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	hartrees
Energy at 0K	-556.525734
Energy at 298.15K	-556.536289
Nuclear repulsion energy	233.348785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3031	22.42
2	A	3041	3025	24.47
3	A	3021	3005	48.68
4	A	3013	2997	35.19
5	A	2975	2959	29.23
6	A	2961	2945	20.32
7	A	2958	2943	13.76
8	A	2954	2938	43.30
9	A	2932	2916	29.22
10	A	2577	2563	13.37
11	A	1476	1468	5.84
12	A	1465	1458	7.90
13	A	1464	1456	6.01
14	A	1461	1454	7.81
15	A	1447	1439	1.07
16	A	1379	1372	10.14
17	A	1377	1370	0.12
18	A	1336	1329	2.31
19	A	1290	1283	12.22
20	A	1271	1264	2.69
21	A	1237	1230	6.26
22	A	1142	1136	1.40
23	A	1087	1081	10.65
24	A	1078	1072	1.87
25	A	993	988	0.14
26	A	976	971	5.61
27	A	942	937	4.46
28	A	848	843	5.28
29	A	810	806	5.99
30	A	771	767	7.18
31	A	559	556	7.48
32	A	442	440	0.37
33	A	367	365	0.74
34	A	322	320	0.95
35	A	251	250	0.26
36	A	228	227	1.13
37	A	208	207	3.52
38	A	197	196	14.42
39	A	110	110	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	1.024	-1.216	-0.007
H2	1.259	-0.997	1.316
C3	1.190	1.614	-0.016
H4	1.389	1.665	1.069
H5	0.748	2.579	-0.321
C6	0.224	0.457	-0.346
H7	0.074	0.415	-1.440
C8	-1.154	0.621	0.342
H9	-1.495	1.656	0.144
H10	-1.018	0.548	1.438
C11	-2.245	-0.367	-0.120
H12	-2.431	-0.273	-1.204
H13	-1.953	-1.408	0.084
H14	-3.196	-0.168	0.400
H15	2.153	1.492	-0.533

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3622	2.8345	3.0973	3.8176	1.8848	2.3695	2.8708	3.8228	3.0615	3.3796	3.7761	2.9841	4.3677	2.9810
H2	1.3622		2.9311	2.6765	3.9653	2.4384	3.3155	3.0637	3.9986	2.7543	3.8388	4.5266	3.4642	4.6230	3.2274
C3	2.8345	2.9311		1.1035	1.1046	1.5428	2.1706	2.5706	2.6896	2.8501	3.9664	4.2528	4.3608	4.7526	1.1001
H4	3.0973	2.6765	1.1035		1.7824	2.1953	3.0962	2.8436	3.0283	2.6796	4.3302	4.8497	4.6458	4.9835	1.7831
H5	3.8176	3.9653	1.1046	1.7824		2.1857	2.5274	2.8087	2.4691	3.2146	4.2039	4.3611	4.8322	4.8601	1.7887
C6	1.8848	2.4384	1.5428	2.1953	2.1857		1.1048	1.5495	2.1524	2.1759	2.6129	2.8845	2.8985	3.5565	2.1972
H7	2.3695	3.3155	2.1706	3.0962	2.5274	1.1048		2.1740	2.5514	3.0806	2.7804	2.6085	3.1226	3.7975	2.5112
C8	2.8708	3.0637	2.5706	2.8436	2.8087	1.5495	2.1740		1.1072	1.1060	1.5427	2.1960	2.1960	2.1902	3.5303
H9	3.8228	3.9986	2.6896	3.0283	2.4691	2.1524	2.5514	1.1072		1.7679	2.1734	2.5333	3.0987	2.5076	3.7136
H10	3.0615	2.7543	2.8501	2.6796	3.2146	2.1759	3.0806	1.1060	1.7679		2.1837	3.1064	2.5562	2.5165	3.8514
C11	3.3796	3.8388	3.9664	4.3302	4.2039	2.6129	2.7804	1.5427	2.1734	2.1837		1.1039	1.1009	1.1023	4.7928
H12	3.7761	4.5266	4.2528	4.8497	4.3611	2.8845	2.6085	2.1960	2.5333	3.1064	1.1039		1.7820	1.7808	4.9581
H13	2.9841	3.4642	4.3608	4.6458	4.8322	2.8985	3.1226	2.1960	3.0987	2.5562	1.1009	1.7820		1.7848	5.0645
H14	4.3677	4.6230	4.7526	4.9835	4.8601	3.5565	3.7975	2.1902	2.5076	2.5165	1.1023	1.7808	1.7848		5.6785
H15	2.9810	3.2274	1.1001	1.7831	1.7887	2.1972	2.5112	3.5303	3.7136	3.8514	4.7928	4.9581	5.0645	5.6785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.184	S1	C6	H7	101.660
S1	C6	C8	113.062	H2	S1	C6	96.014
C3	C6	H7	109.015	C3	C6	C8	112.460
H4	C3	H5	107.646	H4	C3	C6	111.018
H4	C3	H15	108.030	H5	C3	C6	110.194
H5	C3	H15	108.454	C6	C3	H15	111.374
C6	C8	H9	107.053	C6	C8	H10	108.900
C6	C8	C11	115.345	H7	C6	C8	108.830
C8	C11	H12	111.064	C8	C11	H13	111.242
C8	C11	H14	110.697	H9	C8	H10	106.032
H9	C8	C11	109.105	H10	C8	C11	109.968
H12	C11	H13	107.845	H12	C11	H14	107.638
H13	C11	H14	108.212

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

using model chemistry: BLYP/6-31+G**

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	-0.060
2	H	0.054
3	C	-0.620
4	H	0.149
5	H	0.144
6	C	0.046
7	H	0.161
8	C	-0.220
9	H	0.134
10	H	0.140
11	C	-0.542
12	H	0.141
13	H	0.167
14	H	0.141
15	H	0.165

	x	y	z	Total
	-0.667	1.614	0.455	1.805
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	194.429
(<r²>)^1/2	13.944

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

using model chemistry: BLYP/6-31+G**

States and conformations

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