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	hartrees
Energy at 0K	-553.685903
Energy at 298.15K	-553.696564
Nuclear repulsion energy	231.871161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3043	18.54
2	A	3055	3038	18.76
3	A	3035	3018	49.28
4	A	3028	3011	15.93
5	A	3010	2993	2.24
6	A	2983	2966	14.72
7	A	2975	2959	16.40
8	A	2965	2949	32.92
9	A	2947	2931	16.90
10	A	2366	2353	38.08
11	A	1541	1533	5.60
12	A	1527	1519	8.57
13	A	1526	1518	2.37
14	A	1522	1514	9.92
15	A	1504	1496	2.14
16	A	1425	1417	4.73
17	A	1420	1413	10.67
18	A	1358	1351	1.72
19	A	1325	1318	9.14
20	A	1310	1302	3.61
21	A	1253	1246	8.56
22	A	1167	1161	2.51
23	A	1109	1103	8.28
24	A	1088	1082	6.18
25	A	1009	1003	8.97
26	A	996	990	2.50
27	A	954	949	5.47
28	A	851	847	3.80
29	A	811	806	8.51
30	A	789	785	12.09
31	A	540	537	11.46
32	A	444	442	0.34
33	A	361	359	0.53
34	A	315	313	1.44
35	A	255	254	0.28
36	A	239	237	8.90
37	A	220	219	10.91
38	A	214	213	5.74
39	A	119	118	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	1.016	-1.239	-0.008
H2	1.158	-1.015	1.356
C3	1.204	1.622	-0.005
H4	1.389	1.634	1.083
H5	0.784	2.603	-0.293
C6	0.208	0.499	-0.371
H7	0.060	0.456	-1.462
C8	-1.157	0.646	0.346
H9	-1.523	1.673	0.152
H10	-0.999	0.559	1.437
C11	-2.227	-0.378	-0.121
H12	-2.436	-0.253	-1.197
H13	-1.862	-1.404	0.045
H14	-3.168	-0.236	0.434
H15	2.164	1.480	-0.523

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3898	2.8678	3.0959	3.8601	1.9513	2.4298	2.8989	3.8671	3.0631	3.3573	3.7823	2.8834	4.3259	2.9964
H2	1.3898		2.9681	2.6728	3.9937	2.4860	3.3636	3.0232	3.9827	2.6715	3.7477	4.4744	3.3153	4.4918	3.2815
C3	2.8678	2.9681		1.1035	1.1054	1.5451	2.1894	2.5794	2.7317	2.8392	3.9733	4.2649	4.3081	4.7714	1.1001
H4	3.0959	2.6728	1.1035		1.7885	2.1903	3.1036	2.8292	3.0573	2.6425	4.3098	4.8366	4.5688	4.9690	1.7896
H5	3.8601	3.9937	1.1054	1.7885		2.1826	2.5498	2.8296	2.5261	3.2163	4.2403	4.3979	4.8132	4.9203	1.7945
C6	1.9513	2.4860	1.5451	2.1903	2.1826		1.1016	1.5497	2.1561	2.1750	2.6004	2.8706	2.8426	3.5486	2.1933
H7	2.4298	3.3636	2.1894	3.1036	2.5498	1.1016		2.1883	2.5677	3.0881	2.7793	2.6083	3.0700	3.8079	2.5216
C8	2.8989	3.0232	2.5794	2.8292	2.8296	1.5497	2.1883		1.1075	1.1054	1.5526	2.1966	2.1879	2.1978	3.5332
H9	3.8671	3.9827	2.7317	3.0573	2.5261	2.1561	2.5677	1.1075		1.7791	2.1862	2.5230	3.0973	2.5366	3.7530
H10	3.0631	2.6715	2.8392	2.6425	3.2163	2.1750	3.0881	1.1054	1.7791		2.1941	3.1087	2.5563	2.5190	3.8331
C11	3.3573	3.7477	3.9733	4.3098	4.2403	2.6004	2.7793	1.5526	2.1862	2.1941		1.1036	1.1008	1.1025	4.7849
H12	3.7823	4.4744	4.2649	4.8366	4.3979	2.8706	2.6083	2.1966	2.5230	3.1087	1.1036		1.7882	1.7886	4.9618
H13	2.8834	3.3153	4.3081	4.5688	4.8132	2.8426	3.0700	2.1879	3.0973	2.5563	1.1008	1.7882		1.7947	4.9848
H14	4.3259	4.4918	4.7714	4.9690	4.9203	3.5486	3.8079	2.1978	2.5366	2.5190	1.1025	1.7886	1.7947		5.6832
H15	2.9964	3.2815	1.1001	1.7896	1.7945	2.1933	2.5216	3.5332	3.7530	3.8331	4.7849	4.9618	4.9848	5.6832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	109.666	S1	C6	H7	101.846
S1	C6	C8	111.275	H2	S1	C6	94.662
C3	C6	H7	110.498	C3	C6	C8	112.912
H4	C3	H5	108.135	H4	C3	C6	110.467
H4	C3	H15	108.612	H5	C3	C6	109.752
H5	C3	H15	108.911	C6	C3	H15	110.899
C6	C8	H9	107.293	C6	C8	H10	108.850
C6	C8	C11	113.906	H7	C6	C8	110.102
C8	C11	H12	110.434	C8	C11	H13	109.914
C8	C11	H14	110.592	H9	C8	H10	107.012
H9	C8	C11	109.393	H10	C8	C11	110.127
H12	C11	H13	108.419	H12	C11	H14	108.342
H13	C11	H14	109.086

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

using model chemistry: BLYP/3-21G

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	-0.010
2	H	0.064
3	C	-0.499
4	H	0.180
5	H	0.183
6	C	-0.399
7	H	0.218
8	C	-0.328
9	H	0.184
10	H	0.176
11	C	-0.523
12	H	0.173
13	H	0.208
14	H	0.174
15	H	0.199

	x	y	z	Total
	-0.751	1.882	0.653	2.129
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	194.727
(<r²>)^1/2	13.954

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

using model chemistry: BLYP/3-21G

States and conformations

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