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	hartrees
Energy at 0K	-556.579970
Energy at 298.15K
HF Energy	-556.579970
Nuclear repulsion energy	221.537455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3055	45.29
2	A'	2998	2998	46.81
3	A'	2976	2976	57.66
4	A'	2972	2972	13.84
5	A'	2964	2964	12.57
6	A'	2621	2621	8.64
7	A'	1460	1460	4.73
8	A'	1446	1446	0.50
9	A'	1440	1440	1.40
10	A'	1434	1434	1.43
11	A'	1366	1366	1.56
12	A'	1354	1354	4.47
13	A'	1297	1297	6.28
14	A'	1211	1211	24.61
15	A'	1105	1105	0.94
16	A'	1051	1051	0.50
17	A'	1016	1016	0.26
18	A'	904	904	1.35
19	A'	825	825	0.50
20	A'	714	714	6.31
21	A'	389	389	0.72
22	A'	315	315	0.87
23	A'	152	152	1.21
24	A"	3059	3059	44.75
25	A"	3049	3049	43.78
26	A"	3018	3018	18.26
27	A"	2995	2995	2.69
28	A"	1449	1449	6.30
29	A"	1297	1297	0.40
30	A"	1272	1272	0.64
31	A"	1193	1193	0.46
32	A"	1044	1044	1.04
33	A"	905	905	1.34
34	A"	774	774	0.02
35	A"	720	720	3.04
36	A"	239	239	0.01
37	A"	161	161	10.86
38	A"	99	99	0.27
39	A"	79	79	3.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.870	0.000
C2	-0.241	-0.985	0.000
C3	0.000	0.526	0.000
C4	-1.312	1.324	0.000
C5	-1.082	2.841	0.000
H6	0.886	-3.133	0.000
H7	-0.809	-1.284	0.895
H8	-0.809	-1.284	-0.895
H9	0.600	0.802	-0.886
H10	0.600	0.802	0.886
H11	-1.911	1.041	0.885
H12	-1.911	1.041	-0.885
H13	-2.038	3.389	0.000
H14	-0.512	3.155	0.891
H15	-0.512	3.155	-0.891

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8552	2.7698	4.1838	5.3200	1.3600	2.4448	2.4448	2.9233	2.9233	4.4892	4.4892	6.2778	5.4459	5.4459
C2	1.8552		1.5305	2.5461	3.9176	2.4260	1.1012	1.1012	2.1644	2.1644	2.7710	2.7710	4.7295	4.2435	4.2435
C3	2.7698	1.5305		1.5361	2.5554	3.7653	2.1750	2.1750	1.1046	1.1046	2.1682	2.1682	3.5148	2.8224	2.8224
C4	4.1838	2.5461	1.5361		1.5338	4.9706	2.8030	2.8030	2.1711	2.1711	1.1052	1.1052	2.1889	2.1873	2.1873
C5	5.3200	3.9176	2.5554	1.5338		6.2903	4.2294	4.2294	2.7879	2.7879	2.1700	2.1700	1.1022	1.1033	1.1033
H6	1.3600	2.4260	3.7653	4.9706	6.2903		2.6639	2.6639	4.0436	4.0436	5.1026	5.1026	7.1485	6.5031	6.5031
H7	2.4448	1.1012	2.1750	2.8030	4.2294	2.6639		1.7907	3.0827	2.5161	2.5730	3.1287	4.9144	4.4482	4.7935
H8	2.4448	1.1012	2.1750	2.8030	4.2294	2.6639	1.7907		2.5161	3.0827	3.1287	2.5730	4.9144	4.7935	4.4482
H9	2.9233	2.1644	1.1046	2.1711	2.7879	4.0436	3.0827	2.5161		1.7717	3.0816	2.5223	3.8001	3.1512	2.6026
H10	2.9233	2.1644	1.1046	2.1711	2.7879	4.0436	2.5161	3.0827	1.7717		2.5223	3.0816	3.8001	2.6026	3.1512
H11	4.4892	2.7710	2.1682	1.1052	2.1700	5.1026	2.5730	3.1287	3.0816	2.5223		1.7691	2.5126	2.5348	3.0947
H12	4.4892	2.7710	2.1682	1.1052	2.1700	5.1026	3.1287	2.5730	2.5223	3.0816	1.7691		2.5126	3.0947	2.5348
H13	6.2778	4.7295	3.5148	2.1889	1.1022	7.1485	4.9144	4.9144	3.8001	3.8001	2.5126	2.5126		1.7827	1.7827
H14	5.4459	4.2435	2.8224	2.1873	1.1033	6.5031	4.4482	4.7935	3.1512	2.6026	2.5348	3.0947	1.7827		1.7817
H15	5.4459	4.2435	2.8224	2.1873	1.1033	6.5031	4.7935	4.4482	2.6026	3.1512	3.0947	2.5348	1.7827	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.413	S1	C2	H7	108.893
S1	C2	H8	108.893	C2	S1	H6	96.766
C2	C3	C4	112.247	C2	C3	H9	109.378
C2	C3	H10	109.378	C3	C2	H7	110.406
C3	C2	H8	110.406	C3	C4	C5	112.688
C3	C4	H11	109.257	C3	C4	H12	109.257
C4	C3	H9	109.518	C4	C3	H10	109.518
C4	C5	H13	111.220	C4	C5	H14	111.024
C4	C5	H15	111.024	C5	C4	H11	109.553
C5	C4	H12	109.553	H7	C2	H8	108.794
H9	C3	H10	106.642	H11	C4	H12	106.331
H13	C5	H14	107.862	H13	C5	H15	107.862
H14	C5	H15	107.694

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

using model chemistry: B97D3/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	0.169
2	C	0.467
3	C	0.706
4	C	0.769
5	C	0.614
6	H	0.051
7	H	-0.328
8	H	-0.328
9	H	-0.383
10	H	-0.383
11	H	-0.376
12	H	-0.376
13	H	-0.213
14	H	-0.194
15	H	-0.194

	x	y	z	Total
	-1.744	0.413	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	11.488	-1.781	0.000
y	-1.781	13.462	0.000
z	0.000	0.000	9.754

<r²>	266.281
(<r²>)^1/2	16.318

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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