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	hartrees
Energy at 0K	-38.780742
Energy at 298.15K	-38.791372
Nuclear repulsion energy	105.124682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3009	36.60
2	A	3103	3008	31.80
3	A	3077	2983	71.34
4	A	3069	2975	45.46
5	A	3036	2943	27.66
6	A	3020	2928	5.56
7	A	3014	2922	26.70
8	A	3007	2915	59.44
9	A	2992	2900	26.20
10	A	2615	2535	13.77
11	A	1519	1473	5.34
12	A	1507	1460	9.24
13	A	1505	1459	1.77
14	A	1501	1455	8.80
15	A	1491	1445	1.04
16	A	1418	1374	9.19
17	A	1415	1372	0.24
18	A	1376	1334	1.61
19	A	1324	1284	15.13
20	A	1303	1263	1.57
21	A	1268	1230	5.38
22	A	1173	1137	1.47
23	A	1113	1079	12.69
24	A	1107	1073	1.27
25	A	1017	986	0.12
26	A	999	968	5.71
27	A	961	932	3.44
28	A	871	844	5.63
29	A	838	812	4.55
30	A	781	757	6.46
31	A	595	577	5.75
32	A	445	431	0.36
33	A	369	358	0.73
34	A	323	313	1.04
35	A	247	240	0.14
36	A	228	221	0.65
37	A	211	205	2.12
38	A	193	187	13.98
39	A	108	105	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	-0.755	1.724	-0.055
H2	-1.060	1.598	1.266
C3	-1.716	-0.925	-0.026
H4	-1.926	-0.900	1.052
H5	-1.568	-1.977	-0.312
C6	-0.460	-0.096	-0.361
H7	-0.292	-0.126	-1.448
C8	0.803	-0.631	0.356
H9	0.838	-1.721	0.194
H10	0.685	-0.486	1.441
C11	2.131	-0.007	-0.117
H12	2.292	-0.186	-1.190
H13	2.142	1.076	0.049
H14	2.980	-0.445	0.423
H15	-2.597	-0.543	-0.552

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3614	2.8189	3.0793	3.7983	1.8694	2.3618	2.8537	3.8034	3.0323	3.3659	3.7705	2.9701	4.3456	2.9638
H2	1.3614		2.9097	2.6520	3.9406	2.4246	3.3055	3.0447	3.9706	2.7241	3.8308	4.5220	3.4655	4.6056	3.2020
C3	2.8189	2.9097		1.0988	1.0999	1.5422	2.1655	2.5648	2.6838	2.8478	3.9566	4.2382	4.3471	4.7423	1.0954
H4	3.0793	2.6520	1.0988		1.7750	2.1896	3.0855	2.8295	3.0083	2.6724	4.3161	4.8298	4.6327	4.9676	1.7754
H5	3.7983	3.9406	1.0999	1.7750		2.1836	2.5190	2.8068	2.4714	3.2203	4.1956	4.3444	4.8183	4.8553	1.7816
C6	1.8694	2.4246	1.5422	2.1896	2.1836		1.0996	1.5480	2.1523	2.1705	2.6042	2.8748	2.8831	3.5459	2.1920
H7	2.3618	3.3055	2.1655	3.0855	2.5190	1.0996		2.1696	2.5524	3.0703	2.7668	2.5968	3.0995	3.7827	2.5082
C8	2.8537	3.0447	2.5648	2.8295	2.8068	1.5480	2.1696		1.1020	1.1007	1.5421	2.1917	2.1915	2.1863	3.5207
H9	3.8034	3.9706	2.6838	3.0083	2.4714	2.1523	2.5524	1.1020		1.7611	2.1699	2.5270	3.0896	2.5043	3.7072
H10	3.0323	2.7241	2.8478	2.6724	3.2203	2.1705	3.0703	1.1007	1.7611		2.1791	3.0969	2.5498	2.5109	3.8406
C11	3.3659	3.8308	3.9566	4.3161	4.1956	2.6042	2.7668	1.5421	2.1699	2.1791		1.0992	1.0957	1.0978	4.7787
H12	3.7705	4.5220	4.2382	4.8298	4.3444	2.8748	2.5968	2.1917	2.5270	3.0969	1.0992		1.7745	1.7732	4.9431
H13	2.9701	3.4655	4.3471	4.6327	4.8183	2.8831	3.0995	2.1915	3.0896	2.5498	1.0957	1.7745		1.7768	5.0443
H14	4.3456	4.6056	4.7423	4.9676	4.8553	3.5459	3.7827	2.1863	2.5043	2.5109	1.0978	1.7732	1.7768		5.6632
H15	2.9638	3.2020	1.0954	1.7754	1.7816	2.1920	2.5082	3.5207	3.7072	3.8406	4.7787	4.9431	5.0443	5.6632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.071	S1	C6	H7	102.281
S1	C6	C8	112.908	H2	S1	C6	95.987
C3	C6	H7	108.960	C3	C6	C8	112.195
H4	C3	H5	107.663	H4	C3	C6	110.895
H4	C3	H15	108.027	H5	C3	C6	110.355
H5	C3	H15	108.495	C6	C3	H15	111.285
C6	C8	H9	107.421	C6	C8	H10	108.890
C6	C8	C11	114.863	H7	C6	C8	108.885
C8	C11	H12	111.042	C8	C11	H13	111.240
C8	C11	H14	110.695	H9	C8	H10	106.167
H9	C8	C11	109.164	H10	C8	C11	109.955
H12	C11	H13	107.898	H12	C11	H14	107.624
H13	C11	H14	108.202

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

using model chemistry: B3LYP/CEP-121G*

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	-0.144
2	H	0.095
3	C	-0.521
4	H	0.155
5	H	0.159
6	C	-0.137
7	H	0.173
8	C	-0.240
9	H	0.149
10	H	0.145
11	C	-0.518
12	H	0.151
13	H	0.176
14	H	0.167
15	H	0.190

	x	y	z	Total
	0.132	-1.643	0.479	1.716
CHELPG
AIM
ESP

	x	y	z
x	10.394	-0.321	-0.129
y	-0.321	10.946	0.160
z	-0.129	0.160	8.819

<r²>	141.680
(<r²>)^1/2	11.903

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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