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	hartrees
Energy at 0K	-554.823069
Energy at 298.15K
HF Energy	-554.823069
Nuclear repulsion energy	223.500773

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'	3250	2934	57.34
2	A'	3222	2908	41.18
3	A'	3186	2876	39.67
4	A'	3179	2870	17.30
5	A'	3172	2863	30.13
6	A'	2893	2611	19.42
7	A'	1640	1480	2.76
8	A'	1628	1470	1.28
9	A'	1623	1465	3.55
10	A'	1619	1461	0.20
11	A'	1554	1402	1.86
12	A'	1540	1390	6.26
13	A'	1470	1327	12.90
14	A'	1380	1246	29.20
15	A'	1228	1109	2.15	11.36	0.23	0.38
16	A'	1137	1026	0.83
17	A'	1104	996	0.43
18	A'	1004	906	2.27
19	A'	925	835	2.06
20	A'	805	727	6.45
21	A'	418	377	0.93
22	A'	345	311	1.21
23	A'	165	149	1.62
24	A"	3277	2958	42.09
25	A"	3247	2931	77.16
26	A"	3224	2910	10.86
27	A"	3198	2886	5.44
28	A"	1627	1468	5.51
29	A"	1448	1307	0.13
30	A"	1423	1285	0.94
31	A"	1341	1210	0.26
32	A"	1180	1065	0.81
33	A"	1003	906	1.02
34	A"	854	771	0.01
35	A"	790	713	2.40
36	A"	262	237	0.04
37	A"	198	179	19.05
38	A"	118	106	2.20
39	A"	102	92	4.50

Atom	x (Å)	y (Å)	z (Å)
S1	1.398	-1.844	0.000
C2	-0.215	-0.985	0.000
C3	0.000	0.527	0.000
C4	-1.321	1.299	0.000
C5	-1.118	2.813	0.000
H6	0.943	-3.090	0.000
H7	-0.774	-1.285	0.878
H8	-0.774	-1.285	-0.878
H9	0.586	0.807	-0.872
H10	0.586	0.807	0.872
H11	-1.907	1.012	0.871
H12	-1.907	1.012	-0.871
H13	-2.069	3.335	0.000
H14	-0.564	3.134	0.877
H15	-0.564	3.134	-0.877

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8274	2.7518	4.1556	5.2926	1.3269	2.4083	2.4083	2.9060	2.9060	4.4541	4.4541	6.2319	5.4220	5.4220
C2	1.8274		1.5272	2.5378	3.9040	2.4019	1.0830	1.0830	2.1480	2.1480	2.7590	2.7590	4.7011	4.2265	4.2265
C3	2.7518	1.5272		1.5303	2.5449	3.7373	2.1569	2.1569	1.0873	1.0873	2.1521	2.1521	3.4882	2.8085	2.8085
C4	4.1556	2.5378	1.5303		1.5276	4.9381	2.7834	2.7834	2.1538	2.1538	1.0881	1.0881	2.1690	2.1709	2.1709
C5	5.2926	3.9040	2.5449	1.5276		6.2520	4.2051	4.2051	2.7726	2.7726	2.1501	2.1501	1.0852	1.0863	1.0863
H6	1.3269	2.4019	3.7373	4.9381	6.2520		2.6409	2.6409	4.0089	4.0089	5.0703	5.0703	7.0955	6.4637	6.4637
H7	2.4083	1.0830	2.1569	2.7834	4.2051	2.6409		1.7562	3.0475	2.4947	2.5619	3.1020	4.8777	4.4245	4.7600
H8	2.4083	1.0830	2.1569	2.7834	4.2051	2.6409	1.7562		2.4947	3.0475	3.1020	2.5619	4.8777	4.7600	4.4245
H9	2.9060	2.1480	1.0873	2.1538	2.7726	4.0089	3.0475	2.4947		1.7444	3.0487	2.5012	3.7683	3.1304	2.5960
H10	2.9060	2.1480	1.0873	2.1538	2.7726	4.0089	2.4947	3.0475	1.7444		2.5012	3.0487	3.7683	2.5960	3.1304
H11	4.4541	2.7590	2.1521	1.0881	2.1501	5.0703	2.5619	3.1020	3.0487	2.5012		1.7420	2.4855	2.5114	3.0600
H12	4.4541	2.7590	2.1521	1.0881	2.1501	5.0703	3.1020	2.5619	2.5012	3.0487	1.7420		2.4855	3.0600	2.5114
H13	6.2319	4.7011	3.4882	2.1690	1.0852	7.0955	4.8777	4.8777	3.7683	3.7683	2.4855	2.4855		1.7541	1.7541
H14	5.4220	4.2265	2.8085	2.1709	1.0863	6.4637	4.4245	4.7600	3.1304	2.5960	2.5114	3.0600	1.7541		1.7544
H15	5.4220	4.2265	2.8085	2.1709	1.0863	6.4637	4.7600	4.4245	2.5960	3.1304	3.0600	2.5114	1.7541	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.906	S1	C2	H7	108.987
S1	C2	H8	108.987	C2	S1	H6	97.934
C2	C3	C4	112.203	C2	C3	H9	109.327
C2	C3	H10	109.327	C3	C2	H7	110.283
C3	C2	H8	110.283	C3	C4	C5	112.659
C3	C4	H11	109.395	C3	C4	H12	109.395
C4	C3	H9	109.574	C4	C3	H10	109.574
C4	C5	H13	111.092	C4	C5	H14	111.179
C4	C5	H15	111.179	C5	C4	H11	109.419
C5	C4	H12	109.419	H7	C2	H8	108.356
H9	C3	H10	106.680	H11	C4	H12	106.356
H13	C5	H14	107.759	H13	C5	H15	107.759
H14	C5	H15	107.707

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

using model chemistry: HF/6-31G**

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	-0.018
2	C	-0.366
3	C	-0.226
4	C	-0.216
5	C	-0.334
6	H	0.043
7	H	0.146
8	H	0.146
9	H	0.129
10	H	0.129
11	H	0.112
12	H	0.112
13	H	0.116
14	H	0.114
15	H	0.114

	x	y	z	Total
	-1.901	0.215	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	8.630	-1.351	0.000
y	-1.351	9.970	0.000
z	0.000	0.000	7.081

<r²>	263.115
(<r²>)^1/2	16.221

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

using model chemistry: HF/6-31G**

States and conformations

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