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	hartrees
Energy at 0K	-556.564395
Energy at 298.15K	-556.575196
Nuclear repulsion energy	237.698077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3015	17.97
2	A	3170	3009	20.17
3	A	3153	2993	35.60
4	A	3142	2983	29.62
5	A	3100	2943	23.47
6	A	3083	2927	5.35
7	A	3078	2922	22.85
8	A	3070	2915	28.62
9	A	3054	2899	23.01
10	A	2720	2583	17.53
11	A	1537	1459	5.18
12	A	1524	1447	4.29
13	A	1523	1446	10.20
14	A	1520	1443	6.46
15	A	1507	1431	1.16
16	A	1436	1364	11.60
17	A	1434	1362	0.37
18	A	1399	1328	1.14
19	A	1344	1276	11.83
20	A	1320	1253	0.95
21	A	1288	1223	3.82
22	A	1198	1137	1.41
23	A	1144	1086	4.01
24	A	1134	1076	10.54
25	A	1061	1007	0.30
26	A	1019	968	8.24
27	A	983	933	3.84
28	A	889	844	7.47
29	A	869	825	4.70
30	A	795	755	8.03
31	A	625	593	4.75
32	A	455	432	0.59
33	A	375	356	1.35
34	A	332	315	2.34
35	A	258	245	1.97
36	A	244	232	17.35
37	A	226	215	0.95
38	A	218	207	0.29
39	A	114	108	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.963	-1.209	-0.005
H2	1.185	-0.989	1.304
C3	1.217	1.551	-0.013
H4	1.411	1.585	1.063
H5	0.808	2.523	-0.308
C6	0.235	0.439	-0.348
H7	0.082	0.412	-1.433
C8	-1.116	0.642	0.333
H9	-1.434	1.673	0.130
H10	-0.977	0.576	1.419
C11	-2.203	-0.321	-0.115
H12	-2.385	-0.233	-1.191
H13	-1.919	-1.355	0.092
H14	-3.144	-0.114	0.399
H15	2.171	1.406	-0.523

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3459	2.7720	3.0252	3.7474	1.8341	2.3327	2.8045	3.7509	2.9962	3.2897	3.6828	2.8871	4.2697	2.9269
H2	1.3459		2.8612	2.5951	3.8820	2.3813	3.2660	2.9834	3.9144	2.6716	3.7334	4.4201	3.3524	4.5087	3.1692
C3	2.7720	2.8612		1.0944	1.0947	1.5208	2.1452	2.5282	2.6581	2.7957	3.9002	4.1887	4.2768	4.6868	1.0909
H4	3.0252	2.5951	1.0944		1.7670	2.1651	3.0615	2.7945	2.9952	2.6164	4.2520	4.7742	4.5468	4.9068	1.7684
H5	3.7474	3.8820	1.0947	1.7670		2.1612	2.4997	2.7659	2.4376	3.1554	4.1459	4.3092	4.7572	4.8035	1.7748
C6	1.8341	2.3813	1.5208	2.1651	2.1612		1.0956	1.5272	2.1302	2.1472	2.5645	2.8332	2.8378	3.5052	2.1704
H7	2.3327	3.2660	2.1452	3.0615	2.4997	1.0956		2.1462	2.5162	3.0461	2.7373	2.5612	3.0740	3.7471	2.4855
C8	2.8045	2.9834	2.5282	2.7945	2.7659	1.5272	2.1462		1.0972	1.0967	1.5194	2.1671	2.1656	2.1654	3.4815
H9	3.7509	3.9144	2.6581	2.9952	2.4376	2.1302	2.5162	1.0972		1.7526	2.1507	2.5063	3.0662	2.4879	3.6732
H10	2.9962	2.6716	2.7957	2.6164	3.1554	2.1472	3.0461	1.0967	1.7526		2.1586	3.0733	2.5248	2.4926	3.7904
C11	3.2897	3.7334	3.9002	4.2520	4.1459	2.5645	2.7373	1.5194	2.1507	2.1586		1.0942	1.0919	1.0926	4.7197
H12	3.6828	4.4201	4.1887	4.7742	4.3092	2.8332	2.5612	2.1671	2.5063	3.0733	1.0942		1.7662	1.7658	4.8872
H13	2.8871	3.3524	4.2768	4.5468	4.7572	2.8378	3.0740	2.1656	3.0662	2.5248	1.0919	1.7662		1.7704	4.9725
H14	4.2697	4.5087	4.6868	4.9068	4.8035	3.5052	3.7471	2.1654	2.4879	2.4926	1.0926	1.7658	1.7704		5.6044
H15	2.9269	3.1692	1.0909	1.7684	1.7748	2.1704	2.4855	3.4815	3.6732	3.7904	4.7197	4.8872	4.9725	5.6044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.091	S1	C6	H7	102.603
S1	C6	C8	112.778	H2	S1	C6	95.754
C3	C6	H7	109.069	C3	C6	C8	112.087
H4	C3	H5	107.644	H4	C3	C6	110.710
H4	C3	H15	108.038	H5	C3	C6	110.385
H5	C3	H15	108.597	C6	C3	H15	111.348
C6	C8	H9	107.390	C6	C8	H10	108.721
C6	C8	C11	114.647	H7	C6	C8	108.713
C8	C11	H12	110.982	C8	C11	H13	111.001
C8	C11	H14	110.938	H9	C8	H10	106.046
H9	C8	C11	109.500	H10	C8	C11	110.154
H12	C11	H13	107.791	H12	C11	H14	107.710
H13	C11	H14	108.281

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

using model chemistry: B1B95/6-31G*

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	-0.087
2	H	0.101
3	C	-0.478
4	H	0.163
5	H	0.167
6	C	-0.298
7	H	0.195
8	C	-0.283
9	H	0.161
10	H	0.156
11	C	-0.493
12	H	0.158
13	H	0.190
14	H	0.163
15	H	0.186

	x	y	z	Total
	-0.584	1.638	0.537	1.820
CHELPG
AIM
ESP

	x	y	z
x	9.088	-0.440	0.202
y	-0.440	9.288	-0.147
z	0.202	-0.147	7.789

<r²>	186.635
(<r²>)^1/2	13.661

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

using model chemistry: B1B95/6-31G*

States and conformations

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