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	hartrees
Energy at 0K	-556.641953
Energy at 298.15K	-556.652674
Nuclear repulsion energy	235.590499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3006	21.56
2	A	3134	3002	22.20
3	A	3111	2980	44.79
4	A	3103	2972	33.28
5	A	3064	2935	26.69
6	A	3049	2921	11.98
7	A	3047	2919	16.75
8	A	3042	2914	30.84
9	A	3021	2894	24.27
10	A	2660	2549	21.38
11	A	1539	1475	4.69
12	A	1527	1463	5.48
13	A	1526	1462	4.00
14	A	1523	1459	6.76
15	A	1511	1448	0.96
16	A	1441	1380	7.62
17	A	1439	1378	0.25
18	A	1398	1340	2.06
19	A	1345	1289	13.44
20	A	1325	1269	2.26
21	A	1289	1235	4.46
22	A	1193	1143	1.25
23	A	1134	1086	12.53
24	A	1127	1080	1.73
25	A	1039	996	0.03
26	A	1018	976	7.27
27	A	981	940	3.62
28	A	885	847	6.48
29	A	853	817	4.89
30	A	798	765	7.33
31	A	599	574	6.15
32	A	457	437	0.48
33	A	378	362	0.88
34	A	332	318	1.23
35	A	256	245	0.20
36	A	234	224	0.65
37	A	219	210	1.88
38	A	197	189	18.17
39	A	113	108	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.001	-1.208	-0.007
H2	1.221	-1.001	1.311
C3	1.194	1.588	-0.014
H4	1.389	1.634	1.064
H5	0.764	2.551	-0.316
C6	0.228	0.447	-0.346
H7	0.076	0.414	-1.433
C8	-1.137	0.625	0.338
H9	-1.470	1.655	0.141
H10	-1.001	0.555	1.427
C11	-2.224	-0.350	-0.118
H12	-2.405	-0.261	-1.197
H13	-1.939	-1.386	0.089
H14	-3.170	-0.146	0.395
H15	2.152	1.460	-0.527

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3525	2.8028	3.0624	3.7800	1.8588	2.3498	2.8382	3.7852	3.0287	3.3392	3.7304	2.9475	4.3231	2.9524
H2	1.3525		2.9082	2.6517	3.9336	2.4148	3.2930	3.0254	3.9578	2.7148	3.7862	4.4706	3.4106	4.5662	3.2095
C3	2.8028	2.9082		1.0970	1.0977	1.5311	2.1545	2.5469	2.6692	2.8219	3.9307	4.2157	4.3214	4.7136	1.0935
H4	3.0624	2.6517	1.0970		1.7712	2.1789	3.0744	2.8160	3.0047	2.6480	4.2888	4.8066	4.5997	4.9400	1.7725
H5	3.7800	3.9336	1.0977	1.7712		2.1714	2.5084	2.7842	2.4494	3.1840	4.1696	4.3277	4.7934	4.8222	1.7782
C6	1.8588	2.4148	1.5311	2.1789	2.1714		1.0978	1.5378	2.1397	2.1603	2.5885	2.8562	2.8721	3.5281	2.1818
H7	2.3498	3.2930	2.1545	3.0744	2.5084	1.0978		2.1576	2.5313	3.0593	2.7571	2.5820	3.1011	3.7672	2.4954
C8	2.8382	3.0254	2.5469	2.8160	2.7842	1.5378	2.1576		1.1001	1.0992	1.5301	2.1795	2.1801	2.1746	3.5021
H9	3.7852	3.9578	2.6692	3.0047	2.4494	2.1397	2.5313	1.1001		1.7564	2.1583	2.5174	3.0781	2.4898	3.6877
H10	3.0287	2.7148	2.8219	2.6480	3.1840	2.1603	3.0593	1.0992	1.7564		2.1685	3.0856	2.5376	2.5016	3.8180
C11	3.3392	3.7862	3.9307	4.2888	4.1696	2.5885	2.7571	1.5301	2.1583	2.1685		1.0972	1.0942	1.0957	4.7532
H12	3.7304	4.4706	4.2157	4.8066	4.3277	2.8562	2.5820	2.1795	2.5174	3.0856	1.0972		1.7706	1.7702	4.9172
H13	2.9475	3.4106	4.3214	4.5997	4.7934	2.8721	3.1011	2.1801	3.0781	2.5376	1.0942	1.7706		1.7742	5.0220
H14	4.3231	4.5662	4.7136	4.9400	4.8222	3.5281	3.7672	2.1746	2.4898	2.5016	1.0957	1.7702	1.7742		5.6348
H15	2.9524	3.2095	1.0935	1.7725	1.7782	2.1818	2.4954	3.5021	3.6877	3.8180	4.7532	4.9172	5.0220	5.6348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.179	S1	C6	H7	102.187
S1	C6	C8	113.021	H2	S1	C6	96.249
C3	C6	H7	108.967	C3	C6	C8	112.177
H4	C3	H5	107.612	H4	C3	C6	110.926
H4	C3	H15	108.030	H5	C3	C6	110.295
H5	C3	H15	108.485	C6	C3	H15	111.367
C6	C8	H9	107.246	C6	C8	H10	108.872
C6	C8	C11	115.069	H7	C6	C8	108.753
C8	C11	H12	111.034	C8	C11	H13	111.259
C8	C11	H14	110.733	H9	C8	H10	105.999
H9	C8	C11	109.196	H10	C8	C11	110.041
H12	C11	H13	107.797	H12	C11	H14	107.654
H13	C11	H14	108.220

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	S	-0.094
2	H	0.088
3	C	-0.434
4	H	0.146
5	H	0.148
6	C	-0.234
7	H	0.168
8	C	-0.235
9	H	0.138
10	H	0.135
11	C	-0.447
12	H	0.140
13	H	0.173
14	H	0.143
15	H	0.166

	x	y	z	Total
	-0.622	1.619	0.536	1.815
CHELPG
AIM
ESP

	x	y	z
x	9.159	-0.496	0.210
y	-0.496	9.380	-0.162
z	0.210	-0.162	7.831

<r²>	190.186
(<r²>)^1/2	13.791

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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