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	hartrees
Energy at 0K	-550.353946
Energy at 298.15K	-550.364454
Nuclear repulsion energy	234.470888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3106	2.38
2	A	3478	3104	1.62
3	A	3478	3103	1.93
4	A	3468	3095	2.59
5	A	3432	3063	3.17
6	A	3362	3000	2.94
7	A	3327	2969	4.90
8	A	3309	2953	3.87
9	A	3302	2947	2.97
10	A	2955	2637	29.17
11	A	1699	1516	2.40
12	A	1689	1507	1.00
13	A	1683	1502	4.05
14	A	1681	1500	3.33
15	A	1672	1492	0.60
16	A	1571	1402	0.49
17	A	1567	1399	1.24
18	A	1512	1349	1.04
19	A	1455	1298	10.94
20	A	1430	1276	7.68
21	A	1388	1238	0.31
22	A	1282	1144	0.69
23	A	1225	1093	11.85
24	A	1192	1064	6.74
25	A	1113	993	0.46
26	A	1092	974	7.45
27	A	1060	946	3.62
28	A	1016	906	6.53
29	A	934	834	2.16
30	A	864	771	5.82
31	A	713	637	0.14
32	A	468	417	0.24
33	A	395	353	0.53
34	A	328	292	1.67
35	A	248	221	9.73
36	A	244	218	1.66
37	A	222	198	0.03
38	A	195	174	0.27
39	A	117	104	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.915	-1.260	-0.001
H2	1.059	-1.023	1.333
C3	1.304	1.542	-0.003
H4	1.490	1.565	1.082
H5	0.923	2.531	-0.306
C6	0.270	0.426	-0.364
H7	0.113	0.446	-1.459
C8	-1.112	0.714	0.326
H9	-1.418	1.747	0.081
H10	-0.986	0.663	1.422
C11	-2.227	-0.276	-0.116
H12	-2.443	-0.163	-1.189
H13	-1.903	-1.312	0.065
H14	-3.155	-0.091	0.447
H15	2.262	1.366	-0.516

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3623	2.8294	3.0800	3.8031	1.8414	2.3833	2.8481	3.8069	3.0561	3.2946	3.7267	2.8192	4.2581	2.9959
H2	1.3623		2.9029	2.6360	3.9160	2.3667	3.2933	2.9565	3.9207	2.6519	3.6675	4.3996	3.2342	4.4052	3.2515
C3	2.8294	2.9029		1.1014	1.1017	1.5637	2.1767	2.5747	2.7309	2.8372	3.9727	4.2838	4.2937	4.7692	1.1008
H4	3.0800	2.6360	1.1014		1.7838	2.2088	3.0992	2.8403	3.0813	2.6578	4.3174	4.8594	4.5636	4.9720	1.7854
H5	3.8031	3.9160	1.1017	1.7838		2.2044	2.5158	2.8001	2.4992	3.1815	4.2229	4.4004	4.7845	4.9055	1.7869
C6	1.8414	2.3667	1.5637	2.2088	2.2044		1.1061	1.5712	2.1895	2.1970	2.6056	2.8960	2.8156	3.5572	2.2076
H7	2.3833	3.2933	2.1767	3.0992	2.5158	1.1061		2.1814	2.5319	3.0916	2.7933	2.6415	3.0791	3.8210	2.5203
C8	2.8481	2.9565	2.5747	2.8403	2.8001	1.5712	2.1814		1.1047	1.1047	1.5548	2.1991	2.1906	2.1989	3.5375
H9	3.8069	3.9207	2.7309	3.0813	2.4992	2.1895	2.5319	1.1047		1.7773	2.1867	2.5123	3.0970	2.5541	3.7476
H10	3.0561	2.6519	2.8372	2.6578	3.1815	2.1970	3.0916	1.1047	1.7773		2.1873	3.1020	2.5656	2.4941	3.8471
C11	3.2946	3.6675	3.9727	4.3174	4.2229	2.6056	2.7933	1.5548	2.1867	2.1873		1.1007	1.1011	1.1005	4.7962
H12	3.7267	4.3996	4.2838	4.8594	4.4004	2.8960	2.6415	2.1991	2.5123	3.1020	1.1007		1.7845	1.7855	4.9924
H13	2.8192	3.2342	4.2937	4.5636	4.7845	2.8156	3.0791	2.1906	3.0970	2.5656	1.1011	1.7845		1.7902	4.9855
H14	4.2581	4.4052	4.7692	4.9720	4.9055	3.5572	3.8210	2.1989	2.5541	2.4941	1.1005	1.7855	1.7902		5.6908
H15	2.9959	3.2515	1.1008	1.7854	1.7869	2.2076	2.5203	3.5375	3.7476	3.8471	4.7962	4.9924	4.9855	5.6908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	112.130	S1	C6	H7	105.168
S1	C6	C8	112.903	H2	S1	C6	94.055
C3	C6	H7	108.010	C3	C6	C8	110.425
H4	C3	H5	108.136	H4	C3	C6	110.753
H4	C3	H15	108.332	H5	C3	C6	110.395
H5	C3	H15	108.447	C6	C3	H15	110.692
C6	C8	H9	108.554	C6	C8	H10	109.130
C6	C8	C11	112.921	H7	C6	C8	107.866
C8	C11	H12	110.650	C8	C11	H13	109.964
C8	C11	H14	110.644	H9	C8	H10	107.107
H9	C8	C11	109.455	H10	C8	C11	109.502
H12	C11	H13	108.291	H12	C11	H14	108.419
H13	C11	H14	108.809

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

using model chemistry: B3LYP/STO-3G

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	0.087
2	H	-0.029
3	C	-0.221
4	H	0.069
5	H	0.073
6	C	-0.127
7	H	0.072
8	C	-0.130
9	H	0.068
10	H	0.064
11	C	-0.221
12	H	0.070
13	H	0.077
14	H	0.072
15	H	0.075

	x	y	z	Total
	-0.176	0.772	0.424	0.898
CHELPG
AIM
ESP

	x	y	z
x	4.099	-0.374	0.245
y	-0.374	4.713	-0.236
z	0.245	-0.236	4.224

<r²>	188.517
(<r²>)^1/2	13.730

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

using model chemistry: B3LYP/STO-3G

States and conformations

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