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	hartrees
Energy at 0K	-556.542096
Energy at 298.15K	-556.552890
Nuclear repulsion energy	234.787307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3009	17.79
2	A	3172	3002	21.23
3	A	3154	2985	42.83
4	A	3144	2976	28.30
5	A	3113	2947	6.92
6	A	3087	2922	12.12
7	A	3071	2907	23.69
8	A	3064	2900	32.92
9	A	3045	2882	25.70
10	A	2542	2406	41.40
11	A	1558	1475	9.19
12	A	1547	1465	14.26
13	A	1546	1464	1.79
14	A	1543	1460	13.50
15	A	1531	1449	2.50
16	A	1466	1388	22.91
17	A	1465	1387	0.73
18	A	1413	1338	1.84
19	A	1361	1288	8.48
20	A	1345	1273	4.52
21	A	1300	1231	4.82
22	A	1219	1154	2.35
23	A	1160	1098	3.07
24	A	1150	1089	11.22
25	A	1073	1016	0.12
26	A	1047	991	13.62
27	A	1012	958	7.19
28	A	882	835	2.75
29	A	857	812	10.17
30	A	812	769	14.35
31	A	589	557	10.65
32	A	468	443	0.54
33	A	378	358	1.17
34	A	332	314	1.47
35	A	256	243	0.27
36	A	235	222	0.61
37	A	220	208	2.92
38	A	195	184	26.79
39	A	117	110	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.022	-1.210	-0.009
H2	1.257	-0.978	1.327
C3	1.162	1.612	-0.012
H4	1.351	1.652	1.066
H5	0.729	2.574	-0.310
C6	0.205	0.478	-0.357
H7	0.055	0.432	-1.441
C8	-1.149	0.615	0.343
H9	-1.507	1.638	0.159
H10	-1.000	0.535	1.428
C11	-2.207	-0.385	-0.117
H12	-2.401	-0.283	-1.191
H13	-1.882	-1.411	0.068
H14	-3.151	-0.223	0.410
H15	2.120	1.492	-0.521

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3760	2.8253	3.0742	3.8068	1.9074	2.3839	2.8575	3.8124	3.0325	3.3349	3.7387	2.9121	4.3094	2.9612
H2	1.3760		2.9173	2.6441	3.9462	2.4619	3.3308	3.0480	3.9806	2.7182	3.7995	4.4948	3.4094	4.5655	3.2039
C3	2.8253	2.9173		1.0955	1.0961	1.5236	2.1586	2.5421	2.6751	2.8124	3.9179	4.2045	4.2913	4.7069	1.0918
H4	3.0742	2.6441	1.0955		1.7696	2.1716	3.0745	2.8015	2.9991	2.6277	4.2672	4.7871	4.5642	4.9214	1.7715
H5	3.8068	3.9462	1.0961	1.7696		2.1606	2.5137	2.7909	2.4687	3.1883	4.1721	4.3278	4.7790	4.8368	1.7754
C6	1.9074	2.4619	1.5236	2.1716	2.1606		1.0955	1.5298	2.1310	2.1539	2.5726	2.8401	2.8468	3.5134	2.1737
H7	2.3839	3.3308	2.1586	3.0745	2.5137	1.0955		2.1595	2.5399	3.0583	2.7448	2.5702	3.0701	3.7596	2.4970
C8	2.8575	3.0480	2.5421	2.8015	2.7909	1.5298	2.1595		1.0996	1.0984	1.5265	2.1739	2.1721	2.1719	3.4936
H9	3.8124	3.9806	2.6751	2.9991	2.4687	2.1310	2.5399	1.0996		1.7567	2.1576	2.5114	3.0734	2.4957	3.6937
H10	3.0325	2.7182	2.8124	2.6277	3.1883	2.1539	3.0583	1.0984	1.7567		2.1662	3.0808	2.5332	2.4984	3.8017
C11	3.3349	3.7995	3.9179	4.2672	4.1721	2.5726	2.7448	1.5265	2.1576	2.1662		1.0954	1.0930	1.0938	4.7341
H12	3.7387	4.4948	4.2045	4.7871	4.3278	2.8401	2.5702	2.1739	2.5114	3.0808	1.0954		1.7686	1.7687	4.9034
H13	2.9121	3.4094	4.2913	4.5642	4.7790	2.8468	3.0701	2.1721	3.0734	2.5332	1.0930	1.7686		1.7726	4.9796
H14	4.3094	4.5655	4.7069	4.9214	4.8368	3.5134	3.7596	2.1719	2.4957	2.4984	1.0938	1.7687	1.7726		5.6216
H15	2.9612	3.2039	1.0918	1.7715	1.7754	2.1737	2.4970	3.4936	3.6937	3.8017	4.7341	4.9034	4.9796	5.6216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.368	S1	C6	H7	101.667
S1	C6	C8	112.010	H2	S1	C6	95.793
C3	C6	H7	109.933	C3	C6	C8	112.722
H4	C3	H5	107.694	H4	C3	C6	110.963
H4	C3	H15	108.172	H5	C3	C6	110.056
H5	C3	H15	108.480	C6	C3	H15	111.361
C6	C8	H9	107.144	C6	C8	H10	108.977
C6	C8	C11	114.649	H7	C6	C8	109.580
C8	C11	H12	110.948	C8	C11	H13	110.949
C8	C11	H14	110.882	H9	C8	H10	106.116
H9	C8	C11	109.414	H10	C8	C11	110.159
H12	C11	H13	107.838	H12	C11	H14	107.785
H13	C11	H14	108.309

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

using model chemistry: mPW1PW91/6-31G

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	0.003
2	H	0.057
3	C	-0.467
4	H	0.166
5	H	0.171
6	C	-0.404
7	H	0.210
8	C	-0.285
9	H	0.168
10	H	0.163
11	C	-0.488
12	H	0.160
13	H	0.194
14	H	0.162
15	H	0.190

	x	y	z	Total
	-0.769	1.998	0.706	2.254
CHELPG
AIM
ESP

	x	y	z
x	8.804	-0.672	0.312
y	-0.672	9.318	-0.174
z	0.312	-0.174	7.848

<r²>	190.825
(<r²>)^1/2	13.814

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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