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	hartrees
Energy at 0K	-556.502175
Energy at 298.15K	-556.512739
HF Energy	-556.502175
Nuclear repulsion energy	233.434763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3031	23.05
2	A	3050	3026	24.23
3	A	3028	3003	47.62
4	A	3019	2994	35.59
5	A	2979	2955	34.87
6	A	2969	2945	15.79
7	A	2963	2939	36.68
8	A	2961	2937	7.29
9	A	2936	2912	27.38
10	A	2566	2546	25.45
11	A	1502	1490	3.86
12	A	1491	1478	5.18
13	A	1490	1477	2.73
14	A	1486	1474	6.03
15	A	1471	1460	0.75
16	A	1402	1390	5.23
17	A	1400	1388	0.41
18	A	1355	1344	2.95
19	A	1307	1297	13.38
20	A	1288	1277	3.94
21	A	1251	1241	5.78
22	A	1156	1146	1.32
23	A	1099	1090	10.78
24	A	1089	1080	3.09
25	A	1003	995	0.04
26	A	986	978	6.47
27	A	952	944	4.18
28	A	854	847	5.00
29	A	817	810	5.59
30	A	777	771	7.35
31	A	560	556	7.34
32	A	443	439	0.45
33	A	367	364	0.80
34	A	323	320	1.34
35	A	252	250	0.23
36	A	229	228	1.56
37	A	212	211	5.81
38	A	201	199	11.82
39	A	110	109	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	1.023	-1.213	-0.008
H2	1.237	-1.010	1.324
C3	1.192	1.613	-0.018
H4	1.393	1.669	1.066
H5	0.746	2.575	-0.325
C6	0.230	0.446	-0.341
H7	0.075	0.410	-1.434
C8	-1.152	0.619	0.344
H9	-1.489	1.655	0.151
H10	-1.020	0.541	1.439
C11	-2.249	-0.360	-0.123
H12	-2.421	-0.274	-1.210
H13	-1.972	-1.404	0.091
H14	-3.205	-0.148	0.384
H15	2.155	1.495	-0.536

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3638	2.8308	3.0981	3.8119	1.8687	2.3598	2.8660	3.8164	3.0572	3.3833	3.7674	3.0031	4.3778	2.9824
H2	1.3638		2.9464	2.6965	3.9770	2.4300	3.3125	3.0529	3.9887	2.7408	3.8294	4.5104	3.4599	4.6210	3.2525
C3	2.8308	2.9464		1.1036	1.1045	1.5462	2.1675	2.5711	2.6859	2.8566	3.9672	4.2464	4.3727	4.7527	1.1005
H4	3.0981	2.6965	1.1036		1.7817	2.1974	3.0937	2.8460	3.0233	2.6892	4.3352	4.8479	4.6603	4.9905	1.7825
H5	3.8119	3.9770	1.1045	1.7817		2.1912	2.5233	2.8066	2.4630	3.2200	4.1984	4.3508	4.8369	4.8504	1.7881
C6	1.8687	2.4300	1.5462	2.1974	2.1912		1.1044	1.5526	2.1587	2.1775	2.6157	2.8813	2.9083	3.5604	2.2011
H7	2.3598	3.3125	2.1675	3.0937	2.5233	1.1044		2.1709	2.5511	3.0778	2.7771	2.5980	3.1319	3.7912	2.5120
C8	2.8660	3.0529	2.5711	2.8460	2.8066	1.5526	2.1709		1.1067	1.1057	1.5430	2.1965	2.1978	2.1917	3.5327
H9	3.8164	3.9887	2.6859	3.0233	2.4630	2.1587	2.5511	1.1067		1.7668	2.1717	2.5383	3.0980	2.5002	3.7115
H10	3.0572	2.7408	2.8566	2.6892	3.2200	2.1775	3.0778	1.1057	1.7668		2.1830	3.1062	2.5514	2.5228	3.8589
C11	3.3833	3.8294	3.9672	4.3352	4.1984	2.6157	2.7771	1.5430	2.1717	2.1830		1.1039	1.1008	1.1028	4.7966
H12	3.7674	4.5104	4.2464	4.8479	4.3508	2.8813	2.5980	2.1965	2.5383	3.1062	1.1039		1.7812	1.7804	4.9524
H13	3.0031	3.4599	4.3727	4.6603	4.8369	2.9083	3.1319	2.1978	3.0980	2.5514	1.1008	1.7812		1.7841	5.0825
H14	4.3778	4.6210	4.7527	4.9905	4.8504	3.5604	3.7912	2.1917	2.5002	2.5228	1.1028	1.7804	1.7841		5.6810
H15	2.9824	3.2525	1.1005	1.7825	1.7881	2.2011	2.5120	3.5327	3.7115	3.8589	4.7966	4.9524	5.0825	5.6810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.638	S1	C6	H7	101.980
S1	C6	C8	113.471	H2	S1	C6	96.228
C3	C6	H7	108.573	C3	C6	C8	112.137
H4	C3	H5	107.591	H4	C3	C6	110.953
H4	C3	H15	107.951	H5	C3	C6	110.406
H5	C3	H15	108.378	C6	C3	H15	111.428
C6	C8	H9	107.349	C6	C8	H10	108.834
C6	C8	C11	115.335	H7	C6	C8	108.401
C8	C11	H12	111.077	C8	C11	H13	111.362
C8	C11	H14	110.765	H9	C8	H10	106.000
H9	C8	C11	108.978	H10	C8	C11	109.913
H12	C11	H13	107.789	H12	C11	H14	107.573
H13	C11	H14	108.121

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

using model chemistry: BLYP/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	-0.101
2	H	0.083
3	C	-0.397
4	H	0.133
5	H	0.133
6	C	-0.194
7	H	0.149
8	C	-0.199
9	H	0.121
10	H	0.119
11	C	-0.409
12	H	0.126
13	H	0.159
14	H	0.127
15	H	0.151

	x	y	z	Total
	-0.639	1.600	0.521	1.800
CHELPG
AIM
ESP

	x	y	z
x	9.519	-0.516	0.204
y	-0.516	9.713	-0.156
z	0.204	-0.156	7.994

<r²>	193.390
(<r²>)^1/2	13.906

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

using model chemistry: BLYP/6-31G*

States and conformations

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