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	hartrees
Energy at 0K	-556.536762
Energy at 298.15K	-556.547530
Nuclear repulsion energy	236.555383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3017	18.80
2	A	3148	3012	20.24
3	A	3130	2994	38.75
4	A	3120	2985	31.06
5	A	3078	2945	24.24
6	A	3061	2929	5.33
7	A	3057	2925	23.19
8	A	3051	2919	31.55
9	A	3033	2902	23.45
10	A	2693	2576	19.22
11	A	1533	1467	5.68
12	A	1522	1456	9.33
13	A	1521	1455	3.48
14	A	1517	1452	8.14
15	A	1504	1439	1.20
16	A	1436	1373	11.39
17	A	1432	1370	0.86
18	A	1396	1335	1.33
19	A	1343	1285	12.34
20	A	1320	1262	1.01
21	A	1287	1231	3.65
22	A	1194	1142	1.33
23	A	1136	1087	5.90
24	A	1132	1083	8.93
25	A	1052	1006	0.17
26	A	1017	973	9.00
27	A	982	940	4.18
28	A	885	846	6.80
29	A	861	824	5.05
30	A	796	762	8.42
31	A	615	588	5.05
32	A	457	438	0.48
33	A	379	363	1.09
34	A	333	318	1.54
35	A	259	248	0.21
36	A	235	225	3.67
37	A	222	212	9.46
38	A	212	203	8.83
39	A	113	108	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.982	-1.209	-0.006
H2	1.195	-1.002	1.311
C3	1.207	1.569	-0.014
H4	1.403	1.612	1.065
H5	0.788	2.538	-0.314
C6	0.233	0.442	-0.346
H7	0.081	0.412	-1.433
C8	-1.127	0.634	0.335
H9	-1.452	1.666	0.132
H10	-0.992	0.568	1.424
C11	-2.215	-0.334	-0.117
H12	-2.402	-0.243	-1.194
H13	-1.930	-1.371	0.086
H14	-3.158	-0.131	0.402
H15	2.164	1.431	-0.525

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3500	2.7869	3.0470	3.7641	1.8446	2.3397	2.8218	3.7689	3.0166	3.3165	3.7140	2.9182	4.2978	2.9390
H2	1.3500		2.8917	2.6338	3.9157	2.3987	3.2813	3.0034	3.9378	2.6942	3.7565	4.4480	3.3765	4.5313	3.1986
C3	2.7869	2.8917		1.0971	1.0976	1.5263	2.1501	2.5391	2.6647	2.8117	3.9174	4.2075	4.3010	4.7030	1.0937
H4	3.0470	2.6338	1.0971		1.7711	2.1745	3.0708	2.8095	3.0035	2.6373	4.2752	4.7982	4.5793	4.9275	1.7725
H5	3.7641	3.9157	1.0976	1.7711		2.1679	2.5043	2.7773	2.4444	3.1731	4.1599	4.3221	4.7779	4.8169	1.7783
C6	1.8446	2.3987	1.5263	2.1745	2.1679		1.0985	1.5330	2.1360	2.1559	2.5783	2.8514	2.8555	3.5193	2.1773
H7	2.3397	3.2813	2.1501	3.0708	2.5043	1.0985		2.1531	2.5244	3.0560	2.7498	2.5788	3.0875	3.7623	2.4905
C8	2.8218	3.0034	2.5391	2.8095	2.7773	1.5330	2.1531		1.1002	1.0995	1.5247	2.1751	2.1743	2.1709	3.4943
H9	3.7689	3.9378	2.6647	3.0035	2.4444	2.1360	2.5244	1.1002		1.7561	2.1552	2.5112	3.0748	2.4921	3.6825
H10	3.0166	2.6942	2.8117	2.6373	3.1731	2.1559	3.0560	1.0995	1.7561		2.1644	3.0822	2.5359	2.4949	3.8088
C11	3.3165	3.7565	3.9174	4.2752	4.1599	2.5783	2.7498	1.5247	2.1552	2.1644		1.0970	1.0946	1.0956	4.7394
H12	3.7140	4.4480	4.2075	4.7982	4.3221	2.8514	2.5788	2.1751	2.5112	3.0822	1.0970		1.7705	1.7700	4.9090
H13	2.9182	3.3765	4.3010	4.5793	4.7779	2.8555	3.0875	2.1743	3.0748	2.5359	1.0946	1.7705		1.7742	4.9992
H14	4.2978	4.5313	4.7030	4.9275	4.8169	3.5193	3.7623	2.1709	2.4921	2.4949	1.0956	1.7700	1.7742		5.6237
H15	2.9390	3.1986	1.0937	1.7725	1.7783	2.1773	2.4905	3.4943	3.6825	3.8088	4.7394	4.9090	4.9992	5.6237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.183	S1	C6	H7	102.323
S1	C6	C8	112.997	H2	S1	C6	96.092
C3	C6	H7	108.913	C3	C6	C8	112.186
H4	C3	H5	107.606	H4	C3	C6	110.916
H4	C3	H15	108.009	H5	C3	C6	110.358
H5	C3	H15	108.488	C6	C3	H15	111.338
C6	C8	H9	107.282	C6	C8	H10	108.842
C6	C8	C11	114.959	H7	C6	C8	108.687
C8	C11	H12	111.074	C8	C11	H13	111.158
C8	C11	H14	110.822	H9	C8	H10	105.948
H9	C8	C11	109.318	H10	C8	C11	110.079
H12	C11	H13	107.776	H12	C11	H14	107.655
H13	C11	H14	108.212

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: B3PW91/6-31G*

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	ESP
1	S	-0.092	-0.350
2	H	0.103	0.204
3	C	-0.498	-0.601
4	H	0.169	0.168
5	H	0.172	0.170
6	C	-0.292	0.099
7	H	0.198	0.169
8	C	-0.290	-0.129
9	H	0.165	0.058
10	H	0.161	0.080
11	C	-0.512	-0.167
12	H	0.164	0.049
13	H	0.196	0.039
14	H	0.168	0.060
15	H	0.191	0.151

	x	y	z	Total
	-0.620	1.657	0.558	1.855
CHELPG
AIM
ESP	-0.597	1.683	0.545	1.867

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	188.469
(<r²>)^1/2	13.728

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)