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	hartrees
Energy at 0K	-556.258562
Energy at 298.15K	-556.269383
HF Energy	-556.043521
Nuclear repulsion energy	236.528616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3013	28.89
2	A	3173	3012	11.35
3	A	3150	2990	39.97
4	A	3143	2983	30.67
5	A	3100	2943	26.05
6	A	3084	2928	5.35
7	A	3082	2925	21.01
8	A	3075	2918	28.29
9	A	3056	2901	22.19
10	A	2714	2576	18.65
11	A	1559	1480	4.84
12	A	1547	1469	8.07
13	A	1546	1468	1.63
14	A	1543	1465	7.25
15	A	1531	1454	1.00
16	A	1460	1386	7.72
17	A	1457	1383	1.00
18	A	1417	1345	1.64
19	A	1365	1295	12.89
20	A	1342	1274	1.28
21	A	1309	1242	3.86
22	A	1212	1150	1.23
23	A	1151	1092	12.35
24	A	1146	1088	1.48
25	A	1058	1004	0.07
26	A	1033	980	7.08
27	A	995	944	3.23
28	A	898	852	6.97
29	A	870	826	4.45
30	A	809	768	7.04
31	A	621	589	4.96
32	A	463	440	0.48
33	A	385	365	1.12
34	A	338	321	1.28
35	A	263	250	0.22
36	A	237	225	0.76
37	A	223	212	2.26
38	A	206	195	18.16
39	A	113	107	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.625	-1.164	0.020
H2	0.745	-1.106	1.112
C3	1.530	1.172	0.017
H4	1.658	1.140	1.097
H5	1.336	2.200	-0.291
C6	0.352	0.269	-0.387
H7	0.225	0.305	-1.471
C8	-0.927	0.808	0.286
H9	-1.093	1.839	-0.031
H10	-0.792	0.781	1.369
C11	-2.154	-0.028	-0.097
H12	-2.293	-0.004	-1.174
H13	-2.012	-1.060	0.222
H14	-3.040	0.376	0.393
H15	2.446	0.819	-0.462

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.1001	2.5053	2.7444	3.4526	1.5147	2.1316	2.5237	3.4602	2.7586	3.0051	3.3597	2.6469	3.9935	2.7351
H2	1.1001		2.6474	2.4244	3.6404	2.0724	2.9897	2.6726	3.6551	2.4471	3.3212	3.9586	2.8972	4.1283	3.0133
C3	2.5053	2.6474		1.0885	1.0905	1.5383	2.1612	2.4984	2.7068	2.7154	3.8766	4.1736	4.1918	4.6546	1.0920
H4	2.7444	2.4244	1.0885		1.7764	2.1601	3.0574	2.7293	3.0543	2.4906	4.1618	4.6986	4.3670	4.8117	1.7759
H5	3.4526	3.6404	1.0905	1.7764		2.1696	2.4941	2.7188	2.4693	3.0493	4.1455	4.3372	4.7013	4.7905	1.7801
C6	1.5147	2.0724	1.5383	2.1601	2.1696		1.0919	1.5428	2.1634	2.1578	2.5407	2.7733	2.7798	3.4829	2.1663
H7	2.1316	2.9897	2.1612	3.0574	2.4941	1.0919		2.1600	2.4822	3.0539	2.7672	2.5537	3.1197	3.7602	2.4940
C8	2.5237	2.6726	2.4984	2.7293	2.7188	1.5428	2.1600		1.0913	1.0921	1.5335	2.1582	2.1613	2.1598	3.4550
H9	3.4602	3.6551	2.7068	3.0543	2.4693	2.1634	2.4822	1.0913		1.7809	2.1486	2.4789	3.0520	2.4726	3.7080
H10	2.7586	2.4471	2.7154	2.4906	3.0493	2.1578	3.0539	1.0921	1.7809		2.1586	3.0559	2.4886	2.4846	3.7199
C11	3.0051	3.3212	3.8766	4.1618	4.1455	2.5407	2.7672	1.5335	2.1486	2.1586		1.0863	1.0899	1.0901	4.6920
H12	3.3597	3.9586	4.1736	4.6986	4.3372	2.7733	2.5537	2.1582	2.4789	3.0559	1.0863		1.7730	1.7773	4.8628
H13	2.6469	2.8972	4.1918	4.3670	4.7013	2.7798	3.1197	2.1613	3.0520	2.4886	1.0899	1.7730		1.7748	4.8861
H14	3.9935	4.1283	4.6546	4.8117	4.7905	3.4829	3.7602	2.1598	2.4726	2.4846	1.0901	1.7773	1.7748		5.5704
H15	2.7351	3.0133	1.0920	1.7759	1.7801	2.1663	2.4940	3.4550	3.7080	3.7199	4.6920	4.8628	4.8861	5.5704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.288	S1	C6	H7	108.638
S1	C6	C8	111.260	H2	S1	C6	103.721
C3	C6	H7	109.328	C3	C6	C8	108.366
H4	C3	H5	109.219	H4	C3	C6	109.447
H4	C3	H15	109.066	H5	C3	C6	110.069
H5	C3	H15	109.297	C6	C3	H15	109.723
C6	C8	H9	109.229	C6	C8	H10	108.755
C6	C8	C11	111.360	H7	C6	C8	108.931
C8	C11	H12	109.752	C8	C11	H13	109.794
C8	C11	H14	109.659	H9	C8	H10	109.304
H9	C8	C11	108.715	H10	C8	C11	109.453
H12	C11	H13	109.124	H12	C11	H14	109.494
H13	C11	H14	109.000

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

using model chemistry: B2PLYP/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	-0.082
2	H	0.088
3	C	-0.452
4	H	0.153
5	H	0.156
6	C	-0.269
7	H	0.180
8	C	-0.261
9	H	0.149
10	H	0.146
11	C	-0.466
12	H	0.147
13	H	0.181
14	H	0.152
15	H	0.176

	x	y	z
x	8.962	-0.482	0.207
y	-0.482	9.196	-0.161
z	0.207	-0.161	7.750

<r²>	188.916
(<r²>)^1/2	13.745

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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