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	hartrees
Energy at 0K	-552.417785
Energy at 298.15K	-552.428712
HF Energy	-551.988218
Nuclear repulsion energy	233.674690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3035	15.86
2	A	3171	3027	13.88
3	A	3155	3011	33.41
4	A	3147	3004	21.11
5	A	3127	2985	1.59
6	A	3106	2965	7.97
7	A	3087	2946	16.42
8	A	3076	2936	21.54
9	A	3067	2927	12.65
10	A	2459	2347	27.72
11	A	1611	1537	5.17
12	A	1599	1526	8.55
13	A	1596	1523	2.22
14	A	1593	1521	10.07
15	A	1580	1508	2.30
16	A	1496	1428	5.88
17	A	1492	1425	9.32
18	A	1428	1363	1.42
19	A	1391	1328	8.28
20	A	1377	1314	1.42
21	A	1329	1268	5.97
22	A	1230	1174	1.52
23	A	1170	1117	8.54
24	A	1141	1089	5.36
25	A	1057	1009	9.04
26	A	1047	999	2.10
27	A	999	953	2.96
28	A	888	847	5.95
29	A	860	820	6.19
30	A	825	788	11.05
31	A	589	562	5.97
32	A	467	445	0.39
33	A	380	362	1.17
34	A	335	320	1.10
35	A	268	256	0.13
36	A	246	234	5.58
37	A	229	219	9.42
38	A	225	215	12.52
39	A	123	118	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	1.008	-1.227	-0.007
H2	1.165	-1.004	1.340
C3	1.196	1.611	-0.008
H4	1.385	1.617	1.072
H5	0.767	2.580	-0.290
C6	0.212	0.481	-0.368
H7	0.054	0.449	-1.451
C8	-1.145	0.639	0.349
H9	-1.501	1.662	0.160
H10	-0.986	0.544	1.432
C11	-2.217	-0.371	-0.122
H12	-2.408	-0.247	-1.194
H13	-1.874	-1.394	0.054
H14	-3.157	-0.212	0.417
H15	2.148	1.477	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3748	2.8439	3.0650	3.8252	1.9186	2.4094	2.8719	3.8305	3.0304	3.3395	3.7470	2.8880	4.3085	2.9800
H2	1.3748		2.9417	2.6433	3.9572	2.4556	3.3371	3.0034	3.9507	2.6517	3.7393	4.4457	3.3235	4.4904	3.2570
C3	2.8439	2.9417		1.0965	1.0969	1.5407	2.1758	2.5591	2.7021	2.8234	3.9484	4.2240	4.2958	4.7382	1.0937
H4	3.0650	2.6433	1.0965		1.7791	2.1769	3.0820	2.8065	3.0262	2.6271	4.2840	4.7949	4.5519	4.9398	1.7786
H5	3.8252	3.9572	1.0969	1.7791		2.1726	2.5288	2.7978	2.4870	3.1911	4.2001	4.3456	4.7835	4.8674	1.7843
C6	1.9186	2.4556	1.5407	2.1769	2.1726		1.0950	1.5425	2.1465	2.1625	2.5860	2.8416	2.8360	3.5280	2.1835
H7	2.4094	3.3371	2.1758	3.0820	2.5288	1.0950		2.1707	2.5463	3.0657	2.7562	2.5709	3.0623	3.7734	2.5087
C8	2.8719	3.0034	2.5591	2.8065	2.7978	1.5425	2.1707		1.0993	1.0984	1.5471	2.1821	2.1801	2.1861	3.5094
H9	3.8305	3.9507	2.7021	3.0262	2.4870	2.1465	2.5463	1.0993		1.7698	2.1745	2.5105	3.0807	2.5146	3.7181
H10	3.0304	2.6517	2.8234	2.6271	3.1911	2.1625	3.0657	1.0984	1.7698		2.1832	3.0888	2.5377	2.5125	3.8127
C11	3.3395	3.7393	3.9484	4.2840	4.2001	2.5860	2.7562	1.5471	2.1745	2.1832		1.0960	1.0930	1.0953	4.7580
H12	3.7470	4.4457	4.2240	4.7949	4.3456	2.8416	2.5709	2.1821	2.5105	3.0888	1.0960		1.7771	1.7778	4.9165
H13	2.8880	3.3235	4.2958	4.5519	4.7835	2.8360	3.0623	2.1801	3.0807	2.5377	1.0930	1.7771		1.7819	4.9757
H14	4.3085	4.4904	4.7382	4.9398	4.8674	3.5280	3.7734	2.1861	2.5146	2.5125	1.0953	1.7778	1.7819		5.6475
H15	2.9800	3.2570	1.0937	1.7786	1.7843	2.1835	2.5087	3.5094	3.7181	3.8127	4.7580	4.9165	4.9757	5.6475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.110	S1	C6	H7	102.718
S1	C6	C8	111.683	H2	S1	C6	94.984
C3	C6	H7	110.124	C3	C6	C8	112.197
H4	C3	H5	108.403	H4	C3	C6	110.124
H4	C3	H15	108.602	H5	C3	C6	109.766
H5	C3	H15	109.081	C6	C3	H15	110.813
C6	C8	H9	107.499	C6	C8	H10	108.771
C6	C8	C11	113.648	H7	C6	C8	109.604
C8	C11	H12	110.131	C8	C11	H13	110.145
C8	C11	H14	110.482	H9	C8	H10	107.282
H9	C8	C11	109.343	H10	C8	C11	110.076
H12	C11	H13	108.555	H12	C11	H14	108.447
H13	C11	H14	109.032

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

using model chemistry: MP2/3-21G

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	ESP
1	S	0.026	-0.366
2	H	0.062	0.210
3	C	-0.509	-0.567
4	H	0.183	0.161
5	H	0.189	0.162
6	C	-0.448	0.079
7	H	0.229	0.163
8	C	-0.353	-0.114
9	H	0.194	0.056
10	H	0.184	0.074
11	C	-0.536	-0.155
12	H	0.179	0.044
13	H	0.212	0.042
14	H	0.182	0.057
15	H	0.205	0.154

	x	y	z	Total
	-0.714	1.801	0.679	2.053
CHELPG
AIM
ESP	-0.694	1.817	0.652	2.052

	x	y	z
x	8.013	-0.698	0.309
y	-0.698	8.693	-0.214
z	0.309	-0.214	7.492

<r²>	192.860
(<r²>)^1/2	13.887

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

using model chemistry: MP2/3-21G

States and conformations

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