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	hartrees
Energy at 0K	-556.742122
Energy at 298.15K
HF Energy	-556.742122
Nuclear repulsion energy	222.754754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	2986	37.52
2	A'	3049	2950	32.17
3	A'	3023	2925	41.30
4	A'	3016	2918	20.46
5	A'	3006	2909	7.19
6	A'	2671	2585	4.40
7	A'	1513	1464	6.95
8	A'	1500	1451	1.52
9	A'	1490	1441	0.91
10	A'	1488	1439	1.54
11	A'	1416	1370	1.63
12	A'	1393	1348	3.53
13	A'	1341	1297	5.50
14	A'	1257	1216	21.98
15	A'	1132	1096	1.54
16	A'	1061	1027	0.68
17	A'	1027	993	0.18
18	A'	924	894	1.55
19	A'	844	816	0.55
20	A'	731	707	4.81
21	A'	389	377	0.69
22	A'	317	307	0.80
23	A'	152	147	1.18
24	A"	3097	2996	24.43
25	A"	3081	2981	43.95
26	A"	3050	2951	15.62
27	A"	3026	2928	1.90
28	A"	1500	1452	7.12
29	A"	1335	1292	0.29
30	A"	1309	1267	0.60
31	A"	1233	1193	0.41
32	A"	1077	1042	0.94
33	A"	929	898	1.45
34	A"	795	769	0.03
35	A"	739	715	3.54
36	A"	243	235	0.02
37	A"	181	175	11.07
38	A"	110	106	1.39
39	A"	91	88	2.54

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.865	0.000
C2	-0.237	-0.983	0.000
C3	0.000	0.523	0.000
C4	-1.306	1.322	0.000
C5	-1.079	2.833	0.000
H6	0.892	-3.118	0.000
H7	-0.798	-1.281	0.885
H8	-0.798	-1.281	-0.885
H9	0.595	0.797	-0.876
H10	0.595	0.797	0.876
H11	-1.900	1.042	0.875
H12	-1.900	1.042	-0.875
H13	-2.025	3.375	0.000
H14	-0.515	3.147	0.881
H15	-0.515	3.147	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8425	2.7584	4.1680	5.3022	1.3451	2.4232	2.4232	2.9100	2.9100	4.4699	4.4699	6.2494	5.4301	5.4301
C2	1.8425		1.5249	2.5408	3.9075	2.4147	1.0891	1.0891	2.1509	2.1509	2.7629	2.7629	4.7109	4.2319	4.2319
C3	2.7584	1.5249		1.5306	2.5488	3.7486	2.1621	2.1621	1.0935	1.0935	2.1551	2.1551	3.4976	2.8150	2.8150
C4	4.1680	2.5408	1.5306		1.5278	4.9537	2.7955	2.7955	2.1575	2.1575	1.0938	1.0938	2.1757	2.1751	2.1751
C5	5.3022	3.9075	2.5488	1.5278		6.2681	4.2170	4.2170	2.7770	2.7770	2.1553	2.1553	1.0906	1.0917	1.0917
H6	1.3451	2.4147	3.7486	4.9537	6.2681		2.6481	2.6481	4.0221	4.0221	5.0859	5.0859	7.1180	6.4807	6.4807
H7	2.4232	1.0891	2.1621	2.7955	4.2170	2.6481		1.7690	3.0588	2.5013	2.5714	3.1156	4.8957	4.4367	4.7751
H8	2.4232	1.0891	2.1621	2.7955	4.2170	2.6481	1.7690		2.5013	3.0588	3.1156	2.5714	4.8957	4.7751	4.4367
H9	2.9100	2.1509	1.0935	2.1575	2.7770	4.0221	3.0588	2.5013		1.7522	3.0576	2.5066	3.7785	3.1372	2.5990
H10	2.9100	2.1509	1.0935	2.1575	2.7770	4.0221	2.5013	3.0588	1.7522		2.5066	3.0576	3.7785	2.5990	3.1372
H11	4.4699	2.7629	2.1551	1.0938	2.1553	5.0859	2.5714	3.1156	3.0576	2.5066		1.7495	2.4948	2.5191	3.0706
H12	4.4699	2.7629	2.1551	1.0938	2.1553	5.0859	3.1156	2.5714	2.5066	3.0576	1.7495		2.4948	3.0706	2.5191
H13	6.2494	4.7109	3.4976	2.1757	1.0906	7.1180	4.8957	4.8957	3.7785	3.7785	2.4948	2.4948		1.7623	1.7623
H14	5.4301	4.2319	2.8150	2.1751	1.0917	6.4807	4.4367	4.7751	3.1372	2.5990	2.5191	3.0706	1.7623		1.7618
H15	5.4301	4.2319	2.8150	2.1751	1.0917	6.4807	4.7751	4.4367	2.5990	3.1372	3.0706	2.5191	1.7623	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.643	S1	C2	H7	108.764
S1	C2	H8	108.764	C2	S1	H6	97.265
C2	C3	C4	112.511	C2	C3	H9	109.358
C2	C3	H10	109.358	C3	C2	H7	110.502
C3	C2	H8	110.502	C3	C4	C5	112.892
C3	C4	H11	109.275	C3	C4	H12	109.275
C4	C3	H9	109.475	C4	C3	H10	109.475
C4	C5	H13	111.290	C4	C5	H14	111.177
C4	C5	H15	111.177	C5	C4	H11	109.484
C5	C4	H12	109.484	H7	C2	H8	108.621
H9	C3	H10	106.482	H11	C4	H12	106.210
H13	C5	H14	107.712	H13	C5	H15	107.712
H14	C5	H15	107.593

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

using model chemistry: B3LYPultrafine/aug-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	-0.258
2	C	-0.398
3	C	-0.092
4	C	-0.152
5	C	-0.766
6	H	0.027
7	H	0.184
8	H	0.184
9	H	0.209
10	H	0.209
11	H	0.157
12	H	0.157
13	H	0.164
14	H	0.188
15	H	0.188

	x	y	z	Total
	-1.722	0.396	0.000	1.767
CHELPG
AIM
ESP

	x	y	z
x	11.139	-1.681	0.000
y	-1.681	13.005	0.000
z	0.000	0.000	9.526

<r²>	264.451
(<r²>)^1/2	16.262

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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