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	hartrees
Energy at 0K	-556.564499
Energy at 298.15K	-556.575261
Nuclear repulsion energy	236.320862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3035	16.01
2	A	3139	3029	15.99
3	A	3122	3013	31.93
4	A	3112	3003	26.15
5	A	3065	2958	23.77
6	A	3045	2938	5.77
7	A	3042	2936	23.08
8	A	3035	2928	34.64
9	A	3020	2914	23.09
10	A	2674	2581	5.94
11	A	1478	1427	4.79
12	A	1465	1414	3.11
13	A	1464	1412	10.18
14	A	1459	1408	7.76
15	A	1450	1399	0.68
16	A	1393	1344	6.67
17	A	1388	1339	3.08
18	A	1368	1320	1.01
19	A	1311	1265	11.70
20	A	1292	1247	2.06
21	A	1257	1213	5.03
22	A	1174	1133	2.09
23	A	1128	1089	2.18
24	A	1109	1070	8.27
25	A	1050	1014	0.55
26	A	1001	966	7.95
27	A	967	934	3.58
28	A	866	836	3.36
29	A	854	824	5.36
30	A	787	760	7.54
31	A	610	588	4.48
32	A	456	440	0.36
33	A	378	365	0.75
34	A	329	318	1.52
35	A	255	246	0.05
36	A	234	226	1.66
37	A	219	212	7.32
38	A	210	203	9.07
39	A	115	111	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.974	-1.215	-0.007
H2	1.162	-1.022	1.324
C3	1.216	1.565	-0.011
H4	1.408	1.610	1.074
H5	0.804	2.542	-0.317
C6	0.236	0.446	-0.344
H7	0.089	0.410	-1.439
C8	-1.125	0.642	0.328
H9	-1.449	1.679	0.118
H10	-0.990	0.588	1.424
C11	-2.211	-0.329	-0.115
H12	-2.403	-0.244	-1.198
H13	-1.920	-1.370	0.091
H14	-3.159	-0.126	0.408
H15	2.179	1.419	-0.519

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3581	2.7902	3.0557	3.7732	1.8481	2.3393	2.8227	3.7759	3.0257	3.3077	3.7102	2.8996	4.2935	2.9409
H2	1.3581		2.9118	2.6556	3.9399	2.4073	3.2917	2.9985	3.9452	2.6889	3.7318	4.4354	3.3370	4.5061	3.2235
C3	2.7902	2.9118		1.1027	1.1033	1.5243	2.1546	2.5393	2.6706	2.8076	3.9168	4.2167	4.2961	4.7087	1.0992
H4	3.0557	2.6556	1.1027		1.7795	2.1772	3.0812	2.8124	3.0135	2.6304	4.2743	4.8088	4.5738	4.9306	1.7806
H5	3.7732	3.9399	1.1033	1.7795		2.1719	2.5131	2.7836	2.4519	3.1736	4.1682	4.3390	4.7842	4.8320	1.7872
C6	1.8481	2.4073	1.5243	2.1772	2.1719		1.1050	1.5313	2.1385	2.1570	2.5771	2.8586	2.8522	3.5238	2.1801
H7	2.3393	3.2917	2.1546	3.0812	2.5131	1.1050		2.1572	2.5297	3.0653	2.7551	2.5885	3.0898	3.7746	2.4961
C8	2.8227	2.9985	2.5393	2.8124	2.7836	1.5313	2.1572		1.1060	1.1056	1.5227	2.1791	2.1762	2.1751	3.4989
H9	3.7759	3.9452	2.6706	3.0135	2.4519	2.1385	2.5297	1.1060		1.7631	2.1596	2.5174	3.0846	2.5027	3.6932
H10	3.0257	2.6889	2.8076	2.6304	3.1736	2.1570	3.0653	1.1056	1.7631		2.1680	3.0926	2.5440	2.4990	3.8098
C11	3.3077	3.7318	3.9168	4.2743	4.1682	2.5771	2.7551	1.5227	2.1596	2.1680		1.1028	1.1005	1.1009	4.7426
H12	3.7102	4.4354	4.2167	4.8088	4.3390	2.8586	2.5885	2.1791	2.5174	3.0926	1.1028		1.7783	1.7780	4.9220
H13	2.8996	3.3370	4.2961	4.5738	4.7842	2.8522	3.0898	2.1762	3.0846	2.5440	1.1005	1.7783		1.7835	4.9951
H14	4.2935	4.5061	4.7087	4.9306	4.8320	3.5238	3.7746	2.1751	2.5027	2.4990	1.1009	1.7780	1.7835		5.6337
H15	2.9409	3.2235	1.0992	1.7806	1.7872	2.1801	2.4961	3.4989	3.6932	3.8098	4.7426	4.9220	4.9951	5.6337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.298	S1	C6	H7	101.809
S1	C6	C8	112.954	H2	S1	C6	96.118
C3	C6	H7	109.016	C3	C6	C8	112.406
H4	C3	H5	107.539	H4	C3	C6	110.925
H4	C3	H15	107.935	H5	C3	C6	110.468
H5	C3	H15	108.473	C6	C3	H15	111.368
C6	C8	H9	107.261	C6	C8	H10	108.695
C6	C8	C11	115.099	H7	C6	C8	108.744
C8	C11	H12	111.186	C8	C11	H13	111.093
C8	C11	H14	110.979	H9	C8	H10	105.733
H9	C8	C11	109.463	H10	C8	C11	110.142
H12	C11	H13	107.634	H12	C11	H14	107.575
H13	C11	H14	108.218

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.107
2	H	0.084
3	C	-0.013
4	H	0.041
5	H	0.044
6	C	-0.256
7	H	0.070
8	C	-0.050
9	H	0.037
10	H	0.032
11	C	-0.067
12	H	0.039
13	H	0.055
14	H	0.040
15	H	0.053

	x	y	z	Total
	-0.535	1.492	0.498	1.661
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>	188.551
(<r²>)^1/2	13.731

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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