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	hartrees
Energy at 0K	-38.714230
Energy at 298.15K	-38.724840
Nuclear repulsion energy	104.267990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3017	35.90
2	A	3092	3013	39.07
3	A	3067	2988	85.41
4	A	3060	2982	39.42
5	A	3031	2954	9.16
6	A	3009	2932	12.67
7	A	2986	2910	30.09
8	A	2979	2903	64.68
9	A	2964	2888	31.39
10	A	2467	2404	32.61
11	A	1531	1492	7.96
12	A	1518	1479	9.06
13	A	1518	1479	3.22
14	A	1512	1473	12.86
15	A	1504	1466	1.54
16	A	1431	1395	16.48
17	A	1429	1393	1.80
18	A	1379	1344	2.05
19	A	1324	1290	12.42
20	A	1312	1279	4.47
21	A	1267	1235	5.86
22	A	1184	1154	2.06
23	A	1124	1095	2.89
24	A	1118	1089	11.22
25	A	1033	1006	0.40
26	A	1015	989	9.34
27	A	978	953	5.86
28	A	852	830	1.83
29	A	830	808	9.55
30	A	789	768	9.58
31	A	560	546	10.60
32	A	447	435	0.50
33	A	364	354	0.84
34	A	317	309	1.11
35	A	242	235	0.24
36	A	225	220	0.31
37	A	204	199	1.53
38	A	174	169	20.82
39	A	108	105	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	-0.774	1.759	-0.061
H2	-1.106	1.624	1.286
C3	-1.716	-0.951	-0.025
H4	-1.921	-0.919	1.054
H5	-1.570	-2.004	-0.309
C6	-0.454	-0.128	-0.372
H7	-0.283	-0.145	-1.457
C8	0.815	-0.633	0.366
H9	0.862	-1.726	0.224
H10	0.690	-0.466	1.447
C11	2.141	0.003	-0.119
H12	2.307	-0.199	-1.187
H13	2.130	1.089	0.022
H14	2.994	-0.409	0.437
H15	-2.597	-0.567	-0.552

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3935	2.8691	3.1195	3.8545	1.9390	2.4115	2.9031	3.8606	3.0613	3.4043	3.8207	2.9819	4.3765	2.9958
H2	1.3935		2.9527	2.6801	3.9898	2.4980	3.3655	3.1025	4.0271	2.7602	3.8915	4.5918	3.5148	4.6547	3.2249
C3	2.8691	2.9527		1.0992	1.1006	1.5459	2.1799	2.5802	2.7030	2.8624	3.9741	4.2540	4.3539	4.7636	1.0954
H4	3.1195	2.6801	1.0992		1.7773	2.1935	3.0963	2.8351	3.0135	2.6791	4.3271	4.8387	4.6377	4.9798	1.7777
H5	3.8545	3.9898	1.1006	1.7773		2.1840	2.5359	2.8323	2.5048	3.2495	4.2230	4.3654	4.8342	4.8919	1.7824
C6	1.9390	2.4980	1.5459	2.1935	2.1840		1.0985	1.5522	2.1544	2.1759	2.6108	2.8796	2.8836	3.5532	2.1944
H7	2.4115	3.3655	2.1799	3.0963	2.5359	1.0985		2.1832	2.5764	3.0801	2.7732	2.6048	3.0881	3.7947	2.5196
C8	2.9031	3.1025	2.5802	2.8351	2.8323	1.5522	2.1832		1.1034	1.1014	1.5484	2.1967	2.1941	2.1922	3.5330
H9	3.8606	4.0271	2.7030	3.0135	2.5048	2.1544	2.5764	1.1034		1.7644	2.1776	2.5319	3.0945	2.5153	3.7287
H10	3.0613	2.7602	2.8624	2.6791	3.2495	2.1759	3.0801	1.1014	1.7644		2.1856	3.1023	2.5540	2.5166	3.8485
C11	3.4043	3.8915	3.9741	4.3271	4.2230	2.6108	2.7732	1.5484	2.1776	2.1856		1.0998	1.0960	1.0983	4.7913
H12	3.8207	4.5918	4.2540	4.8387	4.3654	2.8796	2.6048	2.1967	2.5319	3.1023	1.0998		1.7761	1.7758	4.9579
H13	2.9819	3.5148	4.3539	4.6377	4.8342	2.8836	3.0881	2.1941	3.0945	2.5540	1.0960	1.7761		1.7791	5.0414
H14	4.3765	4.6547	4.7636	4.9798	4.8919	3.5532	3.7947	2.1922	2.5153	2.5166	1.0983	1.7758	1.7791		5.6797
H15	2.9958	3.2249	1.0954	1.7777	1.7824	2.1944	2.5196	3.5330	3.7287	3.8485	4.7913	4.9579	5.0414	5.6797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.327	S1	C6	H7	101.494
S1	C6	C8	112.044	H2	S1	C6	95.718
C3	C6	H7	109.892	C3	C6	C8	112.784
H4	C3	H5	107.788	H4	C3	C6	110.922
H4	C3	H15	108.200	H5	C3	C6	110.091
H5	C3	H15	108.518	C6	C3	H15	111.216
C6	C8	H9	107.227	C6	C8	H10	108.986
C6	C8	C11	114.710	H7	C6	C8	109.718
C8	C11	H12	110.962	C8	C11	H13	110.973
C8	C11	H14	110.694	H9	C8	H10	106.311
H9	C8	C11	109.253	H10	C8	C11	109.991
H12	C11	H13	107.972	H12	C11	H14	107.777
H13	C11	H14	108.341

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	0.021
2	H	0.036
3	C	-0.439
4	H	0.143
5	H	0.145
6	C	-0.331
7	H	0.173
8	C	-0.167
9	H	0.131
10	H	0.129
11	C	-0.459
12	H	0.137
13	H	0.162
14	H	0.146
15	H	0.173

	x	y	z	Total
	0.154	-1.992	0.639	2.098
CHELPG
AIM
ESP

	x	y	z
x	9.885	-0.421	-0.214
y	-0.421	11.042	0.215
z	-0.214	0.215	8.773

<r²>	143.916
(<r²>)^1/2	11.996

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)