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	hartrees
Energy at 0K	-551.989665
Energy at 298.15K	-552.000815
Nuclear repulsion energy	235.294479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	2977	29.09
2	A	3286	2976	19.07
3	A	3276	2966	12.99
4	A	3254	2947	33.35
5	A	3245	2939	14.48
6	A	3224	2920	7.42
7	A	3201	2899	16.40
8	A	3197	2895	49.79
9	A	3190	2888	3.78
10	A	2618	2370	26.02
11	A	1679	1521	6.51
12	A	1670	1512	12.06
13	A	1667	1510	3.34
14	A	1666	1509	9.38
15	A	1652	1496	3.19
16	A	1581	1432	8.18
17	A	1577	1429	9.49
18	A	1511	1368	2.08
19	A	1468	1329	8.59
20	A	1449	1312	4.40
21	A	1390	1258	10.82
22	A	1297	1174	2.17
23	A	1234	1118	12.18
24	A	1202	1088	6.51
25	A	1119	1013	10.05
26	A	1092	989	2.93
27	A	1037	939	4.17
28	A	946	857	7.96
29	A	900	815	9.54
30	A	873	790	11.57
31	A	624	565	15.37
32	A	489	443	0.51
33	A	401	363	0.93
34	A	354	320	0.92
35	A	276	250	0.20
36	A	254	230	4.55
37	A	239	216	14.16
38	A	229	207	13.71
39	A	123	111	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	1.014	-1.210	-0.008
H2	1.197	-1.028	1.321
C3	1.176	1.607	-0.010
H4	1.366	1.626	1.058
H5	0.747	2.562	-0.295
C6	0.207	0.474	-0.364
H7	0.052	0.441	-1.434
C8	-1.141	0.622	0.355
H9	-1.495	1.635	0.182
H10	-0.986	0.517	1.424
C11	-2.209	-0.374	-0.125
H12	-2.404	-0.240	-1.184
H13	-1.882	-1.392	0.036
H14	-3.139	-0.220	0.411
H15	2.120	1.483	-0.524

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3537	2.8212	3.0498	3.7923	1.9015	2.3839	2.8514	3.7980	3.0059	3.3319	3.7420	2.9017	4.2898	2.9565
H2	1.3537		2.9516	2.6720	3.9624	2.4652	3.3249	3.0198	3.9539	2.6765	3.7576	4.4562	3.3558	4.5033	3.2497
C3	2.8212	2.9516		1.0847	1.0857	1.5320	2.1564	2.5437	2.6782	2.8149	3.9240	4.1958	4.2832	4.7046	1.0817
H4	3.0498	2.6720	1.0847		1.7577	2.1659	3.0558	2.7899	2.9918	2.6265	4.2638	4.7663	4.5497	4.9109	1.7582
H5	3.7923	3.9624	1.0857	1.7577		2.1574	2.5059	2.7835	2.4721	3.1849	4.1697	4.3091	4.7596	4.8305	1.7616
C6	1.9015	2.4652	1.5320	2.1659	2.1574		1.0809	1.5346	2.1310	2.1507	2.5718	2.8279	2.8296	3.5038	2.1686
H7	2.3839	3.3249	2.1564	3.0558	2.5059	1.0809		2.1571	2.5354	3.0415	2.7362	2.5600	3.0424	3.7439	2.4883
C8	2.8514	3.0198	2.5437	2.7899	2.7835	1.5346	2.1571		1.0869	1.0855	1.5378	2.1698	2.1700	2.1690	3.4851
H9	3.7980	3.9539	2.6782	2.9918	2.4721	2.1310	2.5354	1.0869		1.7471	2.1543	2.4919	3.0554	2.4890	3.6864
H10	3.0059	2.6765	2.8149	2.6265	3.1849	2.1507	3.0415	1.0855	1.7471		2.1654	3.0635	2.5245	2.4904	3.7922
C11	3.3319	3.7576	3.9240	4.2638	4.1697	2.5718	2.7362	1.5378	2.1543	2.1654		1.0850	1.0816	1.0841	4.7276
H12	3.7420	4.4562	4.1958	4.7663	4.3091	2.8279	2.5600	2.1698	2.4919	3.0635	1.0850		1.7570	1.7564	4.8855
H13	2.9017	3.3558	4.2832	4.5497	4.7596	2.8296	3.0424	2.1700	3.0554	2.5245	1.0816	1.7570		1.7596	4.9592
H14	4.2898	4.5033	4.7046	4.9109	4.8305	3.5038	3.7439	2.1690	2.4890	2.4904	1.0841	1.7564	1.7596		5.6062
H15	2.9565	3.2497	1.0817	1.7582	1.7616	2.1686	2.4883	3.4851	3.6864	3.7922	4.7276	4.8855	4.9592	5.6062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.039	S1	C6	H7	102.631
S1	C6	C8	111.721	H2	S1	C6	97.015
C3	C6	H7	110.039	C3	C6	C8	112.096
H4	C3	H5	108.165	H4	C3	C6	110.569
H4	C3	H15	108.499	H5	C3	C6	109.834
H5	C3	H15	108.739	C6	C3	H15	110.963
C6	C8	H9	107.530	C6	C8	H10	109.137
C6	C8	C11	113.667	H7	C6	C8	109.913
C8	C11	H12	110.454	C8	C11	H13	110.670
C8	C11	H14	110.444	H9	C8	H10	107.071
H9	C8	C11	109.121	H10	C8	C11	110.078
H12	C11	H13	108.383	H12	C11	H14	108.141
H13	C11	H14	108.674

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	ESP
1	S	0.026	-0.386	-0.420
2	H	0.061	0.198	0.227
3	C	-0.557	-0.410	-0.643
4	H	0.205	0.111	0.185
5	H	0.211	0.109	0.178
6	C	-0.519	0.212	0.107
7	H	0.266	0.109	0.180
8	C	-0.398	-0.070	-0.145
9	H	0.219	0.012	0.070
10	H	0.211	0.036	0.091
11	C	-0.589	0.006	-0.194
12	H	0.198	-0.006	0.054
13	H	0.235	-0.020	0.060
14	H	0.202	0.012	0.069
15	H	0.229	0.087	0.180

	x	y	z	Total
	-0.852	2.057	0.715	2.339
CHELPG	-0.615	1.676	0.542	1.865
AIM
ESP	-0.825	2.061	0.687	2.323

	x	y	z
x	7.952	-0.759	0.369
y	-0.759	8.708	-0.277
z	0.369	-0.277	7.442

<r²>	190.954
(<r²>)^1/2	13.819

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)