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	hartrees
Energy at 0K	-554.792110
Energy at 298.15K	-554.802785
Nuclear repulsion energy	239.142704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3028	8.84
2	A	3058	3021	12.39
3	A	3040	3003	18.48
4	A	3028	2990	20.16
5	A	2980	2944	17.08
6	A	2965	2929	19.58
7	A	2961	2925	20.05
8	A	2954	2918	7.06
9	A	2937	2901	17.11
10	A	2592	2560	2.97
11	A	1436	1418	9.47
12	A	1418	1401	7.10
13	A	1417	1400	16.63
14	A	1412	1394	13.42
15	A	1400	1382	1.93
16	A	1342	1325	17.14
17	A	1339	1322	13.78
18	A	1321	1304	3.50
19	A	1268	1252	10.61
20	A	1244	1229	0.13
21	A	1218	1203	2.43
22	A	1148	1134	2.10
23	A	1117	1104	1.53
24	A	1082	1069	9.16
25	A	1048	1035	2.08
26	A	971	959	10.71
27	A	938	926	6.17
28	A	849	838	2.88
29	A	843	833	8.36
30	A	765	755	10.00
31	A	614	606	3.52
32	A	453	447	0.37
33	A	372	368	1.09
34	A	323	319	1.15
35	A	259	256	0.37
36	A	229	227	1.21
37	A	219	216	1.09
38	A	194	191	16.26
39	A	122	120	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.918	-1.218	-0.005
H2	1.161	-0.965	1.311
C3	1.240	1.515	-0.012
H4	1.428	1.532	1.075
H5	0.856	2.509	-0.298
C6	0.241	0.441	-0.352
H7	0.085	0.410	-1.447
C8	-1.095	0.667	0.321
H9	-1.403	1.708	0.108
H10	-0.943	0.616	1.417
C11	-2.173	-0.293	-0.107
H12	-2.373	-0.206	-1.188
H13	-1.861	-1.332	0.089
H14	-3.119	-0.109	0.424
H15	2.202	1.349	-0.518

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3619	2.7518	2.9983	3.7390	1.8255	2.3295	2.7768	3.7369	2.9744	3.2282	3.6408	2.7829	4.2083	2.9154
H2	1.3619		2.8123	2.5227	3.8412	2.3647	3.2649	2.9552	3.8952	2.6341	3.6853	4.3947	3.2806	4.4541	3.1278
C3	2.7518	2.8123		1.1038	1.1035	1.5052	2.1476	2.5059	2.6528	2.7596	3.8633	4.1706	4.2104	4.6715	1.0993
H4	2.9983	2.5227	1.1038		1.7803	2.1533	3.0700	2.7716	2.9974	2.5651	4.2070	4.7530	4.4714	4.8777	1.7803
H5	3.7390	3.8412	1.1035	1.7803		2.1576	2.5134	2.7531	2.4307	3.1243	4.1304	4.3108	4.7200	4.8133	1.7906
C6	1.8255	2.3647	1.5052	2.1533	2.1576		1.1066	1.5128	2.1261	2.1358	2.5352	2.8195	2.7850	3.4917	2.1669
H7	2.3295	3.2649	2.1476	3.0700	2.5134	1.1066		2.1413	2.5135	3.0499	2.7183	2.5470	3.0299	3.7461	2.4950
C8	2.7768	2.9552	2.5059	2.7716	2.7531	1.5128	2.1413		1.1068	1.1071	1.5061	2.1620	2.1531	2.1700	3.4691
H9	3.7369	3.8952	2.6528	2.9974	2.4307	2.1261	2.5135	1.1068		1.7660	2.1550	2.5067	3.0742	2.5187	3.6765
H10	2.9744	2.6341	2.7596	2.5651	3.1243	2.1358	3.0499	1.1071	1.7660		2.1591	3.0831	2.5295	2.4990	3.7643
C11	3.2282	3.6853	3.8633	4.2070	4.1304	2.5352	2.7183	1.5061	2.1550	2.1591		1.1029	1.1019	1.1000	4.6907
H12	3.6408	4.3947	4.1706	4.7530	4.3108	2.8195	2.5470	2.1620	2.5067	3.0831	1.1029		1.7777	1.7788	4.8777
H13	2.7829	3.2806	4.2104	4.4714	4.7200	2.7850	3.0299	2.1531	3.0742	2.5295	1.1019	1.7777		1.7859	4.9049
H14	4.2083	4.4541	4.6715	4.8777	4.8133	3.4917	3.7461	2.1700	2.5187	2.4990	1.1000	1.7788	1.7859		5.5962
H15	2.9154	3.1278	1.0993	1.7803	1.7906	2.1669	2.4950	3.4691	3.6765	3.7643	4.6907	4.8777	4.9049	5.5962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.054	S1	C6	H7	102.428
S1	C6	C8	112.233	H2	S1	C6	94.670
C3	C6	H7	109.689	C3	C6	C8	112.269
H4	C3	H5	107.515	H4	C3	C6	110.296
H4	C3	H15	107.814	H5	C3	C6	110.663
H5	C3	H15	108.756	C6	C3	H15	111.659
C6	C8	H9	107.501	C6	C8	H10	108.220
C6	C8	C11	114.230	H7	C6	C8	108.677
C8	C11	H12	110.981	C8	C11	H13	110.329
C8	C11	H14	111.803	H9	C8	H10	105.820
H9	C8	C11	110.193	H10	C8	C11	110.490
H12	C11	H13	107.472	H12	C11	H14	107.705
H13	C11	H14	108.396

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

using model chemistry: LSDA/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	-0.029
2	H	0.091
3	C	-0.366
4	H	0.148
5	H	0.149
6	C	-0.473
7	H	0.209
8	C	-0.291
9	H	0.156
10	H	0.156
11	C	-0.398
12	H	0.145
13	H	0.172
14	H	0.153
15	H	0.180

	x	y	z	Total
	-0.568	1.664	0.499	1.828
CHELPG
AIM
ESP

	x	y	z
x	10.747	-0.393	0.178
y	-0.393	10.864	-0.060
z	0.178	-0.060	8.877

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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