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	hartrees
Energy at 0K	-556.337927
Energy at 298.15K
HF Energy	-556.067665
Nuclear repulsion energy	223.159041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3004	30.07
2	A'	3087	2948	29.95
3	A'	3066	2928	31.65
4	A'	3060	2922	18.86
5	A'	3051	2914	5.69
6	A'	2727	2604	5.29
7	A'	1530	1461	3.15
8	A'	1516	1448	1.01
9	A'	1505	1437	0.80
10	A'	1501	1434	2.06
11	A'	1428	1364	1.32
12	A'	1408	1344	3.95
13	A'	1348	1288	6.48
14	A'	1263	1206	27.71
15	A'	1145	1094	1.48
16	A'	1083	1034	0.32
17	A'	1046	999	0.18
18	A'	937	895	1.78
19	A'	857	819	1.05
20	A'	757	723	3.77
21	A'	391	373	0.77
22	A'	322	307	0.87
23	A'	152	146	1.28
24	A"	3146	3004	38.17
25	A"	3140	2999	21.20
26	A"	3106	2966	15.16
27	A"	3084	2945	1.95
28	A"	1519	1451	5.67
29	A"	1344	1284	0.19
30	A"	1319	1260	0.64
31	A"	1243	1187	0.44
32	A"	1083	1034	0.83
33	A"	934	892	1.44
34	A"	799	763	0.00
35	A"	746	712	3.42
36	A"	253	241	0.05
37	A"	201	192	16.30
38	A"	115	110	1.42
39	A"	98	93	2.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.386	-1.847	0.000
C2	-0.232	-0.988	0.000
C3	0.000	0.521	0.000
C4	-1.313	1.308	0.000
C5	-1.087	2.820	0.000
H6	0.910	-3.101	0.000
H7	-0.795	-1.286	0.886
H8	-0.795	-1.286	-0.886
H9	0.594	0.797	-0.878
H10	0.594	0.797	0.878
H11	-1.905	1.024	0.877
H12	-1.905	1.024	-0.877
H13	-2.034	3.363	0.000
H14	-0.522	3.132	0.882
H15	-0.522	3.132	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8319	2.7440	4.1520	5.2820	1.3410	2.4203	2.4203	2.8964	2.8964	4.4551	4.4551	6.2327	5.4054	5.4054
C2	1.8319		1.5271	2.5380	3.9032	2.4014	1.0914	1.0914	2.1540	2.1540	2.7605	2.7605	4.7099	4.2243	4.2243
C3	2.7440	1.5271		1.5307	2.5431	3.7344	2.1641	2.1641	1.0953	1.0953	2.1570	2.1570	3.4952	2.8056	2.8056
C4	4.1520	2.5380	1.5307		1.5288	4.9375	2.7898	2.7898	2.1605	2.1605	1.0956	1.0956	2.1780	2.1753	2.1753
C5	5.2820	3.9032	2.5431	1.5288		6.2486	4.2108	4.2108	2.7731	2.7731	2.1593	2.1593	1.0920	1.0931	1.0931
H6	1.3410	2.4014	3.7344	4.9375	6.2486		2.6431	2.6431	4.0078	4.0078	5.0707	5.0707	7.1029	6.4564	6.4564
H7	2.4203	1.0914	2.1641	2.7898	4.2108	2.6431		1.7726	3.0628	2.5035	2.5634	3.1111	4.8924	4.4270	4.7672
H8	2.4203	1.0914	2.1641	2.7898	4.2108	2.6431	1.7726		2.5035	3.0628	3.1111	2.5634	4.8924	4.7672	4.4270
H9	2.8964	2.1540	1.0953	2.1605	2.7731	4.0078	3.0628	2.5035		1.7562	3.0623	2.5096	3.7769	3.1307	2.5888
H10	2.8964	2.1540	1.0953	2.1605	2.7731	4.0078	2.5035	3.0628	1.7562		2.5096	3.0623	3.7769	2.5888	3.1307
H11	4.4551	2.7605	2.1570	1.0956	2.1593	5.0707	2.5634	3.1111	3.0623	2.5096		1.7534	2.5009	2.5213	3.0743
H12	4.4551	2.7605	2.1570	1.0956	2.1593	5.0707	3.1111	2.5634	2.5096	3.0623	1.7534		2.5009	3.0743	2.5213
H13	6.2327	4.7099	3.4952	2.1780	1.0920	7.1029	4.8924	4.8924	3.7769	3.7769	2.5009	2.5009		1.7657	1.7657
H14	5.4054	4.2243	2.8056	2.1753	1.0931	6.4564	4.4270	4.7672	3.1307	2.5888	2.5213	3.0743	1.7657		1.7646
H15	5.4054	4.2243	2.8056	2.1753	1.0931	6.4564	4.7672	4.4270	2.5888	3.1307	3.0743	2.5213	1.7657	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.220	S1	C2	H7	109.137
S1	C2	H8	109.137	C2	S1	H6	97.164
C2	C3	C4	112.203	C2	C3	H9	109.343
C2	C3	H10	109.343	C3	C2	H7	110.364
C3	C2	H8	110.364	C3	C4	C5	112.449
C3	C4	H11	109.318	C3	C4	H12	109.318
C4	C3	H9	109.605	C4	C3	H10	109.605
C4	C5	H13	111.324	C4	C5	H14	111.041
C4	C5	H15	111.041	C5	C4	H11	109.630
C5	C4	H12	109.630	H7	C2	H8	108.593
H9	C3	H10	106.581	H11	C4	H12	106.308
H13	C5	H14	107.817	H13	C5	H15	107.817
H14	C5	H15	107.637

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.270
2	C	-0.224
3	C	-0.188
4	C	-0.196
5	C	-0.401
6	H	0.159
7	H	0.137
8	H	0.137
9	H	0.125
10	H	0.125
11	H	0.109
12	H	0.109
13	H	0.124
14	H	0.126
15	H	0.126

	x	y	z	Total
	-1.778	0.290	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	9.191	-1.510	0.000
y	-1.510	10.759	0.000
z	0.000	0.000	7.616

<r²>	262.443
(<r²>)^1/2	16.200

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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