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	hartrees
Energy at 0K	-556.657638
Energy at 298.15K	-556.668380
Nuclear repulsion energy	235.669455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3013	20.01
2	A	3132	3010	21.32
3	A	3111	2989	42.30
4	A	3103	2981	31.88
5	A	3063	2943	24.32
6	A	3048	2928	6.07
7	A	3044	2925	21.52
8	A	3038	2919	32.61
9	A	3019	2901	22.82
10	A	2668	2563	14.71
11	A	1523	1464	4.20
12	A	1512	1452	4.80
13	A	1510	1451	4.92
14	A	1507	1448	5.85
15	A	1494	1436	0.86
16	A	1428	1372	7.40
17	A	1425	1369	0.34
18	A	1389	1335	1.83
19	A	1335	1283	12.90
20	A	1315	1264	2.27
21	A	1280	1230	4.68
22	A	1186	1140	1.27
23	A	1126	1082	11.74
24	A	1123	1079	1.99
25	A	1035	995	0.04
26	A	1012	972	7.36
27	A	976	938	3.65
28	A	878	844	6.14
29	A	849	815	5.21
30	A	795	763	7.35
31	A	597	573	6.08
32	A	456	439	0.45
33	A	378	363	0.93
34	A	332	319	1.31
35	A	258	248	0.21
36	A	234	225	1.13
37	A	218	210	4.99
38	A	205	197	13.90
39	A	112	108	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.001	-1.209	-0.007
H2	1.211	-1.007	1.312
C3	1.195	1.587	-0.014
H4	1.392	1.631	1.063
H5	0.764	2.551	-0.312
C6	0.228	0.448	-0.346
H7	0.077	0.413	-1.432
C8	-1.137	0.626	0.337
H9	-1.469	1.655	0.138
H10	-1.001	0.557	1.425
C11	-2.223	-0.350	-0.118
H12	-2.405	-0.261	-1.196
H13	-1.937	-1.385	0.088
H14	-3.168	-0.147	0.395
H15	2.150	1.462	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3504	2.8030	3.0603	3.7793	1.8592	2.3480	2.8382	3.7841	3.0293	3.3378	3.7292	2.9443	4.3204	2.9538
H2	1.3504		2.9136	2.6563	3.9362	2.4146	3.2908	3.0213	3.9549	2.7114	3.7771	4.4624	3.3981	4.5553	3.2191
C3	2.8030	2.9136		1.0959	1.0966	1.5305	2.1541	2.5466	2.6685	2.8203	3.9300	4.2155	4.3187	4.7126	1.0925
H4	3.0603	2.6563	1.0959		1.7695	2.1775	3.0728	2.8172	3.0069	2.6485	4.2887	4.8066	4.5971	4.9403	1.7706
H5	3.7793	3.9362	1.0966	1.7695		2.1700	2.5095	2.7819	2.4470	3.1790	4.1679	4.3276	4.7897	4.8204	1.7764
C6	1.8592	2.4146	1.5305	2.1775	2.1700		1.0972	1.5372	2.1379	2.1588	2.5879	2.8562	2.8697	3.5267	2.1806
H7	2.3480	3.2908	2.1541	3.0728	2.5095	1.0972		2.1569	2.5299	3.0576	2.7567	2.5829	3.0982	3.7664	2.4930
C8	2.8382	3.0213	2.5466	2.8172	2.7819	1.5372	2.1569		1.0992	1.0984	1.5295	2.1782	2.1783	2.1738	3.5007
H9	3.7841	3.9549	2.6685	3.0069	2.4470	2.1379	2.5299	1.0992		1.7548	2.1576	2.5157	3.0760	2.4903	3.6849
H10	3.0293	2.7114	2.8203	2.6485	3.1790	2.1588	3.0576	1.0984	1.7548		2.1676	3.0836	2.5368	2.5003	3.8164
C11	3.3378	3.7771	3.9300	4.2887	4.1679	2.5879	2.7567	1.5295	2.1576	2.1676		1.0961	1.0932	1.0946	4.7514
H12	3.7292	4.4624	4.2155	4.8066	4.3276	2.8562	2.5829	2.1782	2.5157	3.0836	1.0961		1.7686	1.7683	4.9157
H13	2.9443	3.3981	4.3187	4.5971	4.7897	2.8697	3.0982	2.1783	3.0760	2.5368	1.0932	1.7686		1.7725	5.0187
H14	4.3204	4.5553	4.7126	4.9403	4.8204	3.5267	3.7664	2.1738	2.4903	2.5003	1.0946	1.7683	1.7725		5.6325
H15	2.9538	3.2191	1.0925	1.7706	1.7764	2.1806	2.4930	3.5007	3.6849	3.8164	4.7514	4.9157	5.0187	5.6325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.194	S1	C6	H7	102.060
S1	C6	C8	113.021	H2	S1	C6	96.290
C3	C6	H7	109.005	C3	C6	C8	112.222
H4	C3	H5	107.623	H4	C3	C6	110.920
H4	C3	H15	108.015	H5	C3	C6	110.291
H5	C3	H15	108.488	C6	C3	H15	111.379
C6	C8	H9	107.201	C6	C8	H10	108.848
C6	C8	C11	115.101	H7	C6	C8	108.767
C8	C11	H12	111.040	C8	C11	H13	111.228
C8	C11	H14	110.779	H9	C8	H10	105.976
H9	C8	C11	109.231	H10	C8	C11	110.061
H12	C11	H13	107.776	H12	C11	H14	107.645
H13	C11	H14	108.229

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

using model chemistry: B3LYP/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	-0.058
2	H	0.055
3	C	-0.303
4	H	0.106
5	H	0.107
6	C	-0.210
7	H	0.131
8	C	-0.155
9	H	0.098
10	H	0.096
11	C	-0.321
12	H	0.101
13	H	0.131
14	H	0.101
15	H	0.123

	x	y	z	Total
	-0.621	1.603	0.531	1.799
CHELPG
AIM
ESP

	x	y	z
x	9.295	-0.474	0.205
y	-0.474	9.494	-0.162
z	0.205	-0.162	7.920

<r²>	190.057
(<r²>)^1/2	13.786

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

using model chemistry: B3LYP/6-31G**

States and conformations

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