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	hartrees
Energy at 0K	-556.640748
Energy at 298.15K	-556.651377
HF Energy	-556.640748
Nuclear repulsion energy	236.311182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3019	22.60
2	A	3059	3013	23.78
3	A	3042	2995	46.72
4	A	3034	2987	32.91
5	A	2996	2950	25.95
6	A	2978	2933	11.87
7	A	2977	2931	26.45
8	A	2971	2926	39.04
9	A	2955	2909	25.32
10	A	2622	2581	4.55
11	A	1479	1456	4.46
12	A	1468	1446	7.39
13	A	1467	1444	3.17
14	A	1462	1440	8.05
15	A	1449	1427	1.02
16	A	1382	1361	9.15
17	A	1380	1359	0.89
18	A	1347	1327	1.79
19	A	1302	1282	10.45
20	A	1283	1263	2.37
21	A	1246	1227	5.46
22	A	1156	1138	1.69
23	A	1097	1080	8.67
24	A	1094	1077	1.18
25	A	1010	994	0.12
26	A	986	971	5.31
27	A	954	939	3.33
28	A	862	849	3.65
29	A	825	813	4.15
30	A	776	765	6.60
31	A	577	568	5.14
32	A	450	444	0.24
33	A	371	365	0.41
34	A	327	322	0.76
35	A	248	245	0.08
36	A	227	223	0.32
37	A	211	207	3.42
38	A	195	192	9.53
39	A	102	100	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.983	-1.212	-0.006
H2	1.201	-0.997	1.309
C3	1.207	1.574	-0.015
H4	1.402	1.608	1.063
H5	0.785	2.542	-0.311
C6	0.230	0.448	-0.348
H7	0.077	0.411	-1.433
C8	-1.128	0.635	0.339
H9	-1.453	1.666	0.143
H10	-0.986	0.559	1.425
C11	-2.215	-0.336	-0.118
H12	-2.393	-0.244	-1.196
H13	-1.927	-1.371	0.086
H14	-3.160	-0.135	0.395
H15	2.162	1.436	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3498	2.7947	3.0452	3.7714	1.8541	2.3433	2.8258	3.7737	3.0099	3.3175	3.7079	2.9152	4.2998	2.9450
H2	1.3498		2.8915	2.6248	3.9142	2.4026	3.2809	3.0047	3.9367	2.6864	3.7603	4.4446	3.3784	4.5384	3.1962
C3	2.7947	2.8915		1.0958	1.0970	1.5273	2.1548	2.5419	2.6669	2.8122	3.9206	4.2026	4.3014	4.7076	1.0925
H4	3.0452	2.6248	1.0958		1.7720	2.1701	3.0697	2.8063	3.0007	2.6326	4.2732	4.7893	4.5727	4.9293	1.7715
H5	3.7714	3.9142	1.0970	1.7720		2.1666	2.5106	2.7787	2.4462	3.1745	4.1620	4.3181	4.7772	4.8197	1.7793
C6	1.8541	2.4026	1.5273	2.1701	2.1666		1.0973	1.5335	2.1353	2.1521	2.5783	2.8427	2.8546	3.5197	2.1770
H7	2.3433	3.2809	2.1548	3.0697	2.5106	1.0973		2.1546	2.5301	3.0528	2.7460	2.5662	3.0819	3.7578	2.4937
C8	2.8258	3.0047	2.5419	2.8063	2.7787	1.5335	2.1546		1.0992	1.0980	1.5272	2.1741	2.1733	2.1735	3.4954
H9	3.7737	3.9367	2.6669	3.0007	2.4462	2.1353	2.5301	1.0992		1.7571	2.1582	2.5147	3.0743	2.4939	3.6842
H10	3.0099	2.6864	2.8122	2.6326	3.1745	2.1521	3.0528	1.0980	1.7571		2.1668	3.0814	2.5306	2.5042	3.8061
C11	3.3175	3.7603	3.9206	4.2732	4.1620	2.5783	2.7460	1.5272	2.1582	2.1668		1.0963	1.0935	1.0946	4.7399
H12	3.7079	4.4446	4.2026	4.7893	4.3181	2.8427	2.5662	2.1741	2.5147	3.0814	1.0963		1.7697	1.7702	4.9006
H13	2.9152	3.3784	4.3014	4.5727	4.7772	2.8546	3.0819	2.1733	3.0743	2.5306	1.0935	1.7697		1.7739	4.9971
H14	4.2998	4.5384	4.7076	4.9293	4.8197	3.5197	3.7578	2.1735	2.4939	2.5042	1.0946	1.7702	1.7739		5.6254
H15	2.9450	3.1962	1.0925	1.7715	1.7793	2.1770	2.4937	3.4954	3.6842	3.8061	4.7399	4.9006	4.9971	5.6254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.113	S1	C6	H7	102.051
S1	C6	C8	112.718	H2	S1	C6	95.881
C3	C6	H7	109.274	C3	C6	C8	112.296
H4	C3	H5	107.828	H4	C3	C6	110.568
H4	C3	H15	108.094	H5	C3	C6	110.222
H5	C3	H15	108.709	C6	C3	H15	111.317
C6	C8	H9	107.253	C6	C8	H10	108.604
C6	C8	C11	114.786	H7	C6	C8	108.837
C8	C11	H12	110.860	C8	C11	H13	110.969
C8	C11	H14	110.914	H9	C8	H10	106.203
H9	C8	C11	109.437	H10	C8	C11	110.177
H12	C11	H13	107.835	H12	C11	H14	107.802
H13	C11	H14	108.333

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

using model chemistry: B97D3/aug-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	-0.416
2	H	0.051
3	C	-0.673
4	H	0.162
5	H	0.133
6	C	0.465
7	H	0.119
8	C	-0.103
9	H	0.109
10	H	0.140
11	C	-0.602
12	H	0.133
13	H	0.224
14	H	0.094
15	H	0.163

	x	y	z	Total
	-0.628	1.553	0.347	1.711
CHELPG
AIM
ESP

	x	y	z
x	12.271	-0.155	0.082
y	-0.155	12.027	-0.092
z	0.082	-0.092	9.806

<r²>	189.263
(<r²>)^1/2	13.757

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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