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	hartrees
Energy at 0K	-555.509651
Energy at 298.15K	-555.520549
HF Energy	-554.804247
Nuclear repulsion energy	236.986494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3002	24.50
2	A	3197	3000	11.38
3	A	3175	2981	34.81
4	A	3168	2974	27.32
5	A	3127	2935	22.13
6	A	3112	2921	4.25
7	A	3103	2912	18.06
8	A	3096	2906	25.05
9	A	3081	2892	19.21
10	A	2734	2566	17.66
11	A	1569	1473	6.30
12	A	1558	1462	5.36
13	A	1556	1461	5.51
14	A	1554	1458	8.26
15	A	1547	1452	1.47
16	A	1476	1386	10.06
17	A	1473	1383	2.08
18	A	1438	1350	0.84
19	A	1385	1300	11.50
20	A	1357	1274	0.28
21	A	1325	1244	2.66
22	A	1231	1155	1.15
23	A	1170	1098	6.17
24	A	1165	1094	6.74
25	A	1080	1014	0.15
26	A	1048	983	6.86
27	A	1007	945	3.03
28	A	913	857	7.71
29	A	891	836	3.36
30	A	818	768	6.83
31	A	647	607	3.08
32	A	472	443	0.49
33	A	392	368	1.24
34	A	345	324	1.16
35	A	265	249	0.21
36	A	240	225	0.23
37	A	227	213	0.64
38	A	203	191	20.19
39	A	113	106	0.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.982	-1.204	-0.005
H2	1.216	-0.973	1.301
C3	1.203	1.567	-0.017
H4	1.397	1.603	1.061
H5	0.776	2.532	-0.314
C6	0.232	0.435	-0.349
H7	0.070	0.414	-1.434
C8	-1.122	0.627	0.343
H9	-1.445	1.660	0.154
H10	-0.980	0.543	1.428
C11	-2.215	-0.333	-0.120
H12	-2.389	-0.234	-1.197
H13	-1.940	-1.371	0.083
H14	-3.158	-0.120	0.393
H15	2.157	1.432	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3467	2.7799	3.0318	3.7540	1.8358	2.3432	2.8117	3.7579	2.9927	3.3162	3.7048	2.9288	4.2988	2.9335
H2	1.3467		2.8614	2.5940	3.8838	2.3824	3.2733	2.9912	3.9151	2.6711	3.7684	4.4472	3.4063	4.5483	3.1663
C3	2.7799	2.8614		1.0958	1.0957	1.5278	2.1500	2.5333	2.6544	2.8106	3.9122	4.1872	4.3037	4.6941	1.0926
H4	3.0318	2.5940	1.0958		1.7716	2.1708	3.0664	2.7957	2.9834	2.6284	4.2656	4.7754	4.5763	4.9164	1.7726
H5	3.7540	3.8838	1.0957	1.7716		2.1660	2.4976	2.7680	2.4312	3.1741	4.1467	4.2943	4.7717	4.7973	1.7783
C6	1.8358	2.3824	1.5278	2.1708	2.1660		1.0966	1.5326	2.1363	2.1538	2.5752	2.8339	2.8580	3.5146	2.1757
H7	2.3432	3.2733	2.1500	3.0664	2.4976	1.0966		2.1500	2.5238	3.0511	2.7397	2.5530	3.0866	3.7473	2.4919
C8	2.8117	2.9912	2.5333	2.7957	2.7680	1.5326	2.1500		1.0984	1.0981	1.5270	2.1715	2.1751	2.1697	3.4879
H9	3.7579	3.9151	2.6544	2.9834	2.4312	2.1363	2.5238	1.0984		1.7574	2.1551	2.5108	3.0727	2.4830	3.6734
H10	2.9927	2.6711	2.8106	2.6284	3.1741	2.1538	3.0511	1.0981	1.7574		2.1658	3.0788	2.5288	2.5018	3.8038
C11	3.3162	3.7684	3.9122	4.2656	4.1467	2.5752	2.7397	1.5270	2.1551	2.1658		1.0956	1.0927	1.0943	4.7333
H12	3.7048	4.4472	4.1872	4.7754	4.2943	2.8339	2.5530	2.1715	2.5108	3.0788	1.0956		1.7703	1.7700	4.8868
H13	2.9288	3.4063	4.3037	4.5763	4.7717	2.8580	3.0866	2.1751	3.0727	2.5288	1.0927	1.7703		1.7733	5.0024
H14	4.2988	4.5483	4.6941	4.9164	4.7973	3.5146	3.7473	2.1697	2.4830	2.5018	1.0943	1.7700	1.7733		5.6141
H15	2.9335	3.1663	1.0926	1.7726	1.7783	2.1757	2.4919	3.4879	3.6734	3.8038	4.7333	4.8868	5.0024	5.6141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.143	S1	C6	H7	103.176
S1	C6	C8	112.863	H2	S1	C6	95.710
C3	C6	H7	108.905	C3	C6	C8	111.736
H4	C3	H5	107.876	H4	C3	C6	110.586
H4	C3	H15	108.199	H5	C3	C6	110.208
H5	C3	H15	108.707	C6	C3	H15	111.170
C6	C8	H9	107.431	C6	C8	H10	108.782
C6	C8	C11	114.630	H7	C6	C8	108.578
C8	C11	H12	110.707	C8	C11	H13	111.172
C8	C11	H14	110.644	H9	C8	H10	106.276
H9	C8	C11	109.256	H10	C8	C11	110.108
H12	C11	H13	107.997	H12	C11	H14	107.850
H13	C11	H14	108.352

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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