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	hartrees
Energy at 0K	-556.228999
Energy at 298.15K	-556.239626
Nuclear repulsion energy	235.399888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3041	16.05
2	A	3075	3033	17.16
3	A	3060	3018	32.53
4	A	3047	3006	27.34
5	A	3002	2960	23.98
6	A	2984	2943	15.47
7	A	2983	2942	15.97
8	A	2975	2934	25.85
9	A	2956	2915	22.29
10	A	2614	2578	13.74
11	A	1473	1453	4.86
12	A	1461	1441	5.75
13	A	1460	1440	5.51
14	A	1455	1435	7.40
15	A	1441	1421	0.96
16	A	1373	1355	10.80
17	A	1370	1352	0.49
18	A	1338	1319	1.33
19	A	1287	1270	11.84
20	A	1265	1248	1.61
21	A	1235	1218	4.08
22	A	1149	1133	1.52
23	A	1099	1084	3.24
24	A	1089	1074	10.35
25	A	1021	1007	0.36
26	A	979	965	9.15
27	A	948	935	4.28
28	A	851	839	5.68
29	A	831	819	5.34
30	A	770	759	8.68
31	A	588	579	5.27
32	A	446	440	0.44
33	A	369	364	1.00
34	A	323	318	1.69
35	A	254	251	0.24
36	A	231	227	4.43
37	A	217	214	8.92
38	A	207	204	6.98
39	A	114	113	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.980	-1.220	-0.006
H2	1.185	-1.005	1.321
C3	1.219	1.573	-0.012
H4	1.413	1.612	1.074
H5	0.802	2.551	-0.311
C6	0.235	0.449	-0.348
H7	0.085	0.413	-1.444
C8	-1.132	0.644	0.331
H9	-1.457	1.682	0.120
H10	-0.993	0.587	1.428
C11	-2.221	-0.333	-0.115
H12	-2.409	-0.249	-1.199
H13	-1.926	-1.374	0.094
H14	-3.170	-0.132	0.406
H15	2.182	1.431	-0.524

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3601	2.8029	3.0613	3.7871	1.8592	2.3519	2.8367	3.7908	3.0356	3.3231	3.7220	2.9115	4.3104	2.9563
H2	1.3601		2.9031	2.6391	3.9319	2.4095	3.2963	3.0111	3.9545	2.7001	3.7565	4.4543	3.3640	4.5350	3.2155
C3	2.8029	2.9031		1.1037	1.1043	1.5313	2.1637	2.5505	2.6807	2.8173	3.9339	4.2300	4.3107	4.7271	1.1001
H4	3.0613	2.6391	1.1037		1.7815	2.1826	3.0888	2.8220	3.0246	2.6391	4.2898	4.8209	4.5850	4.9491	1.7827
H5	3.7871	3.9319	1.1043	1.7815		2.1775	2.5237	2.7905	2.4581	3.1784	4.1826	4.3521	4.7965	4.8467	1.7897
C6	1.8592	2.4095	1.5313	2.1826	2.1775		1.1062	1.5387	2.1448	2.1639	2.5878	2.8641	2.8610	3.5359	2.1877
H7	2.3519	3.2963	2.1637	3.0888	2.5237	1.1062		2.1648	2.5369	3.0726	2.7643	2.5927	3.0983	3.7842	2.5055
C8	2.8367	3.0111	2.5505	2.8220	2.7905	1.5387	2.1648		1.1074	1.1068	1.5300	2.1846	2.1815	2.1827	3.5114
H9	3.7908	3.9545	2.6807	3.0246	2.4581	2.1448	2.5369	1.1074		1.7668	2.1678	2.5252	3.0913	2.5114	3.7034
H10	3.0356	2.7001	2.8173	2.6391	3.1784	2.1639	3.0726	1.1068	1.7668		2.1760	3.0993	2.5486	2.5102	3.8214
C11	3.3231	3.7565	3.9339	4.2898	4.1826	2.5878	2.7643	1.5300	2.1678	2.1760		1.1035	1.1014	1.1018	4.7607
H12	3.7220	4.4543	4.2300	4.8209	4.3521	2.8641	2.5927	2.1846	2.5252	3.0993	1.1035		1.7803	1.7804	4.9353
H13	2.9115	3.3640	4.3107	4.5850	4.7965	2.8610	3.0983	2.1815	3.0913	2.5486	1.1014	1.7803		1.7859	5.0121
H14	4.3104	4.5350	4.7271	4.9491	4.8467	3.5359	3.7842	2.1827	2.5114	2.5102	1.1018	1.7804	1.7859		5.6528
H15	2.9563	3.2155	1.1001	1.7827	1.7897	2.1877	2.5055	3.5114	3.7034	3.8214	4.7607	4.9353	5.0121	5.6528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.154	S1	C6	H7	101.942
S1	C6	C8	112.863	H2	S1	C6	95.664
C3	C6	H7	109.181	C3	C6	C8	112.358
H4	C3	H5	107.567	H4	C3	C6	110.803
H4	C3	H15	107.983	H5	C3	C6	110.364
H5	C3	H15	108.561	C6	C3	H15	111.435
C6	C8	H9	107.178	C6	C8	H10	108.663
C6	C8	C11	114.983	H7	C6	C8	108.763
C8	C11	H12	111.064	C8	C11	H13	110.946
C8	C11	H14	111.019	H9	C8	H10	105.872
H9	C8	C11	109.520	H10	C8	C11	110.196
H12	C11	H13	107.692	H12	C11	H14	107.666
H13	C11	H14	108.312

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

using model chemistry: PBEPBE/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	-0.065
2	H	0.072
3	C	-0.348
4	H	0.123
5	H	0.124
6	C	-0.250
7	H	0.152
8	C	-0.191
9	H	0.117
10	H	0.113
11	C	-0.369
12	H	0.118
13	H	0.147
14	H	0.118
15	H	0.140

	x	y	z	Total
	-0.597	1.625	0.542	1.814
CHELPG
AIM
ESP

	x	y	z
x	9.623	-0.434	0.191
y	-0.434	9.771	-0.142
z	0.191	-0.142	8.075

<r²>	189.926
(<r²>)^1/2	13.781

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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