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	hartrees
Energy at 0K	-552.097417
Energy at 298.15K	-552.108610
Nuclear repulsion energy	237.011762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	2963	27.33
2	A	3278	2959	20.40
3	A	3258	2940	57.24
4	A	3251	2934	20.39
5	A	3233	2918	2.70
6	A	3221	2907	5.37
7	A	3200	2888	15.20
8	A	3197	2885	51.83
9	A	3191	2880	2.30
10	A	2881	2600	12.12
11	A	1679	1515	6.65
12	A	1671	1508	11.97
13	A	1668	1506	2.68
14	A	1667	1504	8.92
15	A	1653	1492	2.75
16	A	1578	1425	5.84
17	A	1576	1423	11.21
18	A	1506	1359	2.47
19	A	1474	1331	7.35
20	A	1450	1308	0.93
21	A	1409	1272	2.77
22	A	1296	1170	1.37
23	A	1248	1126	12.39
24	A	1198	1082	5.69
25	A	1114	1006	9.00
26	A	1087	981	2.17
27	A	1032	931	3.15
28	A	991	895	8.72
29	A	902	814	5.01
30	A	877	792	8.14
31	A	655	591	5.58
32	A	491	443	0.35
33	A	410	370	1.00
34	A	362	326	0.98
35	A	275	248	0.35
36	A	256	231	15.45
37	A	247	223	6.08
38	A	234	211	2.15
39	A	120	108	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.977	-1.208	-0.005
H2	1.167	-1.021	1.297
C3	1.215	1.569	-0.015
H4	1.404	1.598	1.053
H5	0.794	2.523	-0.312
C6	0.235	0.431	-0.355
H7	0.070	0.419	-1.427
C8	-1.120	0.638	0.352
H9	-1.438	1.660	0.164
H10	-0.978	0.539	1.423
C11	-2.219	-0.327	-0.125
H12	-2.394	-0.206	-1.190
H13	-1.935	-1.354	0.059
H14	-3.150	-0.128	0.394
H15	2.160	1.431	-0.525

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3281	2.7870	3.0294	3.7485	1.8335	2.3436	2.8170	3.7533	2.9857	3.3179	3.7117	2.9170	4.2850	2.9380
H2	1.3281		2.9034	2.6416	3.9103	2.3891	3.2701	2.9797	3.9061	2.6554	3.7377	4.4191	3.3566	4.5000	3.2120
C3	2.7870	2.9034		1.0849	1.0852	1.5397	2.1509	2.5411	2.6613	2.8180	3.9247	4.1907	4.2986	4.7013	1.0821
H4	3.0294	2.6416	1.0849		1.7582	2.1707	3.0527	2.7904	2.9786	2.6332	4.2688	4.7658	4.5670	4.9143	1.7583
H5	3.7485	3.9103	1.0852	1.7582		2.1656	2.4887	2.7674	2.4399	3.1763	4.1516	4.2876	4.7563	4.8039	1.7622
C6	1.8335	2.3891	1.5397	2.1707	2.1656		1.0839	1.5428	2.1398	2.1559	2.5791	2.8314	2.8412	3.5118	2.1751
H7	2.3436	3.2701	2.1509	3.0527	2.4887	1.0839		2.1514	2.5189	3.0392	2.7372	2.5539	3.0621	3.7396	2.4901
C8	2.8170	2.9797	2.5411	2.7904	2.7674	1.5428	2.1514		1.0863	1.0856	1.5382	2.1704	2.1724	2.1695	3.4866
H9	3.7533	3.9061	2.6613	2.9786	2.4399	2.1398	2.5189	1.0863		1.7478	2.1541	2.4954	3.0567	2.4854	3.6704
H10	2.9857	2.6554	2.8180	2.6332	3.1763	2.1559	3.0392	1.0856	1.7478		2.1652	3.0639	2.5222	2.4941	3.7998
C11	3.3179	3.7377	3.9247	4.2688	4.1516	2.5791	2.7372	1.5382	2.1541	2.1652		1.0851	1.0818	1.0843	4.7353
H12	3.7117	4.4191	4.1907	4.7658	4.2876	2.8314	2.5539	2.1704	2.4954	3.0639	1.0851		1.7574	1.7562	4.8846
H13	2.9170	3.3566	4.2986	4.5670	4.7563	2.8412	3.0621	2.1724	3.0567	2.5222	1.0818	1.7574		1.7586	4.9867
H14	4.2850	4.5000	4.7013	4.9143	4.8039	3.5118	3.7396	2.1695	2.4854	2.4941	1.0843	1.7562	1.7586		5.6093
H15	2.9380	3.2120	1.0821	1.7583	1.7622	2.1751	2.4901	3.4866	3.6704	3.7998	4.7353	4.8846	4.9867	5.6093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.125	S1	C6	H7	103.917
S1	C6	C8	112.811	H2	S1	C6	96.863
C3	C6	H7	108.895	C3	C6	C8	111.046
H4	C3	H5	108.236	H4	C3	C6	110.399
H4	C3	H15	108.459	H5	C3	C6	109.977
H5	C3	H15	108.796	C6	C3	H15	110.908
C6	C8	H9	107.681	C6	C8	H10	108.967
C6	C8	C11	113.670	H7	C6	C8	108.720
C8	C11	H12	110.464	C8	C11	H13	110.822
C8	C11	H14	110.442	H9	C8	H10	107.161
H9	C8	C11	109.111	H10	C8	C11	110.025
H12	C11	H13	108.386	H12	C11	H14	108.092
H13	C11	H14	108.553

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

using model chemistry: HF/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	CHELPG
1	S	-0.041	-0.365
2	H	0.113	0.201
3	C	-0.565	-0.500
4	H	0.202	0.142
5	H	0.207	0.139
6	C	-0.449	0.157
7	H	0.250	0.139
8	C	-0.405	-0.140
9	H	0.215	0.043
10	H	0.208	0.067
11	C	-0.590	-0.056
12	H	0.197	0.017
13	H	0.231	0.004
14	H	0.202	0.034
15	H	0.224	0.118

	x	y	z	Total
	-0.637	1.661	0.576	1.870
CHELPG	-0.575	1.663	0.553	1.845
AIM
ESP

	x	y	z
x	8.130	-0.501	0.256
y	-0.501	8.495	-0.218
z	0.256	-0.218	7.335

<r²>	188.729
(<r²>)^1/2	13.738

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

using model chemistry: HF/3-21G*

States and conformations

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