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	hartrees
Energy at 0K	-556.646586
Energy at 298.15K	-556.657527
HF Energy	-556.646586
Nuclear repulsion energy	236.980059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3006	21.49
2	A	3138	3001	24.24
3	A	3122	2987	44.38
4	A	3114	2979	31.26
5	A	3079	2945	17.99
6	A	3065	2932	8.28
7	A	3050	2917	22.88
8	A	3044	2911	36.39
9	A	3034	2902	20.06
10	A	2742	2623	5.97
11	A	1518	1452	7.40
12	A	1510	1444	11.91
13	A	1507	1442	1.28
14	A	1498	1433	11.59
15	A	1490	1425	1.45
16	A	1427	1365	10.87
17	A	1423	1361	2.77
18	A	1395	1334	0.72
19	A	1337	1278	13.39
20	A	1317	1259	0.54
21	A	1284	1228	3.64
22	A	1193	1141	1.51
23	A	1135	1086	2.26
24	A	1133	1084	11.55
25	A	1051	1005	0.17
26	A	1023	978	7.18
27	A	988	945	3.91
28	A	891	852	6.33
29	A	867	829	4.68
30	A	807	771	7.14
31	A	621	594	5.32
32	A	467	447	0.39
33	A	388	371	1.01
34	A	342	327	0.84
35	A	264	252	0.15
36	A	258	247	0.98
37	A	230	220	0.53
38	A	217	207	18.03
39	A	127	122	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	1.008	-1.195	-0.007
H2	1.208	-0.991	1.308
C3	1.178	1.586	-0.019
H4	1.374	1.632	1.057
H5	0.737	2.541	-0.319
C6	0.226	0.438	-0.342
H7	0.065	0.410	-1.425
C8	-1.132	0.608	0.348
H9	-1.462	1.639	0.169
H10	-0.992	0.517	1.431
C11	-2.220	-0.351	-0.124
H12	-2.394	-0.241	-1.199
H13	-1.941	-1.389	0.066
H14	-3.164	-0.152	0.388
H15	2.134	1.467	-0.533

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3462	2.7858	3.0432	3.7588	1.8416	2.3398	2.8211	3.7634	2.9997	3.3383	3.7285	2.9561	4.3186	2.9373
H2	1.3462		2.8981	2.6403	3.9172	2.3938	3.2769	2.9927	3.9169	2.6694	3.7698	4.4522	3.4084	4.5460	3.2068
C3	2.7858	2.8981		1.0945	1.0946	1.5259	2.1448	2.5357	2.6478	2.8206	3.9130	4.1825	4.3112	4.6949	1.0910
H4	3.0432	2.6403	1.0945		1.7681	2.1684	3.0610	2.7992	2.9720	2.6425	4.2718	4.7750	4.5936	4.9221	1.7694
H5	3.7588	3.9172	1.0946	1.7681		2.1641	2.4933	2.7706	2.4267	3.1863	4.1409	4.2802	4.7714	4.7928	1.7748
C6	1.8416	2.3938	1.5259	2.1684	2.1641		1.0951	1.5327	2.1334	2.1525	2.5791	2.8389	2.8636	3.5174	2.1757
H7	2.3398	3.2769	2.1448	3.0610	2.4933	1.0951		2.1481	2.5263	3.0473	2.7366	2.5533	3.0791	3.7451	2.4888
C8	2.8211	2.9927	2.5357	2.7992	2.7706	1.5327	2.1481		1.0969	1.0967	1.5251	2.1694	2.1730	2.1695	3.4898
H9	3.7634	3.9169	2.6478	2.9720	2.4267	2.1334	2.5263	1.0969		1.7535	2.1497	2.5054	3.0674	2.4802	3.6675
H10	2.9997	2.6694	2.8206	2.6425	3.1863	2.1525	3.0473	1.0967	1.7535		2.1638	3.0759	2.5292	2.5010	3.8115
C11	3.3383	3.7698	3.9130	4.2718	4.1409	2.5791	2.7366	1.5251	2.1497	2.1638		1.0943	1.0915	1.0926	4.7354
H12	3.7285	4.4522	4.1825	4.7750	4.2802	2.8389	2.5533	2.1694	2.5054	3.0759	1.0943		1.7672	1.7664	4.8848
H13	2.9561	3.4084	4.3112	4.5936	4.7714	2.8636	3.0791	2.1730	3.0674	2.5292	1.0915	1.7672		1.7694	5.0115
H14	4.3186	4.5460	4.6949	4.9221	4.7928	3.5174	3.7451	2.1695	2.4802	2.5010	1.0926	1.7664	1.7694		5.6153
H15	2.9373	3.2068	1.0910	1.7694	1.7748	2.1757	2.4888	3.4898	3.6675	3.8115	4.7354	4.8848	5.0115	5.6153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.290	S1	C6	H7	102.656
S1	C6	C8	113.131	H2	S1	C6	96.094
C3	C6	H7	108.718	C3	C6	C8	112.005
H4	C3	H5	107.739	H4	C3	C6	110.612
H4	C3	H15	108.116	H5	C3	C6	110.263
H5	C3	H15	108.592	C6	C3	H15	111.408
C6	C8	H9	107.286	C6	C8	H10	108.768
C6	C8	C11	115.015	H7	C6	C8	108.510
C8	C11	H12	110.755	C8	C11	H13	111.217
C8	C11	H14	110.870	H9	C8	H10	106.138
H9	C8	C11	109.055	H10	C8	C11	110.175
H12	C11	H13	107.897	H12	C11	H14	107.744
H13	C11	H14	108.224

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

using model chemistry: wB97X-D/6-311G**

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	-0.040
2	H	0.064
3	C	-0.272
4	H	0.115
5	H	0.117
6	C	-0.386
7	H	0.168
8	C	-0.217
9	H	0.120
10	H	0.121
11	C	-0.308
12	H	0.111
13	H	0.142
14	H	0.119
15	H	0.146

	x	y	z	Total
	-0.695	1.655	0.527	1.871
CHELPG
AIM
ESP

	x	y	z
x	10.046	-0.457	0.175
y	-0.457	10.271	-0.095
z	0.175	-0.095	8.512

<r²>	188.355
(<r²>)^1/2	13.724

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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