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	hartrees
Energy at 0K	-556.235761
Energy at 298.15K	-556.246352
Nuclear repulsion energy	235.807325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3041	15.01
2	A	3066	3034	16.09
3	A	3051	3020	29.55
4	A	3038	3007	24.08
5	A	2993	2962	21.31
6	A	2976	2945	20.54
7	A	2970	2939	16.60
8	A	2966	2936	18.59
9	A	2948	2918	21.20
10	A	2613	2587	4.92
11	A	1458	1443	4.04
12	A	1446	1431	7.57
13	A	1444	1429	1.53
14	A	1439	1424	7.44
15	A	1424	1409	0.90
16	A	1357	1343	9.42
17	A	1355	1341	0.10
18	A	1326	1312	1.47
19	A	1278	1265	11.77
20	A	1257	1244	2.17
21	A	1226	1213	5.31
22	A	1144	1132	1.84
23	A	1096	1084	2.16
24	A	1082	1070	8.71
25	A	1018	1008	0.47
26	A	973	963	7.40
27	A	942	932	3.26
28	A	847	838	4.52
29	A	828	820	4.55
30	A	764	756	7.53
31	A	592	586	4.14
32	A	443	438	0.37
33	A	364	361	0.74
34	A	320	317	1.45
35	A	247	244	0.10
36	A	227	225	3.84
37	A	215	212	7.50
38	A	205	203	4.76
39	A	111	110	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.974	-1.218	-0.006
H2	1.190	-1.005	1.318
C3	1.223	1.566	-0.015
H4	1.419	1.607	1.070
H5	0.809	2.545	-0.316
C6	0.236	0.444	-0.346
H7	0.085	0.404	-1.441
C8	-1.128	0.644	0.335
H9	-1.447	1.685	0.131
H10	-0.989	0.579	1.431
C11	-2.220	-0.326	-0.117
H12	-2.408	-0.234	-1.201
H13	-1.928	-1.368	0.085
H14	-3.168	-0.124	0.404
H15	2.185	1.419	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3579	2.7952	3.0553	3.7785	1.8496	2.3409	2.8282	3.7818	3.0240	3.3175	3.7187	2.9074	4.3038	2.9483
H2	1.3579		2.8967	2.6340	3.9264	2.4040	3.2892	3.0097	3.9496	2.6966	3.7616	4.4590	3.3728	4.5397	3.2053
C3	2.7952	2.8967		1.1034	1.1043	1.5308	2.1634	2.5493	2.6772	2.8210	3.9302	4.2228	4.3077	4.7244	1.0999
H4	3.0553	2.6340	1.1034		1.7816	2.1812	3.0876	2.8201	3.0175	2.6430	4.2884	4.8160	4.5859	4.9485	1.7819
H5	3.7785	3.9264	1.1043	1.7816		2.1772	2.5239	2.7899	2.4554	3.1851	4.1774	4.3415	4.7920	4.8432	1.7904
C6	1.8496	2.4040	1.5308	2.1812	2.1772		1.1060	1.5377	2.1450	2.1626	2.5842	2.8603	2.8561	3.5325	2.1866
H7	2.3409	3.2892	2.1634	3.0876	2.5239	1.1060		2.1640	2.5413	3.0710	2.7562	2.5842	3.0863	3.7775	2.5049
C8	2.8282	3.0097	2.5493	2.8201	2.7899	1.5377	2.1640		1.1071	1.1062	1.5296	2.1842	2.1806	2.1818	3.5097
H9	3.7818	3.9496	2.6772	3.0175	2.4554	2.1450	2.5413	1.1071		1.7666	2.1681	2.5254	3.0909	2.5114	3.7011
H10	3.0240	2.6966	2.8210	2.6430	3.1851	2.1626	3.0710	1.1062	1.7666		2.1753	3.0985	2.5469	2.5097	3.8229
C11	3.3175	3.7616	3.9302	4.2884	4.1774	2.5842	2.7562	1.5296	2.1681	2.1753		1.1034	1.1013	1.1015	4.7557
H12	3.7187	4.4590	4.2228	4.8160	4.3415	2.8603	2.5842	2.1842	2.5254	3.0985	1.1034		1.7807	1.7799	4.9274
H13	2.9074	3.3728	4.3077	4.5859	4.7920	2.8561	3.0863	2.1806	3.0909	2.5469	1.1013	1.7807		1.7857	5.0067
H14	4.3038	4.5397	4.7244	4.9485	4.8432	3.5325	3.7775	2.1818	2.5114	2.5097	1.1015	1.7799	1.7857		5.6489
H15	2.9483	3.2053	1.0999	1.7819	1.7904	2.1866	2.5049	3.5097	3.7011	3.8229	4.7557	4.9274	5.0067	5.6489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.213	S1	C6	H7	101.786
S1	C6	C8	112.894	H2	S1	C6	95.880
C3	C6	H7	109.206	C3	C6	C8	112.363
H4	C3	H5	107.604	H4	C3	C6	110.752
H4	C3	H15	107.944	H5	C3	C6	110.381
H5	C3	H15	108.645	C6	C3	H15	111.392
C6	C8	H9	107.263	C6	C8	H10	108.664
C6	C8	C11	114.808	H7	C6	C8	108.783
C8	C11	H12	111.067	C8	C11	H13	110.914
C8	C11	H14	110.998	H9	C8	H10	105.911
H9	C8	C11	109.579	H10	C8	C11	110.206
H12	C11	H13	107.739	H12	C11	H14	107.660
H13	C11	H14	108.324

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.295
2	H	0.164
3	C	-0.418
4	H	0.129
5	H	0.127
6	C	0.002
7	H	0.126
8	C	-0.183
9	H	0.111
10	H	0.110
11	C	-0.419
12	H	0.124
13	H	0.155
14	H	0.124
15	H	0.144

	x	y	z	Total
	-0.591	1.594	0.455	1.760
CHELPG
AIM
ESP

	x	y	z
x	10.165	-0.334	0.145
y	-0.334	10.133	-0.123
z	0.145	-0.123	8.275

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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