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	hartrees
Energy at 0K	-554.718084
Energy at 298.15K
HF Energy	-554.718084
Nuclear repulsion energy	221.313002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3274	2948	89.12
2	A'	3267	2942	35.53
3	A'	3214	2894	36.31
4	A'	3198	2880	24.47
5	A'	3187	2870	67.61
6	A'	2666	2401	39.40
7	A'	1661	1496	10.48
8	A'	1650	1486	0.01
9	A'	1647	1483	3.86
10	A'	1638	1475	3.16
11	A'	1567	1411	5.14
12	A'	1537	1384	4.73
13	A'	1485	1337	15.44
14	A'	1409	1269	24.44
15	A'	1236	1113	5.41	17.33	0.28	0.43
16	A'	1160	1045	1.07
17	A'	1111	1000	0.32
18	A'	1000	900	2.68
19	A'	901	812	4.60
20	A'	747	672	13.16
21	A'	418	376	1.10
22	A'	338	304	2.52
23	A'	164	147	2.13
24	A"	3338	3005	47.45
25	A"	3278	2952	130.39
26	A"	3262	2937	1.11
27	A"	3230	2908	8.83
28	A"	1648	1483	10.21
29	A"	1452	1308	0.02
30	A"	1432	1289	1.06
31	A"	1358	1223	0.34
32	A"	1193	1074	0.23
33	A"	1021	919	1.48
34	A"	876	789	0.03
35	A"	815	734	5.45
36	A"	253	228	0.01
37	A"	184	165	27.16
38	A"	115	104	3.68
39	A"	100	90	4.98

Atom	x (Å)	y (Å)	z (Å)
S1	1.372	-1.901	0.000
C2	-0.270	-0.976	0.000
C3	0.000	0.531	0.000
C4	-1.303	1.351	0.000
C5	-1.040	2.865	0.000
H6	0.898	-3.168	0.000
H7	-0.822	-1.270	0.880
H8	-0.822	-1.270	-0.880
H9	0.591	0.792	-0.872
H10	0.591	0.792	0.872
H11	-1.896	1.087	0.872
H12	-1.896	1.087	-0.872
H13	-1.970	3.423	0.000
H14	-0.474	3.161	0.877
H15	-0.474	3.161	-0.877

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8851	2.7931	4.2111	5.3420	1.3526	2.4467	2.4467	2.9368	2.9368	4.5139	4.5139	6.2867	5.4597	5.4597
C2	1.8851		1.5318	2.5459	3.9176	2.4835	1.0792	1.0792	2.1515	2.1515	2.7681	2.7681	4.7165	4.2345	4.2345
C3	2.7931	1.5318		1.5394	2.5548	3.8068	2.1665	2.1665	1.0851	1.0851	2.1599	2.1599	3.4991	2.8125	2.8125
C4	4.2111	2.5459	1.5394		1.5372	5.0262	2.8058	2.8058	2.1588	2.1588	1.0867	1.0867	2.1773	2.1765	2.1765
C5	5.3420	3.9176	2.5548	1.5372		6.3366	4.2330	4.2330	2.7781	2.7781	2.1573	2.1573	1.0848	1.0854	1.0854
H6	1.3526	2.4835	3.8068	5.0262	6.3366		2.7082	2.7082	4.0664	4.0664	5.1647	5.1647	7.1882	6.5354	6.5354
H7	2.4467	1.0792	2.1665	2.8058	4.2330	2.7082		1.7603	3.0522	2.4991	2.5904	3.1271	4.9110	4.4447	4.7795
H8	2.4467	1.0792	2.1665	2.8058	4.2330	2.7082	1.7603		2.4991	3.0522	3.1271	2.5904	4.9110	4.7795	4.4447
H9	2.9368	2.1515	1.0851	2.1588	2.7781	4.0664	3.0522	2.4991		1.7442	3.0519	2.5048	3.7740	3.1317	2.5976
H10	2.9368	2.1515	1.0851	2.1588	2.7781	4.0664	2.4991	3.0522	1.7442		2.5048	3.0519	3.7740	2.5976	3.1317
H11	4.5139	2.7681	2.1599	1.0867	2.1573	5.1647	2.5904	3.1271	3.0519	2.5048		1.7432	2.4945	2.5152	3.0635
H12	4.5139	2.7681	2.1599	1.0867	2.1573	5.1647	3.1271	2.5904	2.5048	3.0519	1.7432		2.4945	3.0635	2.5152
H13	6.2867	4.7165	3.4991	2.1773	1.0848	7.1882	4.9110	4.9110	3.7740	3.7740	2.4945	2.4945		1.7543	1.7543
H14	5.4597	4.2345	2.8125	2.1765	1.0854	6.5354	4.4447	4.7795	3.1317	2.5976	2.5152	3.0635	1.7543		1.7545
H15	5.4597	4.2345	2.8125	2.1765	1.0854	6.5354	4.7795	4.4447	2.5976	3.1317	3.0635	2.5152	1.7543	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.226	S1	C2	H7	108.162
S1	C2	H8	108.162	C2	S1	H6	98.854
C2	C3	C4	111.985	C2	C3	H9	109.412
C2	C3	H10	109.412	C3	C2	H7	110.962
C3	C2	H8	110.962	C3	C4	C5	112.282
C3	C4	H11	109.461	C3	C4	H12	109.461
C4	C3	H9	109.468	C4	C3	H10	109.468
C4	C5	H13	111.108	C4	C5	H14	111.001
C4	C5	H15	111.001	C5	C4	H11	109.407
C5	C4	H12	109.407	H7	C2	H8	109.282
H9	C3	H10	106.965	H11	C4	H12	106.663
H13	C5	H14	107.869	H13	C5	H15	107.869
H14	C5	H15	107.845

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

using model chemistry: HF/SDD

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	-0.053
2	C	-0.592
3	C	-0.210
4	C	-0.264
5	C	-0.573
6	H	0.071
7	H	0.215
8	H	0.215
9	H	0.176
10	H	0.176
11	H	0.156
12	H	0.156
13	H	0.183
14	H	0.172
15	H	0.172

	x	y	z	Total
	-2.191	0.283	0.000	2.209
CHELPG
AIM
ESP

	x	y	z
x	8.626	-1.514	0.000
y	-1.514	10.062	0.000
z	0.000	0.000	6.189

<r²>	268.092
(<r²>)^1/2	16.374

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

using model chemistry: HF/SDD

States and conformations

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