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	hartrees
Energy at 0K	-556.659540
Energy at 298.15K
HF Energy	-556.659540
Nuclear repulsion energy	223.579317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2987	42.46
2	A'	3078	2938	44.57
3	A'	3055	2915	50.16
4	A'	3052	2912	11.57
5	A'	3042	2903	12.57
6	A'	2668	2546	15.29
7	A'	1529	1459	9.35
8	A'	1516	1447	2.36
9	A'	1505	1437	0.95
10	A'	1502	1433	1.55
11	A'	1430	1365	4.38
12	A'	1417	1352	5.71
13	A'	1356	1295	14.55
14	A'	1275	1216	24.79
15	A'	1151	1099	2.85
16	A'	1092	1042	0.49
17	A'	1057	1009	0.33
18	A'	942	899	3.27
19	A'	864	824	1.43
20	A'	762	727	3.65
21	A'	394	376	0.78
22	A'	324	309	0.84
23	A'	154	147	1.51
24	A"	3135	2992	47.76
25	A"	3125	2982	42.17
26	A"	3094	2953	14.89
27	A"	3069	2929	3.09
28	A"	1521	1452	10.06
29	A"	1355	1293	0.22
30	A"	1329	1268	1.23
31	A"	1243	1187	1.31
32	A"	1097	1047	2.98
33	A"	940	897	3.39
34	A"	800	764	0.31
35	A"	745	711	5.58
36	A"	251	240	0.02
37	A"	184	175	20.66
38	A"	113	108	1.15
39	A"	96	92	5.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.378	-1.848	0.000
C2	-0.234	-0.984	0.000
C3	0.000	0.518	0.000
C4	-1.304	1.310	0.000
C5	-1.076	2.816	0.000
H6	0.887	-3.104	0.000
H7	-0.799	-1.279	0.886
H8	-0.799	-1.279	-0.886
H9	0.596	0.792	-0.877
H10	0.596	0.792	0.877
H11	-1.900	1.029	0.876
H12	-1.900	1.029	-0.876
H13	-2.022	3.361	0.000
H14	-0.513	3.132	0.881
H15	-0.513	3.132	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8285	2.7377	4.1428	5.2696	1.3487	2.4180	2.4180	2.8895	2.8895	4.4484	4.4484	6.2204	5.3991	5.3991
C2	1.8285		1.5204	2.5316	3.8922	2.3974	1.0914	1.0914	2.1482	2.1482	2.7564	2.7564	4.6992	4.2192	4.2192
C3	2.7377	1.5204		1.5254	2.5372	3.7286	2.1573	2.1573	1.0954	1.0954	2.1535	2.1535	3.4890	2.8061	2.8061
C4	4.1428	2.5316	1.5254		1.5224	4.9275	2.7831	2.7831	2.1556	2.1556	1.0959	1.0959	2.1733	2.1731	2.1731
C5	5.2696	3.8922	2.5372	1.5224		6.2363	4.1989	4.1989	2.7677	2.7677	2.1529	2.1529	1.0921	1.0932	1.0932
H6	1.3487	2.3974	3.7286	4.9275	6.2363		2.6371	2.6371	4.0040	4.0040	5.0611	5.0611	7.0892	6.4515	6.4515
H7	2.4180	1.0914	2.1573	2.7831	4.1989	2.6371		1.7720	3.0572	2.4977	2.5580	3.1058	4.8803	4.4210	4.7612
H8	2.4180	1.0914	2.1573	2.7831	4.1989	2.6371	1.7720		2.4977	3.0572	3.1058	2.5580	4.8803	4.7612	4.4210
H9	2.8895	2.1482	1.0954	2.1556	2.7677	4.0040	3.0572	2.4977		1.7540	3.0591	2.5073	3.7716	3.1301	2.5894
H10	2.8895	2.1482	1.0954	2.1556	2.7677	4.0040	2.4977	3.0572	1.7540		2.5073	3.0591	3.7716	2.5894	3.1301
H11	4.4484	2.7564	2.1535	1.0959	2.1529	5.0611	2.5580	3.1058	3.0591	2.5073		1.7511	2.4937	2.5192	3.0714
H12	4.4484	2.7564	2.1535	1.0959	2.1529	5.0611	3.1058	2.5580	2.5073	3.0591	1.7511		2.4937	3.0714	2.5192
H13	6.2204	4.6992	3.4890	2.1733	1.0921	7.0892	4.8803	4.8803	3.7716	3.7716	2.4937	2.4937		1.7631	1.7631
H14	5.3991	4.2192	2.8061	2.1731	1.0932	6.4515	4.4210	4.7612	3.1301	2.5894	2.5192	3.0714	1.7631		1.7630
H15	5.3991	4.2192	2.8061	2.1731	1.0932	6.4515	4.7612	4.4210	2.5894	3.1301	3.0714	2.5192	1.7631	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.322	S1	C2	H7	109.190
S1	C2	H8	109.190	C2	S1	H6	96.811
C2	C3	C4	112.440	C2	C3	H9	109.342
C2	C3	H10	109.342	C3	C2	H7	110.289
C3	C2	H8	110.289	C3	C4	C5	112.702
C3	C4	H11	109.387	C3	C4	H12	109.387
C4	C3	H9	109.578	C4	C3	H10	109.578
C4	C5	H13	111.386	C4	C5	H14	111.311
C4	C5	H15	111.311	C5	C4	H11	109.544
C5	C4	H12	109.544	H7	C2	H8	108.537
H9	C3	H10	106.377	H11	C4	H12	106.059
H13	C5	H14	107.573	H13	C5	H15	107.573
H14	C5	H15	107.485

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

using model chemistry: mPW1PW91/6-311G*

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	-0.114
2	C	-0.588
3	C	-0.454
4	C	-0.433
5	C	-0.653
6	H	0.154
7	H	0.254
8	H	0.254
9	H	0.237
10	H	0.237
11	H	0.218
12	H	0.218
13	H	0.226
14	H	0.222
15	H	0.222

	x	y	z	Total
	-1.886	0.204	0.000	1.897
CHELPG
AIM
ESP

	x	y	z
x	9.552	-1.493	0.000
y	-1.493	11.083	0.000
z	0.000	0.000	7.328

<r²>	261.735
(<r²>)^1/2	16.178

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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