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	hartrees
Energy at 0K	-556.540748
Energy at 298.15K	-556.551381
HF Energy	-556.540748
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3027	25.74
2	A	3083	3023	25.54
3	A	3061	3001	51.15
4	A	3052	2992	38.11
5	A	3011	2952	31.40
6	A	2994	2935	7.37
7	A	2991	2933	27.69
8	A	2985	2926	41.66
9	A	2965	2907	27.23
10	A	2620	2569	25.48
11	A	1511	1481	4.19
12	A	1499	1470	4.89
13	A	1498	1468	5.64
14	A	1495	1465	5.64
15	A	1481	1452	0.86
16	A	1410	1382	7.75
17	A	1407	1380	0.22
18	A	1369	1343	2.02
19	A	1319	1293	12.74
20	A	1299	1273	2.74
21	A	1264	1239	4.78
22	A	1170	1147	1.31
23	A	1112	1090	12.11
24	A	1106	1085	2.06
25	A	1022	1002	0.04
26	A	997	977	7.13
27	A	964	945	3.89
28	A	873	856	6.14
29	A	835	818	4.73
30	A	785	770	7.70
31	A	581	570	6.63
32	A	453	444	0.42
33	A	377	369	0.85
34	A	330	324	1.40
35	A	256	251	0.12
36	A	230	225	0.91
37	A	216	212	5.83
38	A	198	194	13.69
39	A	104	102	0.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.984	-1.218	-0.006
H2	1.171	-1.003	1.319
C3	1.215	1.576	-0.012
H4	1.406	1.610	1.072
H5	0.795	2.550	-0.308
C6	0.233	0.449	-0.352
H7	0.080	0.418	-1.443
C8	-1.131	0.641	0.335
H9	-1.458	1.675	0.131
H10	-0.990	0.574	1.427
C11	-2.221	-0.336	-0.117
H12	-2.395	-0.254	-1.201
H13	-1.933	-1.374	0.099
H14	-3.171	-0.126	0.394
H15	2.175	1.436	-0.524

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3555	2.8029	3.0550	3.7846	1.8610	2.3574	2.8363	3.7885	3.0268	3.3259	3.7120	2.9228	4.3152	2.9546
H2	1.3555		2.9020	2.6345	3.9260	2.4044	3.2920	2.9947	3.9364	2.6770	3.7430	4.4307	3.3551	4.5254	3.2180
C3	2.8029	2.9020		1.1009	1.1018	1.5327	2.1623	2.5494	2.6786	2.8169	3.9334	4.2188	4.3148	4.7224	1.0974
H4	3.0550	2.6345	1.1009		1.7789	2.1796	3.0826	2.8147	3.0160	2.6346	4.2846	4.8058	4.5821	4.9427	1.7800
H5	3.7846	3.9260	1.1018	1.7789		2.1750	2.5184	2.7874	2.4562	3.1783	4.1787	4.3403	4.7958	4.8359	1.7869
C6	1.8610	2.4044	1.5327	2.1796	2.1750		1.1021	1.5391	2.1435	2.1622	2.5870	2.8502	2.8662	3.5321	2.1856
H7	2.3574	3.2920	2.1623	3.0826	2.5184	1.1021		2.1630	2.5344	3.0671	2.7609	2.5769	3.1048	3.7743	2.5037
C8	2.8363	2.9947	2.5494	2.8147	2.7874	1.5391	2.1630		1.1042	1.1033	1.5316	2.1814	2.1805	2.1803	3.5077
H9	3.7885	3.9364	2.6786	3.0160	2.4562	2.1435	2.5344	1.1042		1.7643	2.1656	2.5250	3.0858	2.5001	3.6995
H10	3.0268	2.6770	2.8169	2.6346	3.1783	2.1622	3.0671	1.1033	1.7643		2.1747	3.0936	2.5390	2.5133	3.8169
C11	3.3259	3.7430	3.9334	4.2846	4.1787	2.5870	2.7609	1.5316	2.1656	2.1747		1.1011	1.0981	1.0996	4.7574
H12	3.7120	4.4307	4.2188	4.8058	4.3403	2.8502	2.5769	2.1814	2.5250	3.0936	1.1011		1.7771	1.7786	4.9200
H13	2.9228	3.3551	4.3148	4.5821	4.7958	2.8662	3.1048	2.1805	3.0858	2.5390	1.0981	1.7771		1.7828	5.0157
H14	4.3152	4.5254	4.7224	4.9427	4.8359	3.5321	3.7743	2.1803	2.5001	2.5133	1.0996	1.7786	1.7828		5.6454
H15	2.9546	3.2180	1.0974	1.7800	1.7869	2.1856	2.5037	3.5077	3.6995	3.8169	4.7574	4.9200	5.0157	5.6454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.208	S1	C6	H7	102.572
S1	C6	C8	113.136	H2	S1	C6	95.794
C3	C6	H7	108.754	C3	C6	C8	112.136
H4	C3	H5	107.660	H4	C3	C6	110.587
H4	C3	H15	108.065	H5	C3	C6	110.369
H5	C3	H15	108.587	C6	C3	H15	111.454
C6	C8	H9	107.346	C6	C8	H10	108.669
C6	C8	C11	115.085	H7	C6	C8	108.486
C8	C11	H12	110.854	C8	C11	H13	110.996
C8	C11	H14	110.961	H9	C8	H10	106.012
H9	C8	C11	109.167	H10	C8	C11	110.145
H12	C11	H13	107.824	H12	C11	H14	107.754
H13	C11	H14	108.320

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

using model chemistry: B97D3/6-31G*

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	-0.098
2	H	0.093
3	C	-0.445
4	H	0.150
5	H	0.152
6	C	-0.242
7	H	0.173
8	C	-0.247
9	H	0.143
10	H	0.140
11	C	-0.458
12	H	0.145
13	H	0.177
14	H	0.147
15	H	0.171

	x	y	z	Total
	-0.624	1.623	0.531	1.818
CHELPG
AIM
ESP

	x	y	z
x	9.389	-0.470	0.183
y	-0.470	9.609	-0.150
z	0.183	-0.150	7.949

<r²>	189.772
(<r²>)^1/2	13.776

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

using model chemistry: B97D3/6-31G*

States and conformations

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