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	hartrees
Energy at 0K	-556.397315
Energy at 298.15K
HF Energy	-556.121774
Nuclear repulsion energy	223.034422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2985	37.42
2	A'	3082	2941	36.28
3	A'	3055	2915	46.13
4	A'	3051	2912	13.69
5	A'	3043	2904	8.09
6	A'	2710	2586	9.68
7	A'	1530	1460	6.47
8	A'	1516	1447	1.81
9	A'	1508	1439	1.09
10	A'	1505	1436	0.88
11	A'	1434	1368	2.44
12	A'	1419	1354	4.54
13	A'	1362	1300	10.58
14	A'	1279	1220	24.41
15	A'	1149	1096	1.52
16	A'	1083	1033	0.48
17	A'	1044	997	0.10
18	A'	937	895	1.72
19	A'	857	818	1.43
20	A'	750	716	3.44
21	A'	395	377	0.83
22	A'	323	309	0.92
23	A'	154	147	1.38
24	A"	3138	2995	33.93
25	A"	3124	2981	42.69
26	A"	3095	2953	14.90
27	A"	3072	2931	2.32
28	A"	1517	1448	7.79
29	A"	1348	1287	0.34
30	A"	1325	1264	0.99
31	A"	1248	1191	0.49
32	A"	1091	1041	1.49
33	A"	943	900	1.41
34	A"	810	772	0.03
35	A"	757	723	2.66
36	A"	247	236	0.02
37	A"	175	167	16.26
38	A"	111	106	0.78
39	A"	91	86	4.53

Atom	x (Å)	y (Å)	z (Å)
S1	1.375	-1.864	0.000
C2	-0.243	-0.981	0.000
C3	0.000	0.522	0.000
C4	-1.302	1.322	0.000
C5	-1.065	2.830	0.000
H6	0.876	-3.113	0.000
H7	-0.806	-1.271	0.886
H8	-0.806	-1.271	-0.886
H9	0.592	0.793	-0.878
H10	0.592	0.793	0.878
H11	-1.895	1.046	0.876
H12	-1.895	1.046	-0.876
H13	-2.007	3.378	0.000
H14	-0.499	3.137	0.881
H15	-0.499	3.137	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8433	2.7536	4.1611	5.2900	1.3452	2.4278	2.4278	2.9052	2.9052	4.4639	4.4639	6.2386	5.4130	5.4130
C2	1.8433		1.5227	2.5349	3.8987	2.4076	1.0889	1.0889	2.1484	2.1484	2.7576	2.7576	4.7031	4.2195	4.2195
C3	2.7536	1.5227		1.5279	2.5418	3.7389	2.1563	2.1563	1.0930	1.0930	2.1522	2.1522	3.4911	2.8046	2.8046
C4	4.1611	2.5349	1.5279		1.5263	4.9408	2.7848	2.7848	2.1535	2.1535	1.0933	1.0933	2.1740	2.1713	2.1713
C5	5.2900	3.8987	2.5418	1.5263		6.2517	4.2036	4.2036	2.7688	2.7688	2.1537	2.1537	1.0902	1.0911	1.0911
H6	1.3452	2.4076	3.7389	4.9408	6.2517		2.6469	2.6469	4.0132	4.0132	5.0735	5.0735	7.1028	6.4601	6.4601
H7	2.4278	1.0889	2.1563	2.7848	4.2036	2.6469		1.7714	3.0539	2.4933	2.5601	3.1076	4.8833	4.4191	4.7592
H8	2.4278	1.0889	2.1563	2.7848	4.2036	2.6469	1.7714		2.4933	3.0539	3.1076	2.5601	4.8833	4.7592	4.4191
H9	2.9052	2.1484	1.0930	2.1535	2.7688	4.0132	3.0539	2.4933		1.7553	3.0537	2.5000	3.7699	3.1277	2.5862
H10	2.9052	2.1484	1.0930	2.1535	2.7688	4.0132	2.4933	3.0539	1.7553		2.5000	3.0537	3.7699	2.5862	3.1277
H11	4.4639	2.7576	2.1522	1.0933	2.1537	5.0735	2.5601	3.1076	3.0537	2.5000		1.7519	2.4942	2.5139	3.0672
H12	4.4639	2.7576	2.1522	1.0933	2.1537	5.0735	3.1076	2.5601	2.5000	3.0537	1.7519		2.4942	3.0672	2.5139
H13	6.2386	4.7031	3.4911	2.1740	1.0902	7.1028	4.8833	4.8833	3.7699	3.7699	2.4942	2.4942		1.7626	1.7626
H14	5.4130	4.2195	2.8046	2.1713	1.0911	6.4601	4.4191	4.7592	3.1277	2.5862	2.5139	3.0672	1.7626		1.7624
H15	5.4130	4.2195	2.8046	2.1713	1.0911	6.4601	4.7592	4.4191	2.5862	3.1277	3.0672	2.5139	1.7626	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.417	S1	C2	H7	109.060
S1	C2	H8	109.060	C2	S1	H6	96.820
C2	C3	C4	112.398	C2	C3	H9	109.344
C2	C3	H10	109.344	C3	C2	H7	110.210
C3	C2	H8	110.210	C3	C4	C5	112.658
C3	C4	H11	109.259	C3	C4	H12	109.259
C4	C3	H9	109.384	C4	C3	H10	109.384
C4	C5	H13	111.294	C4	C5	H14	111.016
C4	C5	H15	111.016	C5	C4	H11	109.494
C5	C4	H12	109.494	H7	C2	H8	108.856
H9	C3	H10	106.830	H11	C4	H12	106.487
H13	C5	H14	107.811	H13	C5	H15	107.811
H14	C5	H15	107.733

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

using model chemistry: B2PLYP=FULL/TZVP

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

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

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