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	hartrees
Energy at 0K	-556.630495
Energy at 298.15K	-556.641269
Nuclear repulsion energy	237.506919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3017	15.99
2	A	3155	3012	17.08
3	A	3139	2997	31.55
4	A	3129	2987	24.29
5	A	3086	2946	19.26
6	A	3064	2926	6.22
7	A	3061	2923	21.49
8	A	3054	2915	28.39
9	A	3040	2902	19.95
10	A	2712	2589	3.78
11	A	1509	1441	4.46
12	A	1498	1430	8.67
13	A	1496	1429	1.76
14	A	1492	1424	7.96
15	A	1479	1412	1.01
16	A	1412	1348	10.11
17	A	1409	1345	0.45
18	A	1382	1319	1.14
19	A	1329	1269	12.58
20	A	1307	1248	1.28
21	A	1275	1217	4.64
22	A	1188	1135	1.55
23	A	1135	1083	2.19
24	A	1123	1072	9.37
25	A	1052	1005	0.32
26	A	1011	965	7.36
27	A	975	931	3.17
28	A	880	840	5.38
29	A	862	823	4.30
30	A	790	754	7.42
31	A	623	595	3.71
32	A	456	436	0.40
33	A	376	359	0.81
34	A	331	316	1.36
35	A	254	242	0.11
36	A	233	222	2.28
37	A	220	210	7.22
38	A	210	200	7.68
39	A	113	107	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.968	-1.207	-0.006
H2	1.187	-1.006	1.305
C3	1.215	1.556	-0.015
H4	1.410	1.598	1.061
H5	0.803	2.524	-0.316
C6	0.236	0.437	-0.344
H7	0.083	0.403	-1.429
C8	-1.119	0.638	0.336
H9	-1.435	1.670	0.138
H10	-0.982	0.567	1.422
C11	-2.208	-0.322	-0.118
H12	-2.391	-0.228	-1.193
H13	-1.927	-1.358	0.083
H14	-3.149	-0.116	0.398
H15	2.169	1.410	-0.525

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3439	2.7739	3.0330	3.7480	1.8314	2.3237	2.8065	3.7516	2.9981	3.2992	3.6952	2.9010	4.2784	2.9258
H2	1.3439		2.8824	2.6249	3.9041	2.3889	3.2677	2.9932	3.9243	2.6821	3.7445	4.4329	3.3641	4.5186	3.1860
C3	2.7739	2.8824		1.0944	1.0950	1.5227	2.1470	2.5326	2.6572	2.8058	3.9059	4.1924	4.2868	4.6916	1.0911
H4	3.0330	2.6249	1.0944		1.7674	2.1675	3.0638	2.8001	2.9916	2.6296	4.2620	4.7814	4.5640	4.9151	1.7678
H5	3.7480	3.9041	1.0950	1.7674		2.1630	2.5016	2.7707	2.4380	3.1685	4.1480	4.3065	4.7630	4.8058	1.7755
C6	1.8314	2.3889	1.5227	2.1675	2.1630		1.0964	1.5290	2.1318	2.1491	2.5691	2.8400	2.8434	3.5089	2.1718
H7	2.3237	3.2677	2.1470	3.0638	2.5016	1.0964		2.1486	2.5236	3.0481	2.7375	2.5646	3.0708	3.7488	2.4866
C8	2.8065	2.9932	2.5326	2.8001	2.7707	1.5290	2.1486		1.0976	1.0968	1.5213	2.1697	2.1683	2.1663	3.4854
H9	3.7516	3.9243	2.6572	2.9916	2.4380	2.1318	2.5236	1.0976		1.7524	2.1521	2.5079	3.0684	2.4887	3.6738
H10	2.9981	2.6821	2.8058	2.6296	3.1685	2.1491	3.0481	1.0968	1.7524		2.1600	3.0752	2.5282	2.4921	3.7988
C11	3.2992	3.7445	3.9059	4.2620	4.1480	2.5691	2.7375	1.5213	2.1521	2.1600		1.0944	1.0921	1.0927	4.7249
H12	3.6952	4.4329	4.1924	4.7814	4.3065	2.8400	2.5646	2.1697	2.5079	3.0752	1.0944		1.7666	1.7656	4.8915
H13	2.9010	3.3641	4.2868	4.5640	4.7630	2.8434	3.0708	2.1683	3.0684	2.5282	1.0921	1.7666		1.7704	4.9813
H14	4.2784	4.5186	4.6916	4.9151	4.8058	3.5089	3.7488	2.1663	2.4887	2.4921	1.0927	1.7656	1.7704		5.6089
H15	2.9258	3.1860	1.0911	1.7678	1.7755	2.1718	2.4866	3.4854	3.6738	3.7988	4.7249	4.8915	4.9813	5.6089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.255	S1	C6	H7	102.125
S1	C6	C8	112.956	H2	S1	C6	96.378
C3	C6	H7	109.038	C3	C6	C8	112.178
H4	C3	H5	107.660	H4	C3	C6	110.772
H4	C3	H15	107.981	H5	C3	C6	110.378
H5	C3	H15	108.620	C6	C3	H15	111.312
C6	C8	H9	107.367	C6	C8	H10	108.745
C6	C8	C11	114.752	H7	C6	C8	108.730
C8	C11	H12	111.041	C8	C11	H13	111.068
C8	C11	H14	110.879	H9	C8	H10	105.991
H9	C8	C11	109.462	H10	C8	C11	110.130
H12	C11	H13	107.792	H12	C11	H14	107.664
H13	C11	H14	108.256

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.286
2	H	0.171
3	C	-0.454
4	H	0.144
5	H	0.144
6	C	-0.054
7	H	0.148
8	C	-0.224
9	H	0.130
10	H	0.128
11	C	-0.456
12	H	0.139
13	H	0.169
14	H	0.141
15	H	0.161

	x	y	z	Total
	-0.601	1.613	0.471	1.785
CHELPG
AIM
ESP

	x	y	z
x	9.741	-0.335	0.149
y	-0.335	9.757	-0.130
z	0.149	-0.130	8.067

<r²>	186.974
(<r²>)^1/2	13.674

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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