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	hartrees
Energy at 0K	-555.687498
Energy at 298.15K
HF Energy	-554.872255
Nuclear repulsion energy	223.050081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2997	36.85
2	A'	3088	2949	34.79
3	A'	3059	2922	44.04
4	A'	3056	2919	12.64
5	A'	3052	2914	8.43
6	A'	2767	2643	11.55
7	A'	1537	1468	4.10
8	A'	1526	1457	1.59
9	A'	1518	1450	2.21
10	A'	1516	1448	0.04
11	A'	1448	1383	3.43
12	A'	1440	1375	5.16
13	A'	1379	1317	15.46
14	A'	1296	1237	21.49
15	A'	1162	1110	1.35
16	A'	1107	1058	0.30
17	A'	1067	1019	0.04
18	A'	956	913	2.88
19	A'	884	844	1.30
20	A'	787	751	1.78
21	A'	395	378	0.64
22	A'	330	315	0.50
23	A'	154	147	1.09
24	A"	3146	3004	38.82
25	A"	3133	2993	40.73
26	A"	3105	2966	13.97
27	A"	3085	2946	1.44
28	A"	1524	1456	6.52
29	A"	1354	1293	0.11
30	A"	1336	1276	1.66
31	A"	1261	1204	0.72
32	A"	1115	1065	3.24
33	A"	950	907	1.88
34	A"	816	779	0.30
35	A"	758	724	2.30
36	A"	249	238	0.03
37	A"	159	152	14.47
38	A"	108	103	0.70
39	A"	91	87	6.04

Atom	x (Å)	y (Å)	z (Å)
S1	1.389	-1.846	0.000
C2	-0.226	-0.992	0.000
C3	0.000	0.520	0.000
C4	-1.316	1.305	0.000
C5	-1.093	2.821	0.000
H6	0.899	-3.091	0.000
H7	-0.793	-1.280	0.890
H8	-0.793	-1.280	-0.890
H9	0.591	0.801	-0.882
H10	0.591	0.801	0.882
H11	-1.907	1.020	0.881
H12	-1.907	1.020	-0.881
H13	-2.045	3.362	0.000
H14	-0.526	3.130	0.886
H15	-0.526	3.130	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8268	2.7441	4.1533	5.2858	1.3377	2.4239	2.4239	2.9025	2.9025	4.4558	4.4558	6.2385	5.4056	5.4056
C2	1.8268		1.5292	2.5431	3.9102	2.3812	1.0941	1.0941	2.1589	2.1589	2.7660	2.7660	4.7190	4.2274	4.2274
C3	2.7441	1.5292		1.5325	2.5467	3.7215	2.1594	2.1594	1.0983	1.0983	2.1591	2.1591	3.5011	2.8062	2.8062
C4	4.1533	2.5431	1.5325		1.5318	4.9228	2.7839	2.7839	2.1606	2.1606	1.0984	1.0984	2.1821	2.1771	2.1771
C5	5.2858	3.9102	2.5467	1.5318		6.2382	4.2070	4.2070	2.7732	2.7732	2.1636	2.1636	1.0954	1.0964	1.0964
H6	1.3377	2.3812	3.7215	4.9228	6.2382		2.6335	2.6335	4.0027	4.0027	5.0546	5.0546	7.0929	6.4437	6.4437
H7	2.4239	1.0941	2.1594	2.7839	4.2070	2.6335		1.7799	3.0640	2.4994	2.5556	3.1092	4.8898	4.4186	4.7622
H8	2.4239	1.0941	2.1594	2.7839	4.2070	2.6335	1.7799		2.4994	3.0640	3.1092	2.5556	4.8898	4.7622	4.4186
H9	2.9025	2.1589	1.0983	2.1606	2.7732	4.0027	3.0640	2.4994		1.7647	3.0650	2.5069	3.7793	3.1307	2.5832
H10	2.9025	2.1589	1.0983	2.1606	2.7732	4.0027	2.4994	3.0640	1.7647		2.5069	3.0650	3.7793	2.5832	3.1307
H11	4.4558	2.7660	2.1591	1.0984	2.1636	5.0546	2.5556	3.1092	3.0650	2.5069		1.7622	2.5061	2.5216	3.0793
H12	4.4558	2.7660	2.1591	1.0984	2.1636	5.0546	3.1092	2.5556	2.5069	3.0650	1.7622		2.5061	3.0793	2.5216
H13	6.2385	4.7190	3.5011	2.1821	1.0954	7.0929	4.8898	4.8898	3.7793	3.7793	2.5061	2.5061		1.7735	1.7735
H14	5.4056	4.2274	2.8062	2.1771	1.0964	6.4437	4.4186	4.7622	3.1307	2.5832	2.5216	3.0793	1.7735		1.7727
H15	5.4056	4.2274	2.8062	2.1771	1.0964	6.4437	4.7622	4.4186	2.5832	3.1307	3.0793	2.5216	1.7735	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.381	S1	C2	H7	109.602
S1	C2	H8	109.602	C2	S1	H6	96.387
C2	C3	C4	112.323	C2	C3	H9	109.408
C2	C3	H10	109.408	C3	C2	H7	109.691
C3	C2	H8	109.691	C3	C4	C5	112.426
C3	C4	H11	109.194	C3	C4	H12	109.194
C4	C3	H9	109.320	C4	C3	H10	109.320
C4	C5	H13	111.235	C4	C5	H14	110.774
C4	C5	H15	110.774	C5	C4	H11	109.593
C5	C4	H12	109.593	H7	C2	H8	108.859
H9	C3	H10	106.914	H11	C4	H12	106.673
H13	C5	H14	108.024	H13	C5	H15	108.024
H14	C5	H15	107.879

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

using model chemistry: CCD/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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: CCD/6-311G**

States and conformations

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