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	hartrees
Energy at 0K	-554.815567
Energy at 298.15K	-554.826207
Nuclear repulsion energy	239.796419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3029	8.40
2	A	3055	3022	11.13
3	A	3036	3003	16.57
4	A	3024	2991	18.44
5	A	2976	2944	16.46
6	A	2962	2930	20.98
7	A	2956	2924	25.46
8	A	2950	2918	2.35
9	A	2933	2901	16.22
10	A	2597	2569	1.75
11	A	1430	1415	7.79
12	A	1414	1399	11.90
13	A	1413	1398	5.94
14	A	1406	1391	14.33
15	A	1395	1380	1.60
16	A	1338	1323	19.44
17	A	1335	1320	8.45
18	A	1318	1303	3.33
19	A	1260	1246	8.37
20	A	1242	1228	0.19
21	A	1212	1198	3.10
22	A	1149	1137	2.16
23	A	1116	1104	1.14
24	A	1079	1067	5.82
25	A	1047	1035	1.86
26	A	969	959	8.32
27	A	935	925	4.58
28	A	848	839	2.54
29	A	839	830	6.23
30	A	760	752	9.25
31	A	616	609	2.42
32	A	451	446	0.27
33	A	368	364	0.72
34	A	320	317	1.18
35	A	250	247	0.08
36	A	227	225	0.85
37	A	221	218	0.87
38	A	184	182	13.17
39	A	121	120	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.912	-1.216	-0.005
H2	1.146	-0.975	1.312
C3	1.241	1.508	-0.011
H4	1.427	1.520	1.075
H5	0.859	2.502	-0.293
C6	0.242	0.439	-0.352
H7	0.088	0.406	-1.446
C8	-1.090	0.670	0.318
H9	-1.397	1.710	0.101
H10	-0.937	0.623	1.411
C11	-2.166	-0.290	-0.105
H12	-2.369	-0.204	-1.184
H13	-1.850	-1.325	0.091
H14	-3.109	-0.108	0.427
H15	2.202	1.341	-0.514

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3587	2.7431	2.9854	3.7291	1.8184	2.3210	2.7692	3.7278	2.9668	3.2157	3.6301	2.7652	4.1930	2.9084
H2	1.3587		2.8144	2.5212	3.8401	2.3631	3.2609	2.9485	3.8903	2.6265	3.6669	4.3792	3.2538	4.4316	3.1320
C3	2.7431	2.8144		1.1020	1.1018	1.5020	2.1454	2.4987	2.6473	2.7474	3.8532	4.1639	4.1937	4.6610	1.0975
H4	2.9854	2.5212	1.1020		1.7778	2.1469	3.0644	2.7625	2.9925	2.5503	4.1925	4.7419	4.4496	4.8626	1.7769
H5	3.7291	3.8401	1.1018	1.7778		2.1541	2.5131	2.7439	2.4229	3.1086	4.1208	4.3055	4.7046	4.8040	1.7889
C6	1.8184	2.3631	1.5020	2.1469	2.1541		1.1053	1.5094	2.1228	2.1295	2.5283	2.8150	2.7722	3.4841	2.1633
H7	2.3210	3.2609	2.1454	3.0644	2.5131	1.1053		2.1379	2.5097	3.0437	2.7136	2.5453	3.0191	3.7412	2.4924
C8	2.7692	2.9485	2.4987	2.7625	2.7439	1.5094	2.1379		1.1051	1.1054	1.5027	2.1577	2.1472	2.1665	3.4613
H9	3.7278	3.8903	2.6473	2.9925	2.4229	2.1228	2.5097	1.1051		1.7633	2.1526	2.5025	3.0689	2.5188	3.6692
H10	2.9668	2.6265	2.7474	2.5503	3.1086	2.1295	3.0437	1.1054	1.7633		2.1552	3.0778	2.5245	2.4945	3.7515
C11	3.2157	3.6669	3.8532	4.1925	4.1208	2.5283	2.7136	1.5027	2.1526	2.1552		1.1011	1.1004	1.0982	4.6804
H12	3.6301	4.3792	4.1639	4.7419	4.3055	2.8150	2.5453	2.1577	2.5025	3.0778	1.1011		1.7753	1.7758	4.8714
H13	2.7652	3.2538	4.1937	4.4496	4.7046	2.7722	3.0191	2.1472	3.0689	2.5245	1.1004	1.7753		1.7838	4.8877
H14	4.1930	4.4316	4.6610	4.8626	4.8040	3.4841	3.7412	2.1665	2.5188	2.4945	1.0982	1.7758	1.7838		5.5851
H15	2.9084	3.1320	1.0975	1.7769	1.7889	2.1633	2.4924	3.4613	3.6692	3.7515	4.6804	4.8714	4.8877	5.5851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.048	S1	C6	H7	102.337
S1	C6	C8	112.308	H2	S1	C6	95.012
C3	C6	H7	109.808	C3	C6	C8	112.144
H4	C3	H5	107.546	H4	C3	C6	110.122
H4	C3	H15	107.780	H5	C3	C6	110.698
H5	C3	H15	108.851	C6	C3	H15	111.707
C6	C8	H9	107.559	C6	C8	H10	108.064
C6	C8	C11	114.145	H7	C6	C8	108.716
C8	C11	H12	110.993	C8	C11	H13	110.195
C8	C11	H14	111.869	H9	C8	H10	105.822
H9	C8	C11	110.340	H10	C8	C11	110.526
H12	C11	H13	107.491	H12	C11	H14	107.693
H13	C11	H14	108.447

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

using model chemistry: LSDA/cc-pVTZ

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	-0.135
2	H	0.099
3	C	-0.334
4	H	0.114
5	H	0.113
6	C	-0.159
7	H	0.133
8	C	-0.201
9	H	0.114
10	H	0.115
11	C	-0.344
12	H	0.110
13	H	0.122
14	H	0.119
15	H	0.134

	x	y	z	Total
	-0.472	1.534	0.392	1.653
CHELPG
AIM
ESP

	x	y	z
x	11.297	-0.203	0.185
y	-0.203	11.235	-0.087
z	0.185	-0.087	9.289

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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