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	hartrees
Energy at 0K	-554.643447
Energy at 298.15K	-554.654126
Nuclear repulsion energy	236.265877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3036	10.28
2	A	3088	3025	14.74
3	A	3072	3009	24.04
4	A	3056	2994	22.92
5	A	3012	2951	10.47
6	A	2989	2929	12.73
7	A	2983	2922	21.36
8	A	2973	2912	19.34
9	A	2948	2888	22.04
10	A	2429	2380	35.11
11	A	1489	1459	12.04
12	A	1473	1443	13.08
13	A	1472	1442	7.91
14	A	1467	1438	19.03
15	A	1455	1425	3.12
16	A	1395	1366	41.90
17	A	1393	1365	1.23
18	A	1355	1327	1.96
19	A	1294	1268	8.09
20	A	1281	1255	2.70
21	A	1241	1216	2.63
22	A	1183	1159	3.10
23	A	1146	1123	1.88
24	A	1106	1084	8.66
25	A	1073	1051	1.84
26	A	1006	985	16.55
27	A	972	953	9.41
28	A	864	847	3.38
29	A	826	810	8.47
30	A	781	765	18.04
31	A	580	568	9.08
32	A	462	453	0.56
33	A	373	365	1.51
34	A	324	317	2.02
35	A	260	254	0.28
36	A	234	229	1.80
37	A	227	222	1.12
38	A	174	171	27.14
39	A	123	121	0.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.968	-1.224	-0.007
H2	1.180	-0.962	1.346
C3	1.198	1.568	-0.006
H4	1.375	1.584	1.087
H5	0.797	2.559	-0.292
C6	0.216	0.480	-0.366
H7	0.066	0.436	-1.462
C8	-1.124	0.650	0.324
H9	-1.471	1.685	0.118
H10	-0.962	0.598	1.422
C11	-2.176	-0.349	-0.106
H12	-2.382	-0.264	-1.189
H13	-1.824	-1.379	0.086
H14	-3.127	-0.196	0.432
H15	2.169	1.422	-0.506

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3949	2.8007	3.0404	3.7969	1.8966	2.3843	2.8281	3.7984	3.0149	3.2651	3.6798	2.7986	4.2449	2.9478
H2	1.3949		2.8683	2.5662	3.9019	2.4369	3.3291	2.9917	3.9425	2.6512	3.7074	4.4272	3.2844	4.4688	3.1768
C3	2.8007	2.8683		1.1071	1.1067	1.5090	2.1643	2.5182	2.6745	2.7652	3.8814	4.1919	4.2219	4.6914	1.1019
H4	3.0404	2.5662	1.1071		1.7849	2.1612	3.0870	2.7744	3.0081	2.5588	4.2148	4.7654	4.4736	4.8852	1.7871
H5	3.7969	3.9019	1.1067	1.7849		2.1596	2.5319	2.7769	2.4648	3.1429	4.1625	4.3451	4.7453	4.8490	1.7944
C6	1.8966	2.4369	1.5090	2.1612	2.1596		1.1081	1.5160	2.1286	2.1440	2.5444	2.8250	2.7965	3.5024	2.1731
H7	2.3843	3.3291	2.1643	3.0870	2.5319	1.1081		2.1569	2.5338	3.0665	2.7352	2.5607	3.0435	3.7660	2.5120
C8	2.8281	2.9917	2.5182	2.7744	2.7769	1.5160	2.1569		1.1110	1.1110	1.5131	2.1699	2.1596	2.1774	3.4824
H9	3.7984	3.9425	2.6745	3.0081	2.4648	2.1286	2.5338	1.1110		1.7723	2.1643	2.5177	3.0844	2.5262	3.7025
H10	3.0149	2.6512	2.7652	2.5588	3.1429	2.1440	3.0665	1.1110	1.7723		2.1685	3.0945	2.5368	2.5092	3.7686
C11	3.2651	3.7074	3.8814	4.2148	4.1625	2.5444	2.7352	1.5131	2.1643	2.1685		1.1059	1.1049	1.1031	4.7089
H12	3.6798	4.4272	4.1919	4.7654	4.3451	2.8250	2.5607	2.1699	2.5177	3.0945	1.1059		1.7827	1.7852	4.9012
H13	2.7986	3.2844	4.2219	4.4736	4.7453	2.7965	3.0435	2.1596	3.0844	2.5368	1.1049	1.7827		1.7927	4.9134
H14	4.2449	4.4688	4.6914	4.8852	4.8490	3.5024	3.7660	2.1774	2.5262	2.5092	1.1031	1.7852	1.7927		5.6166
H15	2.9478	3.1768	1.1019	1.7871	1.7944	2.1731	2.5120	3.4824	3.7025	3.7686	4.7089	4.9012	4.9134	5.6166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.130	S1	C6	H7	101.809
S1	C6	C8	111.445	H2	S1	C6	94.288
C3	C6	H7	110.648	C3	C6	C8	112.703
H4	C3	H5	107.467	H4	C3	C6	110.465
H4	C3	H15	108.001	H5	C3	C6	110.363
H5	C3	H15	108.679	C6	C3	H15	111.733
C6	C8	H9	107.239	C6	C8	H10	108.412
C6	C8	C11	114.276	H7	C6	C8	109.584
C8	C11	H12	110.938	C8	C11	H13	110.181
C8	C11	H14	111.711	H9	C8	H10	105.804
H9	C8	C11	110.189	H10	C8	C11	110.525
H12	C11	H13	107.480	H12	C11	H14	107.830
H13	C11	H14	108.560

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

using model chemistry: LSDA/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	-0.007
2	H	0.069
3	C	-0.478
4	H	0.165
5	H	0.172
6	C	-0.386
7	H	0.205
8	C	-0.276
9	H	0.166
10	H	0.157
11	C	-0.498
12	H	0.162
13	H	0.194
14	H	0.164
15	H	0.191

	x	y	z	Total
	-0.663	1.970	0.693	2.191
CHELPG
AIM
ESP

	x	y	z
x	9.159	-0.599	0.277
y	-0.599	9.619	-0.142
z	0.277	-0.142	8.101

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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