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	hartrees
Energy at 0K	-556.369175
Energy at 298.15K
HF Energy	-556.121762
Nuclear repulsion energy	222.985492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2986	37.61
2	A'	3082	2941	36.43
3	A'	3055	2916	45.94
4	A'	3051	2912	13.94
5	A'	3043	2904	8.19
6	A'	2711	2587	9.62
7	A'	1530	1460	6.40
8	A'	1516	1447	1.80
9	A'	1508	1439	1.12
10	A'	1505	1437	0.85
11	A'	1433	1368	2.40
12	A'	1419	1354	4.55
13	A'	1362	1300	10.56
14	A'	1278	1220	24.58
15	A'	1148	1096	1.50
16	A'	1082	1033	0.47
17	A'	1044	996	0.10
18	A'	937	894	1.70
19	A'	857	818	1.44
20	A'	749	715	3.48
21	A'	395	377	0.83
22	A'	323	309	0.93
23	A'	154	147	1.39
24	A"	3138	2995	34.38
25	A"	3124	2982	42.67
26	A"	3095	2953	14.88
27	A"	3072	2931	2.34
28	A"	1517	1448	7.75
29	A"	1348	1286	0.34
30	A"	1324	1264	0.99
31	A"	1248	1191	0.48
32	A"	1090	1041	1.50
33	A"	942	899	1.40
34	A"	809	773	0.03
35	A"	757	723	2.64
36	A"	247	236	0.02
37	A"	175	167	16.28
38	A"	111	106	0.79
39	A"	90	86	4.55

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.864	0.000
C2	-0.243	-0.982	0.000
C3	0.000	0.522	0.000
C4	-1.302	1.322	0.000
C5	-1.066	2.830	0.000
H6	0.876	-3.113	0.000
H7	-0.806	-1.272	0.886
H8	-0.806	-1.272	-0.886
H9	0.592	0.793	-0.878
H10	0.592	0.793	0.878
H11	-1.895	1.046	0.876
H12	-1.895	1.046	-0.876
H13	-2.008	3.379	0.000
H14	-0.500	3.138	0.881
H15	-0.500	3.138	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8438	2.7545	4.1622	5.2913	1.3452	2.4284	2.4284	2.9062	2.9062	4.4649	4.4649	6.2401	5.4144	5.4144
C2	1.8438		1.5230	2.5354	3.8995	2.4078	1.0891	1.0891	2.1489	2.1489	2.7582	2.7582	4.7040	4.2203	4.2203
C3	2.7545	1.5230		1.5282	2.5423	3.7395	2.1568	2.1568	1.0932	1.0932	2.1526	2.1526	3.4918	2.8052	2.8052
C4	4.1622	2.5354	1.5282		1.5266	4.9415	2.7853	2.7853	2.1540	2.1540	1.0936	1.0936	2.1744	2.1717	2.1717
C5	5.2913	3.8995	2.5423	1.5266		6.2528	4.2044	4.2044	2.7694	2.7694	2.1542	2.1542	1.0904	1.0913	1.0913
H6	1.3452	2.4078	3.7395	4.9415	6.2528		2.6473	2.6473	4.0139	4.0139	5.0742	5.0742	7.1040	6.4612	6.4612
H7	2.4284	1.0891	2.1568	2.7853	4.2044	2.6473		1.7717	3.0545	2.4938	2.5605	3.1082	4.8841	4.4199	4.7601
H8	2.4284	1.0891	2.1568	2.7853	4.2044	2.6473	1.7717		2.4938	3.0545	3.1082	2.5605	4.8841	4.7601	4.4199
H9	2.9062	2.1489	1.0932	2.1540	2.7694	4.0139	3.0545	2.4938		1.7557	3.0543	2.5004	3.7707	3.1283	2.5867
H10	2.9062	2.1489	1.0932	2.1540	2.7694	4.0139	2.4938	3.0545	1.7557		2.5004	3.0543	3.7707	2.5867	3.1283
H11	4.4649	2.7582	2.1526	1.0936	2.1542	5.0742	2.5605	3.1082	3.0543	2.5004		1.7523	2.4947	2.5144	3.0678
H12	4.4649	2.7582	2.1526	1.0936	2.1542	5.0742	3.1082	2.5605	2.5004	3.0543	1.7523		2.4947	3.0678	2.5144
H13	6.2401	4.7040	3.4918	2.1744	1.0904	7.1040	4.8841	4.8841	3.7707	3.7707	2.4947	2.4947		1.7630	1.7630
H14	5.4144	4.2203	2.8052	2.1717	1.0913	6.4612	4.4199	4.7601	3.1283	2.5867	2.5144	3.0678	1.7630		1.7628
H15	5.4144	4.2203	2.8052	2.1717	1.0913	6.4612	4.7601	4.4199	2.5867	3.1283	3.0678	2.5144	1.7630	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.427	S1	C2	H7	109.058
S1	C2	H8	109.058	C2	S1	H6	96.815
C2	C3	C4	112.392	C2	C3	H9	109.345
C2	C3	H10	109.345	C3	C2	H7	110.208
C3	C2	H8	110.208	C3	C4	C5	112.656
C3	C4	H11	109.258	C3	C4	H12	109.258
C4	C3	H9	109.383	C4	C3	H10	109.383
C4	C5	H13	111.289	C4	C5	H14	111.014
C4	C5	H15	111.014	C5	C4	H11	109.493
C5	C4	H12	109.493	H7	C2	H8	108.854
H9	C3	H10	106.836	H11	C4	H12	106.493
H13	C5	H14	107.814	H13	C5	H15	107.814
H14	C5	H15	107.737

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

using model chemistry: B2PLYP/TZVP

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	-0.105
2	C	-0.239
3	C	-0.208
4	C	-0.171
5	C	-0.330
6	H	0.071
7	H	0.127
8	H	0.127
9	H	0.106
10	H	0.106
11	H	0.096
12	H	0.096
13	H	0.118
14	H	0.104
15	H	0.104

	x	y	z	Total
	-1.731	0.198	0.000	1.742
CHELPG
AIM
ESP

	x	y	z
x	9.989	-1.577	0.000
y	-1.577	11.529	0.000
z	0.000	0.000	7.899

<r²>	263.531
(<r²>)^1/2	16.234

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

using model chemistry: B2PLYP/TZVP

States and conformations

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