225
10	H	0.225
11	H	0.209
12	H	0.209
13	H	0.210
14	H	0.209
15	H	0.209

	x	y	z	Total
	-1.867	0.182	0.000	1.876
CHELPG
AIM
ESP

	x	y	z
x	8.290	-1.301	0.000
y	-1.301	9.708	0.000
z	0.000	0.000	6.612

<r²>	263.400
(<r²>)^1/2	16.230

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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