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	hartrees
Energy at 0K	-556.601826
Energy at 298.15K
HF Energy	-556.601826
Nuclear repulsion energy	223.622705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3013	33.90
2	A'	3086	2956	35.26
3	A'	3063	2934	40.70
4	A'	3059	2930	19.53
5	A'	3055	2926	8.41
6	A'	2719	2604	4.25
7	A'	1485	1423	6.70
8	A'	1472	1410	0.80
9	A'	1466	1404	1.53
10	A'	1461	1400	1.62
11	A'	1396	1337	4.14
12	A'	1384	1326	3.10
13	A'	1316	1261	6.16
14	A'	1229	1177	18.99
15	A'	1138	1091	1.23
16	A'	1094	1048	0.28
17	A'	1057	1012	0.18
18	A'	928	889	1.90
19	A'	856	820	1.18
20	A'	758	726	4.14
21	A'	385	369	0.61
22	A'	319	306	0.84
23	A'	150	144	1.21
24	A"	3150	3017	26.87
25	A"	3139	3007	39.54
26	A"	3111	2980	14.97
27	A"	3088	2958	1.25
28	A"	1473	1411	7.59
29	A"	1317	1262	0.34
30	A"	1290	1236	0.64
31	A"	1215	1163	0.48
32	A"	1062	1017	0.93
33	A"	915	877	1.45
34	A"	781	748	0.00
35	A"	729	698	3.48
36	A"	241	231	0.00
37	A"	155	148	9.14
38	A"	101	97	0.37
39	A"	81	78	7.22

Atom	x (Å)	y (Å)	z (Å)
S1	1.377	-1.845	0.000
C2	-0.236	-0.982	0.000
C3	0.000	0.518	0.000
C4	-1.302	1.309	0.000
C5	-1.075	2.812	0.000
H6	0.892	-3.106	0.000
H7	-0.801	-1.278	0.890
H8	-0.801	-1.278	-0.890
H9	0.597	0.792	-0.880
H10	0.597	0.792	0.880
H11	-1.897	1.026	0.879
H12	-1.897	1.026	-0.879
H13	-2.025	3.358	0.000
H14	-0.509	3.126	0.885
H15	-0.509	3.126	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8293	2.7353	4.1380	5.2639	1.3507	2.4202	2.4202	2.8878	2.8878	4.4427	4.4427	6.2167	5.3904	5.3904
C2	1.8293		1.5188	2.5267	3.8865	2.4043	1.0946	1.0946	2.1485	2.1485	2.7506	2.7506	4.6944	4.2115	4.2115
C3	2.7353	1.5188		1.5230	2.5339	3.7320	2.1581	2.1581	1.0982	1.0982	2.1516	2.1516	3.4879	2.8008	2.8008
C4	4.1380	2.5267	1.5230		1.5207	4.9294	2.7806	2.7806	2.1554	2.1554	1.0985	1.0985	2.1731	2.1713	2.1713
C5	5.2639	3.8865	2.5339	1.5207		6.2366	4.1947	4.1947	2.7664	2.7664	2.1536	2.1536	1.0953	1.0966	1.0966
H6	1.3507	2.4043	3.7320	4.9294	6.2366		2.6455	2.6455	4.0068	4.0068	5.0619	5.0619	7.0913	6.4485	6.4485
H7	2.4202	1.0946	2.1581	2.7806	4.1947	2.6455		1.7798	3.0610	2.4971	2.5514	3.1045	4.8762	4.4133	4.7569
H8	2.4202	1.0946	2.1581	2.7806	4.1947	2.6455	1.7798		2.4971	3.0610	3.1045	2.5514	4.8762	4.7569	4.4133
H9	2.8878	2.1485	1.0982	2.1554	2.7664	4.0068	3.0610	2.4971		1.7608	3.0607	2.5046	3.7726	3.1286	2.5828
H10	2.8878	2.1485	1.0982	2.1554	2.7664	4.0068	2.4971	3.0610	1.7608		2.5046	3.0607	3.7726	2.5828	3.1286
H11	4.4427	2.7506	2.1516	1.0985	2.1536	5.0619	2.5514	3.1045	3.0607	2.5046		1.7578	2.4949	2.5170	3.0736
H12	4.4427	2.7506	2.1516	1.0985	2.1536	5.0619	3.1045	2.5514	2.5046	3.0607	1.7578		2.4949	3.0736	2.5170
H13	6.2167	4.6944	3.4879	2.1731	1.0953	7.0913	4.8762	4.8762	3.7726	3.7726	2.4949	2.4949		1.7708	1.7708
H14	5.3904	4.2115	2.8008	2.1713	1.0966	6.4485	4.4133	4.7569	3.1286	2.5828	2.5170	3.0736	1.7708		1.7704
H15	5.3904	4.2115	2.8008	2.1713	1.0966	6.4485	4.7569	4.4133	2.5828	3.1286	3.0736	2.5170	1.7708	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.214	S1	C2	H7	109.131
S1	C2	H8	109.131	C2	S1	H6	97.089
C2	C3	C4	112.338	C2	C3	H9	109.314
C2	C3	H10	109.314	C3	C2	H7	110.283
C3	C2	H8	110.283	C3	C4	C5	112.714
C3	C4	H11	109.252	C3	C4	H12	109.252
C4	C3	H9	109.563	C4	C3	H10	109.563
C4	C5	H13	111.299	C4	C5	H14	111.081
C4	C5	H15	111.081	C5	C4	H11	109.568
C5	C4	H12	109.568	H7	C2	H8	108.775
H9	C3	H10	106.580	H11	C4	H12	106.281
H13	C5	H14	107.779	H13	C5	H15	107.779
H14	C5	H15	107.655

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.228
2	C	0.423
3	C	0.676
4	C	0.697
5	C	0.634
6	H	0.058
7	H	-0.322
8	H	-0.322
9	H	-0.390
10	H	-0.390
11	H	-0.368
12	H	-0.368
13	H	-0.187
14	H	-0.184
15	H	-0.184

	x	y	z	Total
	-1.741	0.354	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	10.979	-1.640	0.000
y	-1.640	12.788	0.000
z	0.000	0.000	9.323

<r²>	261.306
(<r²>)^1/2	16.165

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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