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	hartrees
Energy at 0K	-556.490423
Energy at 298.15K
HF Energy	-556.130723
Nuclear repulsion energy	223.743095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3121	34.25
2	A'	3069	3069	31.32
3	A'	3048	3048	35.47
4	A'	3039	3039	25.24
5	A'	3031	3031	3.28
6	A'	2716	2716	3.29
7	A'	1527	1527	7.31
8	A'	1514	1514	1.74
9	A'	1504	1504	0.64
10	A'	1501	1501	2.05
11	A'	1426	1426	1.95
12	A'	1403	1403	3.06
13	A'	1347	1347	5.93
14	A'	1263	1263	20.52
15	A'	1144	1144	1.55
16	A'	1080	1080	0.46
17	A'	1043	1043	0.12
18	A'	935	935	1.88
19	A'	857	857	0.63
20	A'	755	755	3.63
21	A'	394	394	0.65
22	A'	323	323	0.65
23	A'	154	154	1.15
24	A"	3123	3123	29.34
25	A"	3115	3115	32.12
26	A"	3081	3081	15.68
27	A"	3059	3059	1.18
28	A"	1517	1517	7.51
29	A"	1344	1344	0.32
30	A"	1317	1317	0.66
31	A"	1240	1240	0.42
32	A"	1085	1085	1.08
33	A"	935	935	1.35
34	A"	799	799	0.03
35	A"	746	746	3.09
36	A"	250	250	0.03
37	A"	190	190	11.92
38	A"	114	114	0.90
39	A"	95	95	3.01

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.844	0.000
C2	-0.232	-0.986	0.000
C3	0.000	0.519	0.000
C4	-1.309	1.306	0.000
C5	-1.083	2.814	0.000
H6	0.909	-3.096	0.000
H7	-0.793	-1.282	0.884
H8	-0.793	-1.282	-0.884
H9	0.592	0.794	-0.876
H10	0.592	0.794	0.876
H11	-1.899	1.024	0.875
H12	-1.899	1.024	-0.875
H13	-2.026	3.357	0.000
H14	-0.520	3.125	0.880
H15	-0.520	3.125	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8263	2.7364	4.1414	5.2690	1.3381	2.4129	2.4129	2.8890	2.8890	4.4434	4.4434	6.2174	5.3924	5.3924
C2	1.8263		1.5230	2.5324	3.8945	2.3984	1.0882	1.0882	2.1483	2.1483	2.7540	2.7540	4.6995	4.2147	4.2147
C3	2.7364	1.5230		1.5269	2.5377	3.7274	2.1575	2.1575	1.0924	1.0924	2.1509	2.1509	3.4873	2.7997	2.7997
C4	4.1414	2.5324	1.5269		1.5252	4.9288	2.7831	2.7831	2.1542	2.1542	1.0924	1.0924	2.1733	2.1697	2.1697
C5	5.2690	3.8945	2.5377	1.5252		6.2367	4.2007	4.2007	2.7663	2.7663	2.1535	2.1535	1.0887	1.0899	1.0899
H6	1.3381	2.3984	3.7274	4.9288	6.2367		2.6398	2.6398	3.9998	3.9998	5.0619	5.0619	7.0894	6.4437	6.4437
H7	2.4129	1.0882	2.1575	2.7831	4.2007	2.6398		1.7682	3.0539	2.4957	2.5575	3.1038	4.8813	4.4162	4.7555
H8	2.4129	1.0882	2.1575	2.7831	4.2007	2.6398	1.7682		2.4957	3.0539	3.1038	2.5575	4.8813	4.7555	4.4162
H9	2.8890	2.1483	1.0924	2.1542	2.7663	3.9998	3.0539	2.4957		1.7522	3.0533	2.5015	3.7672	3.1233	2.5830
H10	2.8890	2.1483	1.0924	2.1542	2.7663	3.9998	2.4957	3.0539	1.7522		2.5015	3.0533	3.7672	2.5830	3.1233
H11	4.4434	2.7540	2.1509	1.0924	2.1535	5.0619	2.5575	3.1038	3.0533	2.5015		1.7491	2.4953	2.5142	3.0657
H12	4.4434	2.7540	2.1509	1.0924	2.1535	5.0619	3.1038	2.5575	2.5015	3.0533	1.7491		2.4953	3.0657	2.5142
H13	6.2174	4.6995	3.4873	2.1733	1.0887	7.0894	4.8813	4.8813	3.7672	3.7672	2.4953	2.4953		1.7599	1.7599
H14	5.3924	4.2147	2.7997	2.1697	1.0899	6.4437	4.4162	4.7555	3.1233	2.5830	2.5142	3.0657	1.7599		1.7595
H15	5.3924	4.2147	2.7997	2.1697	1.0899	6.4437	4.7555	4.4162	2.5830	3.1233	3.0657	2.5142	1.7599	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.239	S1	C2	H7	109.131
S1	C2	H8	109.131	C2	S1	H6	97.362
C2	C3	C4	112.267	C2	C3	H9	109.345
C2	C3	H10	109.345	C3	C2	H7	110.321
C3	C2	H8	110.321	C3	C4	C5	112.504
C3	C4	H11	109.284	C3	C4	H12	109.284
C4	C3	H9	109.543	C4	C3	H10	109.543
C4	C5	H13	111.400	C4	C5	H14	111.041
C4	C5	H15	111.041	C5	C4	H11	109.607
C5	C4	H12	109.607	H7	C2	H8	108.673
H9	C3	H10	106.638	H11	C4	H12	106.368
H13	C5	H14	107.770	H13	C5	H15	107.770
H14	C5	H15	107.650

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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