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	hartrees
Energy at 0K	-556.330034
Energy at 298.15K
HF Energy	-556.081905
Nuclear repulsion energy	222.190562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	36.82
2	A'	3075	3075	34.26
3	A'	3048	3048	47.66
4	A'	3045	3045	16.28
5	A'	3038	3038	6.54
6	A'	2702	2702	4.81
7	A'	1499	1499	5.56
8	A'	1485	1485	1.00
9	A'	1478	1478	1.44
10	A'	1475	1475	1.47
11	A'	1403	1403	2.17
12	A'	1391	1391	4.10
13	A'	1329	1329	7.20
14	A'	1243	1243	21.16
15	A'	1136	1136	1.14
16	A'	1082	1082	0.33
17	A'	1045	1045	0.12
18	A'	926	926	1.45
19	A'	847	847	0.99
20	A'	743	743	4.96
21	A'	392	392	0.69
22	A'	322	322	0.84
23	A'	154	154	1.22
24	A"	3135	3135	25.66
25	A"	3122	3122	42.98
26	A"	3092	3092	17.47
27	A"	3070	3070	1.53
28	A"	1487	1487	6.83
29	A"	1326	1326	0.35
30	A"	1302	1302	0.67
31	A"	1225	1225	0.40
32	A"	1071	1071	1.07
33	A"	924	924	1.24
34	A"	790	790	0.02
35	A"	736	736	2.72
36	A"	247	247	0.03
37	A"	186	186	12.69
38	A"	110	110	0.76
39	A"	92	92	2.90

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.862	0.000
C2	-0.239	-0.985	0.000
C3	0.000	0.524	0.000
C4	-1.311	1.319	0.000
C5	-1.081	2.833	0.000
H6	0.896	-3.123	0.000
H7	-0.804	-1.282	0.893
H8	-0.804	-1.282	-0.893
H9	0.597	0.799	-0.884
H10	0.597	0.799	0.884
H11	-1.907	1.037	0.882
H12	-1.907	1.037	-0.882
H13	-2.034	3.380	0.000
H14	-0.513	3.145	0.888
H15	-0.513	3.145	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8475	2.7601	4.1707	5.3039	1.3530	2.4358	2.4358	2.9132	2.9132	4.4756	4.4756	6.2592	5.4289	5.4289
C2	1.8475		1.5283	2.5408	3.9094	2.4209	1.0973	1.0973	2.1595	2.1595	2.7655	2.7655	4.7193	4.2336	4.2336
C3	2.7601	1.5283		1.5329	2.5490	3.7559	2.1695	2.1695	1.1013	1.1013	2.1629	2.1629	3.5057	2.8145	2.8145
C4	4.1707	2.5408	1.5329		1.5311	4.9600	2.7960	2.7960	2.1659	2.1659	1.1015	1.1015	2.1841	2.1819	2.1819
C5	5.3039	3.9094	2.5490	1.5311		6.2754	4.2194	4.2194	2.7808	2.7808	2.1645	2.1645	1.0985	1.0996	1.0996
H6	1.3530	2.4209	3.7559	4.9600	6.2754		2.6604	2.6604	4.0316	4.0316	5.0933	5.0933	7.1324	6.4859	6.4859
H7	2.4358	1.0973	2.1695	2.7960	4.2194	2.6604		1.7855	3.0740	2.5087	2.5678	3.1216	4.9031	4.4367	4.7808
H8	2.4358	1.0973	2.1695	2.7960	4.2194	2.6604	1.7855		2.5087	3.0740	3.1216	2.5678	4.9031	4.7808	4.4367
H9	2.9132	2.1595	1.1013	2.1659	2.7808	4.0316	3.0740	2.5087		1.7677	3.0734	2.5152	3.7897	3.1428	2.5956
H10	2.9132	2.1595	1.1013	2.1659	2.7808	4.0316	2.5087	3.0740	1.7677		2.5152	3.0734	3.7897	2.5956	3.1428
H11	4.4756	2.7655	2.1629	1.1015	2.1645	5.0933	2.5678	3.1216	3.0734	2.5152		1.7646	2.5067	2.5273	3.0857
H12	4.4756	2.7655	2.1629	1.1015	2.1645	5.0933	3.1216	2.5678	2.5152	3.0734	1.7646		2.5067	3.0857	2.5273
H13	6.2592	4.7193	3.5057	2.1841	1.0985	7.1324	4.9031	4.9031	3.7897	3.7897	2.5067	2.5067		1.7763	1.7763
H14	5.4289	4.2336	2.8145	2.1819	1.0996	6.4859	4.4367	4.7808	3.1428	2.5956	2.5273	3.0857	1.7763		1.7763
H15	5.4289	4.2336	2.8145	2.1819	1.0996	6.4859	4.7808	4.4367	2.5956	3.1428	3.0857	2.5273	1.7763	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.330	S1	C2	H7	108.935
S1	C2	H8	108.935	C2	S1	H6	97.088
C2	C3	C4	112.201	C2	C3	H9	109.344
C2	C3	H10	109.344	C3	C2	H7	110.357
C3	C2	H8	110.357	C3	C4	C5	112.589
C3	C4	H11	109.284	C3	C4	H12	109.284
C4	C3	H9	109.526	C4	C3	H10	109.526
C4	C5	H13	111.251	C4	C5	H14	111.012
C4	C5	H15	111.012	C5	C4	H11	109.523
C5	C4	H12	109.523	H7	C2	H8	108.894
H9	C3	H10	106.749	H11	C4	H12	106.451
H13	C5	H14	107.830	H13	C5	H15	107.830
H14	C5	H15	107.751

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.248
2	C	0.449
3	C	0.613
4	C	0.702
5	C	0.680
6	H	0.026
7	H	-0.329
8	H	-0.329
9	H	-0.369
10	H	-0.369
11	H	-0.363
12	H	-0.363
13	H	-0.201
14	H	-0.198
15	H	-0.198

	x	y	z	Total
	-1.741	0.358	0.000	1.778
CHELPG
AIM
ESP

	x	y	z
x	11.088	-1.673	0.000
y	-1.673	12.890	0.000
z	0.000	0.000	9.414

<r²>	265.128
(<r²>)^1/2	16.283

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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