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	hartrees
Energy at 0K	-554.902314
Energy at 298.15K	-554.913376
HF Energy	-554.902314
Nuclear repulsion energy	237.401770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2931	43.41
2	A	3239	2930	24.20
3	A	3212	2906	83.64
4	A	3207	2901	30.22
5	A	3182	2879	11.36
6	A	3166	2864	14.19
7	A	3157	2856	15.91
8	A	3155	2854	58.47
9	A	3141	2842	19.95
10	A	2837	2567	3.05
11	A	1625	1470	4.66
12	A	1614	1460	5.34
13	A	1612	1459	6.76
14	A	1611	1457	4.50
15	A	1603	1450	1.03
16	A	1540	1393	6.19
17	A	1537	1391	0.80
18	A	1507	1363	1.69
19	A	1446	1308	16.24
20	A	1425	1289	1.34
21	A	1383	1251	4.92
22	A	1280	1158	1.28
23	A	1214	1098	10.30
24	A	1200	1085	1.74
25	A	1096	991	0.12
26	A	1089	985	4.30
27	A	1039	940	2.37
28	A	946	856	5.45
29	A	910	823	4.23
30	A	850	769	5.26
31	A	654	592	6.07
32	A	485	438	0.42
33	A	402	364	0.72
34	A	357	323	0.81
35	A	269	243	0.17
36	A	248	224	0.16
37	A	231	209	1.04
38	A	206	187	15.50
39	A	111	101	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.010	-1.188	-0.008
H2	1.242	-1.018	1.292
C3	1.172	1.585	-0.017
H4	1.372	1.633	1.048
H5	0.731	2.530	-0.316
C6	0.224	0.436	-0.342
H7	0.069	0.405	-1.414
C8	-1.132	0.604	0.347
H9	-1.461	1.624	0.169
H10	-0.997	0.511	1.421
C11	-2.220	-0.354	-0.124
H12	-2.391	-0.252	-1.190
H13	-1.958	-1.384	0.075
H14	-3.155	-0.140	0.381
H15	2.117	1.470	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3308	2.7774	3.0337	3.7409	1.8340	2.3238	2.8145	3.7470	2.9923	3.3377	3.7204	2.9755	4.3119	2.9261
H2	1.3308		2.9141	2.6655	3.9283	2.4114	3.2743	3.0255	3.9423	2.7139	3.7982	4.4659	3.4426	4.5746	3.2057
C3	2.7774	2.9141		1.0845	1.0850	1.5248	2.1358	2.5308	2.6401	2.8158	3.9087	4.1774	4.3154	4.6755	1.0812
H4	3.0337	2.6655	1.0845		1.7532	2.1637	3.0443	2.7963	2.9659	2.6479	4.2687	4.7671	4.5976	4.9073	1.7532
H5	3.7409	3.9283	1.0850	1.7532		2.1550	2.4821	2.7605	2.4207	3.1748	4.1305	4.2724	4.7647	4.7662	1.7580
C6	1.8340	2.4114	1.5248	2.1637	2.1550		1.0842	1.5303	2.1242	2.1457	2.5778	2.8345	2.8718	3.5033	2.1650
H7	2.3238	3.2743	2.1358	3.0443	2.4821	1.0842		2.1409	2.5163	3.0307	2.7349	2.5562	3.0866	3.7300	2.4715
C8	2.8145	3.0255	2.5308	2.7963	2.7605	1.5303	2.1409		1.0868	1.0860	1.5239	2.1640	2.1695	2.1558	3.4749
H9	3.7470	3.9423	2.6401	2.9659	2.4207	2.1242	2.5163	1.0868		1.7381	2.1385	2.4966	3.0500	2.4551	3.6487
H10	2.9923	2.7139	2.8158	2.6479	3.1748	2.1457	3.0307	1.0860	1.7381		2.1514	3.0568	2.5148	2.4820	3.7982
C11	3.3377	3.7982	3.9087	4.2687	4.1305	2.5778	2.7349	1.5239	2.1385	2.1514		1.0852	1.0813	1.0837	4.7222
H12	3.7204	4.4659	4.1774	4.7671	4.2724	2.8345	2.5562	2.1640	2.4966	3.0568	1.0852		1.7523	1.7508	4.8706
H13	2.9755	3.4426	4.3154	4.5976	4.7647	2.8718	3.0866	2.1695	3.0500	2.5148	1.0813	1.7523		1.7528	5.0116
H14	4.3119	4.5746	4.6755	4.9073	4.7662	3.5033	3.7300	2.1558	2.4551	2.4820	1.0837	1.7508	1.7528		5.5871
H15	2.9261	3.2057	1.0812	1.7532	1.7580	2.1650	2.4715	3.4749	3.6487	3.7982	4.7222	4.8706	5.0116	5.5871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.229	S1	C6	H7	102.504
S1	C6	C8	113.252	H2	S1	C6	98.010
C3	C6	H7	108.719	C3	C6	C8	111.869
H4	C3	H5	107.828	H4	C3	C6	110.913
H4	C3	H15	108.100	H5	C3	C6	110.184
H5	C3	H15	108.497	C6	C3	H15	111.210
C6	C8	H9	107.309	C6	C8	H10	109.014
C6	C8	C11	115.132	H7	C6	C8	108.745
C8	C11	H12	110.954	C8	C11	H13	111.636
C8	C11	H14	110.383	H9	C8	H10	106.251
H9	C8	C11	108.840	H10	C8	C11	109.900
H12	C11	H13	107.960	H12	C11	H14	107.656
H13	C11	H14	108.106

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.160
2	H	0.213
3	C	-1.510
4	H	0.322
5	H	0.393
6	C	0.669
7	H	0.442
8	C	-0.499
9	H	0.380
10	H	0.385
11	C	-1.286
12	H	0.386
13	H	0.548
14	H	0.278
15	H	0.440

	x	y	z	Total
	-0.698	1.644	0.438	1.838
CHELPG
AIM
ESP

	x	y	z
x	10.879	-0.228	0.111
y	-0.228	10.775	-0.116
z	0.111	-0.116	8.969

<r²>	188.645
(<r²>)^1/2	13.735

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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