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	hartrees
Energy at 0K	-554.900920
Energy at 298.15K
HF Energy	-554.900920
Nuclear repulsion energy	223.883182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3215	2926	62.96
2	A'	3196	2909	37.51
3	A'	3158	2874	46.50
4	A'	3152	2869	14.05
5	A'	3144	2861	26.60
6	A'	2852	2595	7.27
7	A'	1630	1484	5.15
8	A'	1618	1472	1.46
9	A'	1612	1467	2.58
10	A'	1608	1463	0.46
11	A'	1540	1402	2.07
12	A'	1530	1392	3.86
13	A'	1460	1329	7.40
14	A'	1369	1246	25.21
15	A'	1221	1111	1.53	9.47	0.14	0.25
16	A'	1131	1029	0.48
17	A'	1096	997	0.14
18	A'	996	906	1.13
19	A'	915	833	1.56
20	A'	797	725	5.57
21	A'	416	378	0.76
22	A'	342	312	1.00
23	A'	163	149	1.36
24	A"	3245	2953	40.92
25	A"	3212	2923	81.94
26	A"	3188	2902	8.83
27	A"	3162	2877	3.85
28	A"	1615	1469	6.23
29	A"	1441	1312	0.15
30	A"	1415	1288	0.82
31	A"	1335	1215	0.31
32	A"	1167	1062	0.96
33	A"	998	908	0.88
34	A"	851	774	0.01
35	A"	788	718	2.36
36	A"	261	238	0.03
37	A"	199	181	15.35
38	A"	117	106	1.67
39	A"	99	90	3.75

Atom	x (Å)	y (Å)	z (Å)
S1	1.386	-1.846	0.000
C2	-0.223	-0.984	0.000
C3	0.000	0.523	0.000
C4	-1.312	1.305	0.000
C5	-1.098	2.815	0.000
H6	0.929	-3.094	0.000
H7	-0.779	-1.283	0.877
H8	-0.779	-1.283	-0.877
H9	0.587	0.799	-0.870
H10	0.587	0.799	0.870
H11	-1.899	1.023	0.870
H12	-1.899	1.023	-0.870
H13	-2.044	3.343	0.000
H14	-0.542	3.131	0.876
H15	-0.542	3.131	-0.876

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8251	2.7448	4.1479	5.2812	1.3290	2.4031	2.4031	2.8968	2.8968	4.4473	4.4473	6.2198	5.4089	5.4089
C2	1.8251		1.5237	2.5348	3.8983	2.4043	1.0807	1.0807	2.1431	2.1431	2.7559	2.7559	4.6944	4.2196	4.2196
C3	2.7448	1.5237		1.5269	2.5408	3.7350	2.1535	2.1535	1.0856	1.0856	2.1473	2.1473	3.4824	2.8040	2.8040
C4	4.1479	2.5348	1.5269		1.5247	4.9372	2.7835	2.7835	2.1491	2.1491	1.0863	1.0863	2.1653	2.1667	2.1667
C5	5.2812	3.8983	2.5408	1.5247		6.2470	4.2021	4.2021	2.7676	2.7676	2.1461	2.1461	1.0834	1.0846	1.0846
H6	1.3290	2.4043	3.7350	4.9372	6.2470		2.6404	2.6404	4.0040	4.0040	5.0705	5.0705	7.0905	6.4567	6.4567
H7	2.4031	1.0807	2.1535	2.7835	4.2021	2.6404		1.7541	3.0420	2.4899	2.5633	3.1018	4.8746	4.4202	4.7550
H8	2.4031	1.0807	2.1535	2.7835	4.2021	2.6404	1.7541		2.4899	3.0420	3.1018	2.5633	4.8746	4.7550	4.4202
H9	2.8968	2.1431	1.0856	2.1491	2.7676	4.0040	3.0420	2.4899		1.7410	3.0425	2.4958	3.7617	3.1247	2.5911
H10	2.8968	2.1431	1.0856	2.1491	2.7676	4.0040	2.4899	3.0420	1.7410		2.4958	3.0425	3.7617	2.5911	3.1247
H11	4.4473	2.7559	2.1473	1.0863	2.1461	5.0705	2.5633	3.1018	3.0425	2.4958		1.7391	2.4811	2.5066	3.0544
H12	4.4473	2.7559	2.1473	1.0863	2.1461	5.0705	3.1018	2.5633	2.4958	3.0425	1.7391		2.4811	3.0544	2.5066
H13	6.2198	4.6944	3.4824	2.1653	1.0834	7.0905	4.8746	4.8746	3.7617	3.7617	2.4811	2.4811		1.7515	1.7515
H14	5.4089	4.2196	2.8040	2.1667	1.0846	6.4567	4.4202	4.7550	3.1247	2.5911	2.5066	3.0544	1.7515		1.7517
H15	5.4089	4.2196	2.8040	2.1667	1.0846	6.4567	4.7550	4.4202	2.5911	3.1247	3.0544	2.5066	1.7515	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.770	S1	C2	H7	108.874
S1	C2	H8	108.874	C2	S1	H6	98.098
C2	C3	C4	112.387	C2	C3	H9	109.289
C2	C3	H10	109.289	C3	C2	H7	110.394
C3	C2	H8	110.394	C3	C4	C5	112.738
C3	C4	H11	109.361	C3	C4	H12	109.361
C4	C3	H9	109.542	C4	C3	H10	109.542
C4	C5	H13	111.112	C4	C5	H14	111.152
C4	C5	H15	111.152	C5	C4	H11	109.410
C5	C4	H12	109.410	H7	C2	H8	108.494
H9	C3	H10	106.623	H11	C4	H12	106.358
H13	C5	H14	107.779	H13	C5	H15	107.779
H14	C5	H15	107.703

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

using model chemistry: HF/cc-pVTZ

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	-0.202
2	C	-0.145
3	C	-0.185
4	C	-0.173
5	C	-0.299
6	H	0.091
7	H	0.111
8	H	0.111
9	H	0.108
10	H	0.108
11	H	0.093
12	H	0.093
13	H	0.105
14	H	0.092
15	H	0.092

	x	y	z	Total
	-1.824	0.283	0.000	1.846
CHELPG
AIM
ESP

	x	y	z
x	9.758	-1.502	0.000
y	-1.502	11.275	0.000
z	0.000	0.000	7.795

<r²>	262.265
(<r²>)^1/2	16.195

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

using model chemistry: HF/cc-pVTZ

States and conformations

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