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	hartrees
Energy at 0K	-556.648675
Energy at 298.15K
HF Energy	-556.648675
Nuclear repulsion energy	224.659009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3126	33.20
2	A'	3072	3072	31.20
3	A'	3049	3049	38.53
4	A'	3044	3044	23.00
5	A'	3035	3035	4.53
6	A'	2726	2726	3.00
7	A'	1510	1510	8.26
8	A'	1497	1497	1.72
9	A'	1488	1488	0.86
10	A'	1484	1484	1.83
11	A'	1410	1410	2.53
12	A'	1395	1395	3.12
13	A'	1330	1330	5.49
14	A'	1244	1244	18.60
15	A'	1142	1142	1.66
16	A'	1087	1087	0.36
17	A'	1049	1049	0.14
18	A'	934	934	2.33
19	A'	861	861	0.79
20	A'	764	764	3.20
21	A'	384	384	0.55
22	A'	318	318	0.71
23	A'	149	149	1.14
24	A"	3127	3127	27.11
25	A"	3119	3119	34.37
26	A"	3086	3086	15.08
27	A"	3063	3063	1.13
28	A"	1498	1498	8.13
29	A"	1330	1330	0.34
30	A"	1302	1302	0.64
31	A"	1225	1225	0.48
32	A"	1071	1071	1.00
33	A"	922	922	1.53
34	A"	786	786	0.01
35	A"	735	735	3.61
36	A"	242	242	0.00
37	A"	150	150	6.55
38	A"	103	103	0.18
39	A"	76	76	9.29

Atom	x (Å)	y (Å)	z (Å)
S1	1.372	-1.833	0.000
C2	-0.233	-0.985	0.000
C3	0.000	0.513	0.000
C4	-1.300	1.301	0.000
C5	-1.072	2.802	0.000
H6	0.903	-3.086	0.000
H7	-0.794	-1.280	0.884
H8	-0.794	-1.280	-0.884
H9	0.594	0.786	-0.875
H10	0.594	0.786	0.875
H11	-1.892	1.020	0.873
H12	-1.892	1.020	-0.873
H13	-2.013	3.348	0.000
H14	-0.508	3.113	0.879
H15	-0.508	3.113	-0.879

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8151	2.7179	4.1187	5.2402	1.3377	2.4036	2.4036	2.8693	2.8693	4.4218	4.4218	6.1892	5.3641	5.3641
C2	1.8151		1.5163	2.5231	3.8792	2.3883	1.0876	1.0876	2.1416	2.1416	2.7446	2.7446	4.6848	4.2004	4.2004
C3	2.7179	1.5163		1.5204	2.5277	3.7107	2.1516	2.1516	1.0917	1.0917	2.1444	2.1444	3.4772	2.7911	2.7911
C4	4.1187	2.5231	1.5204		1.5184	4.9092	2.7752	2.7752	2.1486	2.1486	1.0918	1.0918	2.1677	2.1640	2.1640
C5	5.2402	3.8792	2.5277	1.5184		6.2106	4.1866	4.1866	2.7573	2.7573	2.1479	2.1479	1.0881	1.0894	1.0894
H6	1.3377	2.3883	3.7107	4.9092	6.2106		2.6306	2.6306	3.9820	3.9820	5.0426	5.0426	7.0642	6.4182	6.4182
H7	2.4036	1.0876	2.1516	2.7752	4.1866	2.6306		1.7671	3.0479	2.4897	2.5486	3.0954	4.8675	4.4030	4.7426
H8	2.4036	1.0876	2.1516	2.7752	4.1866	2.6306	1.7671		2.4897	3.0479	3.0954	2.5486	4.8675	4.7426	4.4030
H9	2.8693	2.1416	1.0917	2.1486	2.7573	3.9820	3.0479	2.4897		1.7493	3.0475	2.4965	3.7581	3.1149	2.5745
H10	2.8693	2.1416	1.0917	2.1486	2.7573	3.9820	2.4897	3.0479	1.7493		2.4965	3.0475	3.7581	2.5745	3.1149
H11	4.4218	2.7446	2.1444	1.0918	2.1479	5.0426	2.5486	3.0954	3.0475	2.4965		1.7465	2.4901	2.5096	3.0607
H12	4.4218	2.7446	2.1444	1.0918	2.1479	5.0426	3.0954	2.5486	2.4965	3.0475	1.7465		2.4901	3.0607	2.5096
H13	6.1892	4.6848	3.4772	2.1677	1.0881	7.0642	4.8675	4.8675	3.7581	3.7581	2.4901	2.4901		1.7585	1.7585
H14	5.3641	4.2004	2.7911	2.1640	1.0894	6.4182	4.4030	4.7426	3.1149	2.5745	2.5096	3.0607	1.7585		1.7577
H15	5.3641	4.2004	2.7911	2.1640	1.0894	6.4182	4.7426	4.4030	2.5745	3.1149	3.0607	2.5096	1.7585	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.015	S1	C2	H7	109.226
S1	C2	H8	109.226	C2	S1	H6	97.335
C2	C3	C4	112.372	C2	C3	H9	109.319
C2	C3	H10	109.319	C3	C2	H7	110.349
C3	C2	H8	110.349	C3	C4	C5	112.569
C3	C4	H11	109.258	C3	C4	H12	109.258
C4	C3	H9	109.589	C4	C3	H10	109.589
C4	C5	H13	111.472	C4	C5	H14	111.093
C4	C5	H15	111.093	C5	C4	H11	109.666
C5	C4	H12	109.666	H7	C2	H8	108.655
H9	C3	H10	106.478	H11	C4	H12	106.222
H13	C5	H14	107.722	H13	C5	H15	107.722
H14	C5	H15	107.558

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

using model chemistry: B1B95/6-311+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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Number	Element	Mulliken
1	S	-0.396
2	C	-0.256
3	C	-0.411
4	C	-0.149
5	C	-0.548
6	H	0.167
7	H	0.189
8	H	0.189
9	H	0.200
10	H	0.200
11	H	0.168
12	H	0.168
13	H	0.152
14	H	0.164
15	H	0.164

	x	y	z	Total
	-1.706	0.349	0.000	1.742
CHELPG
AIM
ESP

	x	y	z
x	10.697	-1.661	0.000
y	-1.661	12.460	0.000
z	0.000	0.000	9.141

<r²>	259.161
(<r²>)^1/2	16.098

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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