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	hartrees
Energy at 0K	-553.792495
Energy at 298.15K	-553.803433
Nuclear repulsion energy	235.635343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3024	12.39
2	A	3163	3019	14.48
3	A	3148	3005	33.96
4	A	3140	2997	14.31
5	A	3120	2979	1.35
6	A	3095	2954	7.70
7	A	3074	2934	18.53
8	A	3066	2926	27.18
9	A	3056	2917	10.68
10	A	2493	2379	27.83
11	A	1576	1504	7.91
12	A	1564	1493	14.54
13	A	1561	1490	4.09
14	A	1558	1487	13.87
15	A	1540	1470	4.08
16	A	1466	1400	11.96
17	A	1462	1396	18.43
18	A	1403	1339	1.36
19	A	1365	1303	8.97
20	A	1349	1287	1.72
21	A	1298	1239	5.37
22	A	1215	1160	2.20
23	A	1151	1099	10.34
24	A	1142	1090	4.93
25	A	1049	1001	1.45
26	A	1045	997	14.83
27	A	1010	965	7.49
28	A	889	849	6.19
29	A	863	823	8.20
30	A	818	781	15.40
31	A	598	571	9.51
32	A	467	446	0.38
33	A	382	364	1.02
34	A	332	317	1.58
35	A	266	254	1.09
36	A	252	240	18.73
37	A	234	223	5.13
38	A	229	218	6.48
39	A	125	120	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.963	-1.232	-0.007
H2	1.110	-1.013	1.341
C3	1.226	1.568	-0.004
H4	1.404	1.573	1.077
H5	0.833	2.551	-0.290
C6	0.221	0.479	-0.371
H7	0.069	0.449	-1.455
C8	-1.122	0.662	0.339
H9	-1.465	1.687	0.141
H10	-0.964	0.580	1.423
C11	-2.193	-0.336	-0.117
H12	-2.399	-0.213	-1.186
H13	-1.844	-1.359	0.050
H14	-3.126	-0.184	0.433
H15	2.180	1.406	-0.512

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3731	2.8126	3.0398	3.7962	1.9007	2.3925	2.8387	3.8004	3.0073	3.2824	3.7059	2.8104	4.2445	2.9494
H2	1.3731		2.9125	2.6160	3.9292	2.4388	3.3223	2.9655	3.9198	2.6171	3.6734	4.3977	3.2424	4.4115	3.2294
C3	2.8126	2.9125		1.0960	1.0968	1.5267	2.1671	2.5405	2.6977	2.7945	3.9146	4.2081	4.2418	4.7119	1.0926
H4	3.0398	2.6160	1.0960		1.7755	2.1667	3.0754	2.7850	3.0200	2.5909	4.2432	4.7720	4.4943	4.9013	1.7765
H5	3.7962	3.9292	1.0968	1.7755		2.1620	2.5217	2.7907	2.4924	3.1699	4.1853	4.3457	4.7505	4.8658	1.7816
C6	1.9007	2.4388	1.5267	2.1667	2.1620		1.0946	1.5308	2.1366	2.1526	2.5600	2.8295	2.7962	3.5057	2.1720
H7	2.3925	3.3223	2.1671	3.0754	2.5217	1.0946		2.1640	2.5361	3.0602	2.7419	2.5687	3.0314	3.7645	2.5028
C8	2.8387	2.9655	2.5405	2.7850	2.7907	1.5308	2.1640		1.0991	1.0981	1.5327	2.1729	2.1652	2.1770	3.4907
H9	3.8004	3.9198	2.6977	3.0200	2.4924	2.1366	2.5361	1.0991		1.7665	2.1654	2.4985	3.0710	2.5191	3.7137
H10	3.0073	2.6171	2.7945	2.5909	3.1699	2.1526	3.0602	1.0981	1.7665		2.1724	3.0811	2.5335	2.4975	3.7831
C11	3.2824	3.6734	3.9146	4.2432	4.1853	2.5600	2.7419	1.5327	2.1654	2.1724		1.0956	1.0936	1.0943	4.7234
H12	3.7059	4.3977	4.2081	4.7720	4.3457	2.8295	2.5687	2.1729	2.4985	3.0811	1.0956		1.7746	1.7752	4.9033
H13	2.8104	3.2424	4.2418	4.4943	4.7505	2.7962	3.0314	2.1652	3.0710	2.5335	1.0936	1.7746		1.7811	4.9146
H14	4.2445	4.4115	4.7119	4.9013	4.8658	3.5057	3.7645	2.1770	2.5191	2.4975	1.0943	1.7752	1.7811		5.6194
H15	2.9494	3.2294	1.0926	1.7765	1.7816	2.1720	2.5028	3.4907	3.7137	3.7831	4.7234	4.9033	4.9146	5.6194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	109.818	S1	C6	H7	102.679
S1	C6	C8	111.182	H2	S1	C6	94.945
C3	C6	H7	110.445	C3	C6	C8	112.387
H4	C3	H5	108.134	H4	C3	C6	110.331
H4	C3	H15	108.529	H5	C3	C6	109.909
H5	C3	H15	108.921	C6	C3	H15	110.951
C6	C8	H9	107.534	C6	C8	H10	108.824
C6	C8	C11	113.367	H7	C6	C8	109.913
C8	C11	H12	110.418	C8	C11	H13	109.931
C8	C11	H14	110.820	H9	C8	H10	107.024
H9	C8	C11	109.625	H10	C8	C11	110.240
H12	C11	H13	108.312	H12	C11	H14	108.315
H13	C11	H14	108.983

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

using model chemistry: mPW1PW91/3-21G

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	0.011
2	H	0.085
3	C	-0.598
4	H	0.215
5	H	0.222
6	C	-0.515
7	H	0.268
8	C	-0.413
9	H	0.227
10	H	0.217
11	C	-0.627
12	H	0.211
13	H	0.245
14	H	0.213
15	H	0.239

	x	y	z	Total
	-0.726	1.973	0.720	2.222
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>	188.763
(<r²>)^1/2	13.739

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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